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High oxygen concentration oxy-fuel circulating fluidized bed (CFB) combustion technology is a high efficiency and low cost oxy-fuel combustion technology, which also has high potential of optimization and efficiency improvement. In this research, energy efficiency is analysed to acquire the effects of flue gas recirculation mode, preheating temperature and oxygen purity on the net efficiency and energy consumption of the 50% oxy-fuel combustion system, so as to obtain the further optimization strategy. The following results are obtained by simulation. The optimal extraction position of recycled flue gas (RFG) is gas preheater outlet, and the net power generation efficiency increases by 0.23% to 25.08%. As the preheating temperature increases from 230 to 400 °C, the net efficiency increases by 1.19% to 26.04%. The net efficiency increases first then decreases as the oxygen purity at ASU outlet increase from 89% to 97.4%, and the optimal value is the 94%. Finally, the optimal system is obtained when RFG is extracted from gas preheater outlet, the preheating temperature is 400 °C and the oxygen purity at ASU outlet is 94%. The net efficiency of the optimization system reaches 27.4%, increasing by 2.55%.

In the present work, the plug flow reactor of a urea production plant from ammonia produced from natural gas of the Camisea fields (Peru) was designed, comparatively analyzing three commercial processes currently in operation: Stamicarbon, Snamprogetti, and Toyo. ASPEN PLUS software was used as a simulation tool. To carry out the simulation and subsequent comparison of the three urea production patents, it will start from the same feed of ammonia (37,851 kmol/day) and carbon dioxide (18,989 kmol/day) for the three cases. For the design of urea synthesis reactors, reactors of the same size (2.3 m diameter and 29 m length) were designed. The results are graphs that illustrate the variation of the length of the reactor with the reaction temperature, the variation of the length of the reactor with the residence time, and the variation of the conversion with the time for each patent.

On-chip integrated optical phase shifters are an important part of optical phase modulators. The performance of such modulators relies heavily on the phase shifter performance, which in turn depends on multiple process parameters. This paper reports the study of the effect of different process parameters on the performance of a silicon PN optical phase shifter obtained by process simulation using Silvaco® TCAD. The effect of dopant implantation dose, implantation energy, annealing temperature and time, wafer temperature, wafer tilt and rotation, and pre-amorphization on the phase and absorption of light is discussed. The 3-dB modulation bandwidth of a lumped phase shifter and the dependency of the performance metrics on different process parameters are presented. Monte Carlo numerical simulation shows that the free-carrier absorption has a much greater dependency on the process parameters than the phase shift. The study shows that ion channeling poses a limiting factor on the phase shifter performance, which can be improved by tilting the wafer or using a pre-amorphized substrate for implantation. The study shows that the 3-dB modulation bandwidth is highly dependent on the wafer tilt angle, rotation angle, and the lattice structure of the solid substrate. A bandwidth improvement of more than 5× is observed with 1.7× lower absorption for a pre-amorphized sample at −5 V compared to a crystalline sample with the same process flow.

Previous investigations reported evaluation of biological, therapeutic and pharmacological activities of phenolic bioactive extract from Huntaria Umbellate Seed (HUS). However, process modelling and optimization, upscaling as well as techno-economic evaluation of Microwave-Assisted Extraction (MAE) of HUS are seldom documented in the literature. Therefore, this study presents black-box modelling, optimization and techno-economics of MAE of HUS. Box-Behken Design (BBD) of Response Surface Methodology (RSM) was applied for modelling and optimizing experimental MAE factors: microwave power (520 – 1040 W), extraction time (2- 10 min), solid-liquid ratio (0.4 – 1 g/100 ml); and the responses: Total Phenolic Content (TPC) and Process Yield (PY). Adaptive Neuro-Fuzzy Inference System (ANFIS) codes were programmed in Matlab 2019 for the phenolic extract recovery prediction. Process scale-up simulation and techno-economics were performed in ASPEN Batch Process Developer (ABPD) software. Coefficients of determination (R2) of 0.9349 (BBD-RSM), 0.9959 (ANFIS) and 0.9772 (BBD-RSM), 0.9971 (ANFIS) were obtained for TPC and yield respectively. The optimal yield (24.2625%) and TPC (7.89125 mg GAE/gdw) were obtained at extraction time (2 min) with microwave power (780 W) and solid-liquid ratio (0.4 g/ml). HUS extract HPLC result contains bentulinic acid, chlorogenic acid, caffeic acid, elliagic acid, rutin and Qucertin. Techno-economic results gave batch size, batch time, production rate, total capital investment, annual production cost and payback time of 5 kg, 137 mins, 0.0364 kg/min, USD80398, USD456000 and 2.29 years respectively. Therefore, preliminary bioactive extract production from HUS is techno-economically feasible.

The optimum selection of process parameters, materials, and product design is essential to achieve the desired response of 3D-printed structures, especially in functional components. The current practices of the experimental optimization process require significant resources, which can be limited through numerical modeling and simulation techniques. In this study, a thermomechanical numerical model is used to predict the performance of the additive manufacturing (AM) process, i.e., fused filament fabrication (FFF). 3D printing (3DP) process simulations were performed for tensile testing coupons using carbon fiber-reinforced polyamide-6 (PA6-CF) material. The numerical model predicted the effect of infill patterns and densities on the deflections and distortions during the FFF process. The numerical model predictions were validated via experiments performed under similar conditions. The results conclude that the numerical model can adequately predict the process-induced deflections and distortions during the FFF process. Generally, higher dimensional control was observed for rectangular infill patterns and increased infill density. However, the numerical model overestimates the shrinkage as the stress-relaxation effect is not considered in the numerical model and underestimates the warpages as perfect build plate adhesion is assumed.

In this work an integrated simulation-optimization model to determine the optimal economic operating point of an industrial site for natural gas processing with multiple process units and feedstock. Natural gas industrial facilities have the intrinsic characteristic of dealing with dynamic scenarios, with no control over raw inlet gas, which might lead the plant to suboptimal conditions. In this context, an integrated simulation-optimization framework was proposed, using Aspen HYSYS for process simulation, Python for optimization and Microsoft Excel as data transfer interface. Process model comprises three slug catchers, five gas processing units, three liquid fractionating units, compression systems, auxiliary equipment and gas treating units. The optimization problem was formulated based on the maximum business profit, incorporating, as penalty functions, inequality constraints: product specifications, logistic bottlenecks and plant physical limits. Optimization model was validated against actual data from an industrial facility responsible for processing over one quarter of all natural gas used in Brazil. The nonlinear programming was successfully executed using Particle Swarm Optimization method in series with Nelder-Mead flexible polyhedron for ten normalized decision variables indicating a potential increase of 7.3 % in variable profit, as well as the existence of local minima in the optimization space.

In wire arc additive manufacturing, residual displacements represent a common challenge. Simulations act as a tool for predicting this deformation, consequently reducing scrap rates. This paper aims to present the use of the inherent strain simulation for rapid and quantitatively satisfactory displacement predictions in the wire arc additive manufacturing process. The inherent strain method inserts layer-wise a strain tensor into the part. The inherent strain tensor results from the thermal expansion and contraction cycles. In this work, the activation of elements to model the material deposition has been investigated by simulating a reactivation area representing the remelting and annealing of the previously deposited material. Accordingly, three activation models were calibrated on the basis of experiments and validated based on two very different structures. While the conventional activation model proves unfeasible, the second activation model of partial removal of the stress and strain history in the previously deposited material is able to reproduce the displacement field with respect to the modeling limitations of the inherent strain model. Furthermore, the penetration depth for this annealing effect is a displacement-sensitive parameter and can be estimated semi-analytically. For industrial purposes, the simulated and experimental displacements of the validation bodies were in good agreement, implying that the predicted displacement can be considered in design processes and welding trajectory planning.

Methanol autothermal reforming is a potential way to produce hydrogen that can be used for vehicle power batteries like PEMFC. Combining a reformer with a combustor to produce substantial hydrogen is promising, but the challenge of heat transfer efficiency between the reformer and combustor must be considered. Furthermore, the complexity of the system structure is not conducive to its large-scale operation level. In this paper, a novel methanol autothermal reforming hydrogen production system without catalytic combustion was built and developed, aiming to produce hydrogen-rich gas with low CO concentration. Process simulation and thermodynamic optimization on the target system were detailedly performed using Aspen Plus software and parameter sensitivity analysis methods. In addition, a methanol autothermal reforming hydrogen production system using catalytic combustion was taken as the reference system. The results indicated that the novel system could achieve a self-sustaining operation by the coupled methanol partial oxidation and steam reforming. And the product gas contained very low CO concentration (<10 ppm) due to the combined effects of water-gas shifting and CO preferential oxidation reactions. It was verified that under the maximal exergy efficiency condition, the exergy efficiency of the novel system is not significantly improved compared with the reference system, but the hydrogen yield is increased by about 27.65%, the thermal efficiency is increased by about 17.51%, and the exergy loss when generating unit molar H 2 is reduced by 20.53 kJ/mol; Under the condition of maximum hydrogen yield, the indicators of the novel system also perform better. Notably, the reformer is the main exergy loss source in the novel system, which provides a theoretical basis for further optimization of parameter configuration. This work will be beneficial to researchers who study the miniaturization design of the integrated system of methanol hydrogen production coupled vehicle power battery. • A self-sustaining system without catalytic combustion for OSRM was developed. • The sensitivity analysis methods are used for parameter optimization. • Comparing the performance of the proposed system model with a traditional system model. • Almost 28% enhancement of H 2 yield is achieved in the novel system compared to traditional one. [ABSTRACT FROM AUTHOR]

The successful use (for performance predictions, in previous work) of process modeling and simulation of fast pyrolysis plants has made these techniques imperative in the design and operation of the pyrolysis plant itself. The current work proposes an expansion of pyrolysis simulation in the Aspen Plus® model for lignocellulosic biomass, which is based on the kinetic reaction mechanisms of different materials under varied operational settings. This simulation allows the yield prediction for both slow pyrolysis at 350–450 °C, with residence times in the range 30–50 s, and fast pyrolysis at 450–600 °C, 1–5 s residence time. The comparison between simulation and experimental results was performed, focusing on the product yields and components. The results revealed a significant correlation between the two sets of results, not only for slow pyrolysis but also for quick pyrolysis processes of biomass, with less than 8% difference error when compared to the pilot plant and earlier experimental work. The simulation model was proven to be suitable for predicting pyrolysis yields and products within the common temperature and residence time ranges, and it was discovered to be ideal for predicting the outcomes of fast pyrolysis products within the specific scope of operation. The results from the model showed a high level of reliability in estimating the composition of different compounds obtainable, not only from slow pyrolysis but also from fast pyrolysis, with a 0.99 Pearson's correlation coefficient. [ABSTRACT FROM AUTHOR]

The prediction of cutting forces is a major topic in predesigning turning operations. An efficient method to predict cutting forces are machining simulations taking mechanistic force models into account. However, their accuracy highly depends on the model parameters, whose calibration requires numerous time- and cost-consuming experiments. In order to calibrate model parameters with low experimental effort, this study presents a Bayesian Makrov Chain Monte Carlo (MCMC) method. Force model parameters are conditioned to only few measurements of turning experiments and lead to accurate results of machining simulations. Due to low experimental effort, this approach is of major interest for industrial applications. [ABSTRACT FROM AUTHOR]

Hydrogen has received considerable attention as a sustainable energy source to the future and biological hydrogen production has been gaining consideration as a potential method. One microorganism that produces hydrogen is the nitrogen-fixing cyanobacterium Cyanothece sp. ATCC 51142, which stands out for its rate of hydrogen production. However, there are still some challenges for understanding and improving the hydrogen production process by this cyanobacterium. Thus, this work aimed to perform an in silico study of a feeding profile strategy for hydrogen production by Cyanothece sp. ATCC 51142 in batch/fed-batch process to improve the amount of hydrogen generated during the process. Two meta-heuristic methods were used to find the best feeding profile and the switch time between batch and fed-batch modes. Hydrogen production is similar in the results of both methods, but PSO indicated a simpler feeding policy, leading to 19.5% more hydrogen produced than that reported in the literature. [ABSTRACT FROM AUTHOR]

Aspen Plus chemical simulation software is used to simulate the low temperature methanol washing and capturing CO2 process flow in the tail gas of coal chemical industry・ The optimized process of multi-stage flash distillation can obtain CO2 product gas concentration greater than 99% ・ For the captured high ・concEnt:rajion low - temp eratu re CO2 product gas, the HYSYS software is used to carry out the numerical simulation of compression and liquefaction・ The result shows that the energy consumption of normal temperature and high pressure compression is low, and the energy consumption of low temperature and low pressure compression process is high and mainly concentrated in the refrigeration system ・ And the normal temperature and high pressure compression process is optimized, from the original three-stage compression plus three-stage cooling to two-stage compression plus two-stage cooling, the compression process is simplified and the energy consumption is reduced by 24%. [ABSTRACT FROM AUTHOR]

Copyright of Journal of Test & Measurement Technology is the property of Publishing Center of North University of China and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Mold temperature is the key parameter in determining the morphology of molded parts. Uneven temperature distribution could induce significant effects on part performances. In such cases, uneven temperature is induced to analyze the morphology developed in the molded specimens. The technology used for controlling mold temperature during the process is crucial to maintain the short processing time. This paper proposed a strategy for controlling mold temperature during the process, avoiding a significant increase in processing time. A thin electrical heater is designed and adapted below the cavity surface, allowing for the increase of the cavity surface temperature soon after the mold closure, and the fast decrease of the mold temperature soon after the filling. The effect of several heating powers and heating durations on the molecular orientation was analyzed and exploited considering the temperature and flow field realized during the process. [ABSTRACT FROM AUTHOR]

Methanol is considered a sustainable alternative energy source due to its ease of storage and high-octane rating. However, the conventional methanol production process is accompanied by resource consumption and significant greenhouse gas emissions. The electrochemical reaction of electrochemically reacted hydrogen (H2) with captured carbon dioxide (CO2) offers an alternative route to methanol production. This paper presents a new green poly-generation system consisting of a parabolic trough solar collector (PTC) unit, an organic Rankine cycle (ORC) unit, a CO2 capture unit, an alkaline electrolysis unit, a green methanol synthesis and distillation unit, and a double-effect lithium bromide absorption refrigeration (ARC) unit. The system mainly produced 147.4 kmol/h of methanol at 99.9% purity, 283,500 kmol/h of domestic hot water, and a cooling load of 1341 kW. A total 361.34 MW of thermal energy was supplied to the ORC by the PTC. The alkaline electrolysis unit generated 464.2 kmol/h of H2 and 230.6 kmol/h of oxygen (O2) while providing H2 for methanol synthesis. Thermodynamic and economic analysis of the system was carried out. The energy and exergy efficiency of the whole system could reach 76% and 22.8%, respectively. The internal rate of return (IRR) for the system without subsidies was 11.394%. The analysis for the methanol price showed that the system was economically viable when the methanol price exceedsed$363.34/ton. This new proposed poly-generation system offers more options for efficiently green methanol production. [ABSTRACT FROM AUTHOR]

Torrefaction is a pretreatment method that converts biomass to a fuel-like substance that can replace coal for sustainable power generation. In this work, a thermodynamic-based process simulation model was developed to simulate the gasification of empty fruit bunch (EFB), with torrefaction as pretreatment, to determine the optimum conditions; equivalence ratio, reactor temperature, torrefaction medium concentration, steam-to-biomass (S/B) ratio and system configuration were studied to determine their influence on hydrogen concentration, higher heating value (HHV), syngas ratio and cold gas efficiency (CGE). The highest hydrogen yield was obtained at an S/B ratio of 1.3 at 800 °C, with a syngas ratio of 2.5 and a CGE of 84%. Concentration of torrefaction medium showed no effect on hydrogen concentration due to the simplicity of the model used, but work is in progress in this direction. Therefore, steam gasification is more suitable than air gasification in hydrogen production. • A process model for biomass torrefaction and gasification was developed. • Introduction of steam into gasifier increased H 2 concentration by 10.1%. • The H 2 /CO ratio was higher with lower gasifier temperature, lower equivalence ratio and higher steam/biomass ratio. • Optimum conditions for hydrogen production have been identified. [ABSTRACT FROM AUTHOR]

Bioethanol has become more attractive as an alternative to fossil-based fuel: a biofuel and fuel additive to gasoline. Therefore, people are interested in ethanol from a feedstock that does not compete with the food supply. Oil palm empty fruit bunch (EFB) are major biomass by-products from the palm oil industry. This study proposes commercial-scale bioethanol production from EFB of 99.5 wt.% at 10,000 L/day ethanol. This bioethanol production was formulated using the commercial simulator and divided into four stages: pre-treatment, Hydrolysis, fermentation, and purification. EFB is pretreated using hot water, hot-compressed water, and alkaline hydrogen peroxide approaches. Simultaneous Saccharification and fermentation are chosen to produce the target of ethanol. At optimum conditions, it can conclude that the ethanol production rate was 13,950 litter per day by using an empty fruit bunch of 47,208 kg per day. Finally, the economic feasibility is also evaluated under techno-economic analysis. From the economic perspective, the net present value (NPV), internal rate of return (IRR), and payback period (PBP) equate to 9.016 M USD, 15%, and seven years, respectively, based on 20 years of life and a total capital investment of 12.32 M USD. The results show that bioethanol production is profitable. [ABSTRACT FROM AUTHOR]

Various high-purity metals endow renewable energy technologies with specific functionalities. These become heavily intertwined in products, complicating end-of-life treatment. To counteract downcycling and resource depletion, maximising both quantities and qualities of materials recovered during production and recycling processes should be prioritised in the pursuit of sustainable circular economy. To do this well requires metallurgical infrastructure systems that maximise resource efficiency.To illustrate the concept, digital twins of two photovoltaic (PV) module technologies were created using process simulation. The models comprise integrated metallurgical systems that produce, among others, cadmium, tellurium, zinc, copper, and silicon, all of which are required for PV modules. System-wide resource efficiency, environmental impacts, and technoeconomic performance were assessed using exergy analysis, life cycle assessment, and cost models, respectively. High-detail simulation of complete life cycles allows for the system-wide effects of various production, recycling, and residue exchange scenarios to be evaluated to maximise overall sustainability and simplify the distribution of impacts in multiple-output production systems. This paper expands on previous studies and demonstrates the key importance of metallurgy in achieving Circular Economy, not only by means of reactors, but via systems and complete supply chains—not only the criticality of elements, but also the criticality of available metallurgical processing and other infrastructure in the supply chain should be addressed. The important role of energy grid compositions, and the resulting location-based variations in supply chain footprints, in maximising energy output per unit of embodied carbon footprint for complete systems is highlighted. [ABSTRACT FROM AUTHOR]

Fossil fuel-based power plants are the significant sources of CO 2 emitted into the atmosphere that significantly affect global warming. While these power plants provide the robustness of the grids, even with the fast development of renewable electricity, utilization of CO 2 Capture and Storage (CCS) technologies is one of the best solutions to reduce their emissions and environmental risks. However, one of the most significant drawbacks of these technologies is their highest costs related to their energy consumption as well as the specific requirements of the solvents, which prevalently impact their adaptation. Among these technologies, Post-Combustion CO 2 Capture (PCC) processes are widely used in the case of the power plant. This research develops an onshore Aqueous Post-Combustion CO2 Capture (APCC) process with water as a physical solvent to achieve a high CO 2 capture ratio with low energy consumption. The flue gas stream from a power plant flows into APCC, which can capture 72 kton/year of CO 2. About 97.4% of CO 2 was captured in the process with a 49.5% electricity production to consumption ratio (22.74 MWh/ton CO 2) The captured CO 2 is then delivered into a CO2 injection well to be used for Enhanced Oil Recovery (EOR) purpose with 15Mpa, 30 °C, and 80 mol% purity. Two scenarios were considered to decrease the external power requirements (1) the electricity production to consumption ratio is increased to 58.2% by adding a Hydro-Pump to the process; (2) coupling an Organic Rankine Cycle (ORC) with R125 working fluid to the process and using sensitivity analysis to gain the best thermodynamic conditions to increase the power production to consumption ratio to 80%. By considering both scenarios, the parasitic power is decreased by 52.78–28.44% and the net power production from the NGCC power plant is increased to 18.604 MW. Finally, Pinch Design Method (PDM) is used to reduce the Operating Cost of the process by the best utility selection from 2.48 M$/year to 0.945 M$/year, and the best Heat Exchanger Network (HEN) design in terms of the lowest Capital Cost at 4.71 M$/year was designed. [Display omitted] [ABSTRACT FROM AUTHOR]

Seaweeds represent a diverse and valuable source of cosmetic compounds such as vitamins, minerals, trace elements, amino acids, antioxidants, etc., with moisturizing, anti-inflammatory, and regenerative effects. The so-called "blue cosmetics" represent a line of products related to the use of natural active ingredients and an important market share in major international cosmetic brands. To be recognised as environmentally sustainable, it is essential to ensure that algae-derived products comply with environmentally sound harvesting, production, and extraction practices. In this work, Life Cycle Assessment (LCA) methodology was used to carry out an environmental impact assessment of the processing of the brown algae extract from Fucus vesiculosus and its comparative profile with the most used antioxidants in cosmetics: vitamin C and green tea extracts. Considering an equivalent formulation in antioxidant content, the results showed that seaweed has the lowest environmental load while green tea extracts have the highest environmental impact. Furthermore, to further reduce emissions from seaweed processing, the use of renewable energy sources and the valorisation of biomass residues as fertilisers in a circular economy approach are proposed. [ABSTRACT FROM AUTHOR]

Copyright of Control Theory & Applications / Kongzhi Lilun Yu Yinyong is the property of Editorial Department of Control Theory & Applications and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Renewable energy carriers are expected to play a key role in the defossilization of the energy and chemical sector. For renewable methanol synthesis, membrane reactors (MR) have been tested on a laboratory‐scale with promising results. However, membrane performance requirements that allow an economic benefit for their large‐scale deployment are missing. Therefore, a 1D Python MR model is coupled with an AspenPlus process simulation to conduct a techno‐economic assessment with focus on membrane performance. Two synthesis loop configurations are investigated: one where feed and sweep recycle are operated at the same pressure and one where the sweep recycle operates at atmospheric pressure. The results show that both configurations can offer technical benefits, if sufficiently high product separation can be achieved, but that for a compressed sweep recycle no economic benefits are possible. As a consequence, membranes used for methanol synthesis must endure operation at high pressure differences. Furthermore, the results highlight the critical role of the H2 permeance, which should remain below 1 × 10−9 mol m−2 s−1 Pa−1. From an economic standpoint high water permeation has a more beneficial effect than high methanol permeation. [ABSTRACT FROM AUTHOR]

Indonesia is one of the largest rubber producers worldwide. However, rubber seeds still garner less attention due to their low economic value. In fact, the rubber seeds contain 40–50% (w/w) of rubber seed oil (RSO), which is a potential candidate to be used as a feedstock in biodiesel production. In this regard, this study aims to model and simulate the production process of biodiesel from RSO via transesterification reaction, employing methanol and heterogeneous catalyst. The simulation was performed using ASPEN Hysys v11. Acid-based catalyzed esterification was implemented to eliminate soap formation, which may significantly lower biodiesel yield. The results showed that an RSO inlet rate of 1100 L/h with a methanol to oil molar ratio of 1:6 could generate around 1146 L/h biodiesel. Methanol recovery was conducted, an approximately 95% of excess methanol could be regenerated. Simulation results indicated that the properties of the biodiesel produced are compatible with modern diesel engines. Economic analysis also shows that this technology is promising, with excellent investment criteria. [ABSTRACT FROM AUTHOR]

This paper aims to develop an innovative and practical method to accelerate Pinch Analysis problems using a combination of process integration, process simulation tools, and life cycle assessment techniques to design effective industrial energy efficiency measures rapidly. Data extraction and analysis is accelerated using the workflow, reducing pinch analysis duration, and therefore cost. This lowers financial barriers and is expected to help facilitate an increase in the number of conducted pinch analyses each year. An innovative ecological targeting step has been included in the workflow, which represents the option for end-users to further their CO2 savings, once energy targeting has been completed on a purely cost basis. It is expected that optimizing for costs first will enable the implementation of heat recovery solutions in industry. The methodology is applied to an example case study, and the learnings from industrial application is reported. [ABSTRACT FROM AUTHOR]

Multiscale approaches for the simulation of materials processing are becoming essential to the industrialization of future nanotechnologies, as they allow for a reduction in production costs and an enhancement of devices and applications. Their integration as modules of "digital twins", i.e., a combined sequence of predictive chemical–physical simulations and trained black-box techniques, should ideally complement the real sequence of processes throughout all development and production stages, starting from the growth of materials, their functional manipulation and finally their integration in nano-devices. To achieve this framework, computational implementations at different space and time scales are necessary, ranging from the atomistic to the macro-scale. In this paper, we propose a general paradigm for the industrially driven computational modeling of materials by deploying a multiscale methodology based on physical–chemical simulations bridging macro, meso and atomic scale. We demonstrate its general applicability by studying two completely different processing examples, i.e., the growth of group IV crystals through physical vapor deposition and their thermal treatment through pulsed laser annealing. We indicate the suitable formalisms, as well as the advantages and critical issues associated with each scale, and show how numerical methods for the solution of the models could be coupled to achieve a complete and effective virtualization of the process. By connecting the process parameters to atomic scale modifications such as lattice defects or faceting, we highlight how a digital twin module can gain intrinsic predictivity far from the pre-assessed training conditions of black-box "Virtual Metrology" techniques. [ABSTRACT FROM AUTHOR]

In industrial smelters, sulfuric acid is manufactured using the elemental sulfur in a series of three-unit operations: elemental sulfur oxidation, sulfur dioxide catalytic conversion, and sulfur trioxide absorption. The sulfur oxidation, which is the basic step in this process, is generally performed under a sulfur combustion furnace that ensures the production of the process gas stream, which will be the main supply stream to the other unit operations. In this paper, a dynamic model is developed based on the fundamental mass and energy balance, including the sulfur oxidation and the dynamic flow behavior aspects within the furnace. The obtained model is simulated in the Matlab/Simulink environment and data from an industrial plant were used to validate the model. The simulation results and the plant measurement comparison showed an accuracy of 96%, with a mean absolute error of 16.12 °C and a root mean square error of 23.27 °C. Afterwards, the effect of different operating conditions and disturbance parameters on the sulfur combustion furnace performance were studied. Finally, the relationship and a correlation between the temperature and sulfur dioxide molar fraction at the outlet of the furnace were investigated for industrial use. [ABSTRACT FROM AUTHOR]

In an actual thermal power plant, deep peak shaving will cause thermal power units to run under non-nominal conditions for an extended period, resulting in serious problems such as increased equipment wearing, low equipment utilization efficiency and decreased benefits. To this end, in this work, both the design and optimization method for a coal to hydrogen system which is coupled with the expected non-nominal operation of thermal power units are proposed. Aiming towards maximum profit in the context of thermal power plants, a mathematical optimization model for a coal to hydrogen system based on the multi-period operating conditions of thermal power plants is established. The corresponding optimal design scheme of the coal to hydrogen system is determined using variable operating conditions. The superiority of the integrated system compared with an independent system is explored and the feasibility of the proposed method is verified by using the case study of an actual thermal power plant. The results show that compared with the independent system, the economic benefits of the integrated system can increase by 13.56%, where the sale of hydrogen in the coal to hydrogen system accounts for 60.3% of the total benefit. The main expenditure associated with the system is the purchase cost of feedstock coal, accounting for 91.8%. Since the required power and medium-pressure steam in the coal to hydrogen process are provided by thermal power units, the minimum operating load of the thermal power plant in the integrated system increases from 40% to 60.1%, which significantly improves the utilization efficiency and service life of the generator units. In addition, the proposed integration scheme of the system is simple and controllable, which can contribute to the maintenance of the safe and stable operation of power generation and hydrogen production processes. These results are expected to provide the necessary methodological guidance for the integration and optimization of coal-fired power plants and coal to hydrogen systems. [ABSTRACT FROM AUTHOR]

3D printing (3DP) of polymer composite products and solutions mainly relies on experimental techniques for research & development and product/process/system understanding. Several studies experimentally investigated the effect of infill patterns and densities on the mechanical performance of 3D printed polymer composites. However, due to the unlimited design flexibility of 3DP processes and polymer composite recipes, it is vital to explore numerical simulation tools to speed up research and development time and reduce costs. In this study, we present the development of computational modeling for 3D printed polymer composites using a numerical simulation tool (Digimat‐AM®) to predict the fused filament fabrication process‐induced deflections, residual stresses, and warpage in 3D printed specimens. Digimat‐AM® provides a platform to simulate the fabrication of 3D printed parts, which can assist the designers, engineers, and researchers to predict the manufacturing and resulting product issues beforehand. This study aims to understand the effect of different infill patterns and densities on deflections, residual stresses, warpage, and mechanical properties on 3D printed samples. A significant impact of infill pattern and density is observed on deflections, residual stresses, and warpages from numerical simulation results. In addition, the mechanical testing simulations were performed on the specimens with 3DP process‐induced defects obtained from the process simulation results. Finally, the numerical simulation results for mechanical testing were validated and compared with physical testing on 3D printed specimens. The results found a satisfactory agreement where differences remain with an acceptable range of 0.22%–7.27%. [ABSTRACT FROM AUTHOR]

A dynamic textile weaving simulator is established to connect weaving actions to fabric patterns and microstructures. It utilizes the Digital Element Approach (DEA) under the framework of the software package Digital Fabric and Composite Analyser (DFCA). The key components of a Jacquard loom are explicitly modelled utilising the 'hole/no hole' principle. Yarn interlacing motion is guided by weaving matrix specified by steps. Shedding, weft insertion, beat-up, and take-up actions are modelled and explained. The inter-fibre contact force, fibre forces (tensile, shear, and bending), and boundary conditions in the weft direction are considered. The weaving process of five cells in the warp direction of a 10-layer 3D orthogonal woven fabric is simulated at the filament level to derive for its microstructure. The results show that the fabric microstructure continues to change after being woven, and the thickness and length of each individual cell decrease with further weaving steps. The microstructures of newly woven cells converge after the weaving of two further cells in the lengthwise direction. The microstructure of the second cell closely matches that of an actual weaved fabric, as evaluated by microscopy images. Penetration occurs between adjacent weft yarns in the same column, which fundamentally changes their microstructure, composition, and material properties. Parametric studies show that the ratio of binder to warp yarn tension determines the fabric thickness. Increases in the take-up length and binder yarn tension lead to a decrease and increase in the reed tension, respectively. This work provides valuable insights into fabric design and manufacture instruction. [ABSTRACT FROM AUTHOR]

Pyrolysis and hydrocracking of plastic waste can produce valuable products with manageable effects on the environment as compared to landfilling and incineration. This research focused on the process simulation and life cycle assessment of the pyrolysis and hydrocracking of high-density polyethylene. Aspen Plus was used as the simulator and the Peng-Robinson thermodynamic model was employed as a fluid package. Additionally, sensitivity analysis was conducted in order to optimize product distribution. Based on the simulation, the hydrocracking process produced value-added fuels, i.e., gasoline and natural gas. In contrast, pyrolysis generated a significant quantity of pyrolysis oil with a high number of cyclo-compounds and char, which are the least important to be utilized as fuels. Moreover, in the later part of the study, life cycle assessment (LCA) was adopted in order to investigate and quantify their impact upon the environment using simulation inventory data, which facilitates finding a sustainable process. Simapro was used as a tool for LCA of the processes and materials used. The results demonstrate that hydrocracking is a better process in terms of environmental impact in 10 out of the 11 impact categories. Overall, the present study proposed a promising comparison based on energy demands, product distribution, and potential environmental impacts, which will help to improve plastic waste management. [ABSTRACT FROM AUTHOR]

A gas chromatography high temperature simulation distillation (HTSD: ASTM D 7169), and physical vacuum distillation (ASTM D 1160) were employed to characterize H-Oil vacuum distillates, straight run vacuum distillates, and hydrotreated vacuum distillates with the aim to determine their content of diesel fraction and evaluate the possible higher extraction of diesel fraction from the heavy oils. The ASTM D 7169 reported about six times as high diesel fraction content in H-Oil heavy distillates as that reported by the ASTM D 1160 method. Performing a commercial distillation column test along with a simulation of the column operation using data of both ASTM methods and a software process simulator revealed that the HTSD is the more valid method for proper determination of the diesel fraction content in heavy oils. The software process simulation of the commercial distillation column operation suggests that the HTSD could be considered as a true boiling point distillation method for heavy oils. The separation of the diesel fraction from the H-Oil heavy distillates quantified by the HTSD could deliver oil refining profit improvement in the amount of six digits USD per year. [ABSTRACT FROM AUTHOR]

In this study, an algae biomass gasification process using a dual fluidized bed with combined power and methanol cogeneration was developed. The gasification process was modeled using Aspen Plus and validated using experimental data of two microalgae species (Nannochloropsis oculata and Dunaliella salina) commonly found on the western coast of Saudi Arabia. The impacts of different operating conditions, including the gasifier temperature, steam-to-biomass ratio, and algae-char split ratio, on the compositions of four main gases (CO, CO2, CH4, and H2) were investigated. The results of the parametric studies indicated that the gasification temperature has a significant effect on the composition of the synthesis gas, where 700–850 °C was the ideal operating range for gasification. Altering the ratio of biomass to steam showed a slightly smaller effect on the synthesis gas composition. The char split ratio should be kept below 75% to ensure an adequate heat supply to the process. The proposed process successfully converted 45.7% of the biomass feed to methanol at a production capacity of 290 metric tons per day. On the other hand, 38 MW of electricity capacity was generated in the combined power cycle. [ABSTRACT FROM AUTHOR]

Summary: The municipal solid waste gasification model integrated with high‐ and low‐temperature shift reactors and hydrogen purification system has been developed through Aspen Plus. The performance analysis was done to study the impact of steam and air mix as gasification medium as well as the air alone as medium. For which, temperatures and ratio of steam to MSW were varied to explore impacts. Thus, the air and steam mix operating mediums give a greater yield of hydrogen. Also, the hydrogen production efficiency is maximum at 800°C. The ratio of steam to MSW (RSM) which favors the hydrogen yield lies in range of 0.7 to 0.8. [ABSTRACT FROM AUTHOR]

The Laser Metal Deposition (LMD) involves extremely complex multi-scale multi-physics and multiple thermal cycles issues, making it difficult to accurately predict the resultant mechanical properties of fabricated components from given process parameters. This research, by proposing a cladding stacking model that uses the structural evolution history of the heat-affected zone, predicts the overall structure of fabricated components, and establishes a process–structure–property multi-scale simulation framework based on this model, a general solution for the abovementioned difficulty. Based on the Hot Optimal Transportation Meshfree (HOTM) method, a platform ESCAAS is developed to simulate the meso-scale Ti-6Al-4V powder evolution process. Based on the Cellular Automaton (CA) method, the micro-scale grain structure in the molten pool is simulated. The macro-scale mechanical property of the fabricated component is calculated based on a polycrystalline Representative Volume Element (RVE) model and the homogenization technology. Experiments including LMD multilayer printings, metallographic observations, and static tension are designed to verify the accuracy of the model and simulations. The results are greatly consistent with the experimental data and the relative error of the final mechanical property prediction is within 5.18%. This work provides a basis for the quantitative analysis of the process–structure–property relationship and the optimization of process parameters. [ABSTRACT FROM AUTHOR]

The computational cost of high-fidelity injection molding simulations has been growing in the past years making it more and more challenging to use them for performing analyses such as optimizations or uncertainty quantification. Surrogate modeling offers a cheaper way to realize such studies and has been gaining attention in the field of injection molding simulation. In this work, we propose to compare three surrogate modeling techniques along with two design of experiment methods in their ability to predict the pressure signal at a surface node in a Moldflow simulation by varying process and modeling parameters. A Sobol sensitivity analysis is performed to study the contribution of the varied parameters on the pressure results. In addition, one of the generated models is used along with experimental pressure sensor data to improve the pressure estimation by calibrating the heat transfer coefficients during filling and packing as well as the pressure-dependency coefficient in the Cross-WLF viscosity model. This resulted in major improvements of the pressure predictions for all 27 considered cases in comparison to using the default heat transfer coefficients and viscosity model parameter. [ABSTRACT FROM AUTHOR]

Polylactic acid (PLA) is a biodegradable alternative that could mitigate harmful impacts from disposal of single-use polyethylene to the environment. This study compares the scaled-up PLA pellets production using two feedstock options, i.e., corn and sugarcane molasses. The process simulation technique is integrated to scale-up the PLA processing stages of the two feedstocks and retrieve life cycle inventory data for life cycle analysis. A cradle-to-gate life cycle system boundary from the cultivation stage to lactide polymerization stage of the two feedstock routes are modelled, separately, and the process simulation results are validated by comparing with the actual plant data, reported in the published literature. The life cycle net energy analysis indicators and climate change impact are evaluated for the developed life cycle scope. The results indicate that sugarcane molasses consumes around 80% of the total life cycle net energy inputs for PLA pellets production, compared to that of corn. Accordingly, PLA pellets processing from Sri Lankan sugarcane molasses shows a net energy gain with a net energy ratio of 1.09 and a renewability indicator of 5.63. Despite, PLA pellets processing from imported corn corresponds to a net energy loss with an extremely low renewability. In addition, sugarcane molasses is responsible for around one-quarter of the climate change impact (1,470 kg CO2 eq/tonne of PLA), compared to that of corn as a feedstock for PLA pellets production. The variations in environmentally benign aspects of sugarcane molasses as a feedstock for PLA pellets production are discussed along with a sensitivity analysis. [ABSTRACT FROM AUTHOR]

The energy-saving optimization problem of the propylene distillation column was investigated. A PRO/II process simulation model was established based on the actual operating data of the unit and a sensitivity analysis of the operating parameters was conducted. On this basis, a multi-objective optimization model for the unit was established using regression analysis. The penalty function mechanism and dynamic search factor were incorporated into the MOGWO algorithm to solve the optimization model. The optimization results demonstrate that by optimizing multiple sets of operating parameters, the propylene distillation column can increase its production while reducing its energy consumption, achieving energy-saving optimization for the unit. This method provides a new theoretical basis for the energy-saving optimization design of propylene distillation units and other distillation processes. [ABSTRACT FROM AUTHOR]

[Display omitted] • Bio-hythane upgrading processes based on 3 ionic liquids were modeled and optimized. • Technical and economic analyses were performed to study their potential acceptance. • Energy demand ranges 0.5 kWh/Nm3, in line with biogas upgrading tech. • Variable operating cost is reduced to 1 cent. $/Nm3, representing 1–8% of total cost. • ILs-based DAC processes have potential to operate around 0.1 $/Nm3. Hythane, the blending of hydrogen (H 2) and methane (CH 4), is attracting attention as it could accelerate the H 2 economy. H 2 and CH 4 can be extracted from organic material by fermentation and anaerobic digestion, respectively, but this alternative bio-hythane also contains carbon dioxide (CO 2) that must be removed. This work addresses the use of Aprotic N‑Heterocyclic Anion-based ionic liquids (AHA-ILs) for bio-hythane upgrading. Three AHA-ILs ([P 2228 ][2-CNPyr], [P 2228 ][3-IPyra], and [P 2228 ][4-BrIm]) were evaluated at process scale by conducting rate-based COSMO-based/Aspen Plus simulations of the upgrading processes. A wide range of operating conditions were screened by modifying key process variables such as the absorption pressure and the desorption temperature, and the bio-hythane composition. Energy and AHA-IL consumptions were analyzed together with variable operating cost (VOC). Energy demand and VOC were used to identify the Pareto optimal for each case study using a Python code. In addition, a detailed economic study was performed for the best three systems. The proposed processes are very versatile and are capable of handling bio-hythane of different compositions, being 10 %mol H 2 , 60 %mol CH 4 , and 30 %mol CO 2 the most suitable for better process performance. For this case, the energy demand is about 0.51–0.56 kWh/Nm3 and VOC is about 1 cent. $/Nm3. The AHA-IL [P 2228 ][3-IPyra] exhibited the best results for both variables. The energy requirement is in line with the minimum energy required for amine scrubbing technology, while VOC can be reduced by up to 17–48 % compared with electricity-intensive water scrubbing, pressure swing adsorption or membranes. Although higher investment is necessary, the assessed bio-hythane upgrading processes have the potential to operate around 0.1 $/Nm3, with VOC contributing about 8 % to the total cost. [ABSTRACT FROM AUTHOR]

[Display omitted] • Novel carbon–neutral energy paradigm integrating LAES, CBC, and solar energy. • Developed LAES-CBC model optimised for RTE and ICPP. • Analyzed CBC working fluids for optimal waste heat utilization. • Achieved RTE increase to 67.81 % and ICPP decrease to 0.2739 $/kWh. • Exergy analysis emphasized discharging process for optimisation. Energy storage has garnered global attention as a promising solution to the intermittent nature of renewable energy sources. For large-scale (>100 MW) energy storage technology, there are only three types: Pumped Hydroelectric energy storage (PHES), Compressed air energy storage (CAES) and Liquid air energy storage (LAES). The limitation of PHES is that several natural geological features are needed. The traditional CAES needs a combustion chamber, which will result in environmental problems. LAES offers several advantages over traditional CAES systems, including higher energy density, scalability, flexibility in site selection, lower environmental impact, cost-effectiveness, and compatibility with renewable energy sources. Under these conditions, LAES is more suitable than other systems. This investigation examined a novel zero-carbon system integrating LAES with CBC and solar power. The primary objective is to maximize the round-trip efficiency (RTE) of the system while simultaneously minimizing the total investment cost per unit of output power (ICPP). By systematically exploring the trade-offs between RTE and ICPP, the study seeks to identify the proposed system's most efficient and economically viable configurations. Each subsystem was simulated using Aspen Plus® V12 and validated against actual plant data. The analysis indicates that the proposed optimal LAES-CBC system could achieve a remarkable increase in RTE up to 67.81 %, representing an increase of 11.18 % compared to the baseline. Additionally, the total ICPP could be reduced to 0.2739 $/kWh, marking a decrease of 5.96 %. The charging process of the LAES system emerges as a critical focal point due to its significant contributions to exergy destruction and equipment costs. This study provides valuable insights into enhancing and achieving maximum efficiency and cost-effectiveness. These insights are essential for accelerating the transition towards a carbon–neutral energy system, highlighting the importance of research in advancing sustainable energy technologies. [ABSTRACT FROM AUTHOR]

The objective of this work is to develop and investigate interpolation methods for fourth-order fiber orientation tensors. The developed methods aim to minimize information loss during mapping in the virtual manufacturing process for fiber-reinforced composites. The strategy of decomposing features that describe tensor shape and orientation, followed by separate interpolation, has been found to be a suitable approach for interpolating second-order fiber orientation tensors. Thus, in this work, decomposition-based approaches are also applied to fourth-order fiber orientation tensors. The decomposition of orthotropic fourth-order tensors into shape- and orientation-describing features with respect to three-dimensional space is presented. Various proposals for shape interpolation are described and evaluated. The developed interpolation methods are then applied to the numerical solution of a continuous problem from fluid mechanics. The continuous solution is used to generate data for the associated discrete problem and to evaluate the interpolation results of the different methods. The evaluation results demonstrate that the proposed interpolation methods are clearly superior to the conventional interpolation methods. Separating shape- and orientation-describing features with respect to three-dimensional space also proves to be useful for fourth-order tensors. The developed methods can significantly reduce the loss of information during mapping in virtual manufacturing process chains. [ABSTRACT FROM AUTHOR]

The sustainability of the tannery sector largely depends on the eco-friendly management of its solid and liquid wastes. Unfortunately, the global tannery sector is strappingly suffering a significant challenge to meet environmental standards towards sustainability due to a lack of tannery sludge (TS) management facilities as well as lacking research on hazardous TS upcycling facilities to value-added products. Hence, TS from leather processing generally undergoes open dumping, responsible for environmental pollution, including water, soil, and air pollution. To ensure the sustainability of tannery sector, pioneeringly, this study attempts to conceptually design gasification based on four novel upcycling potentials of TS-to-value added products such as (i) TS to syngas with steam generation (TS-SS), (ii) TS to hydrogen with power generation (TS-HP), (iii) TS to power generation with carbon capture (TS-PCC), and (iv) TS to methanol production with power production (TS-MPP) using ASPEN Plus® simulator. Further, this research offers a comprehensive techno-economic analysis to evaluate the economic feasibility of the proposed four TS upcycling processes. The TS-PCC and TS-HP processes outperformed for their net energy efficiencies of 72.80 % and 50.22 %, correspondingly, compared to TS-HP (39.13 %) and TS-MPP (40.38 %). Regarding exergy efficiency, the TS upcycling processes coded TS-MPP and TS-HP demonstrated better net exergy efficiencies of 34.34 % and 27.20 %, respectively, compared to TS-SS and TS-PCC upcycling processes. These results confirm that TS-HP is much more efficient in terms of exergy. Furthermore, techno-economic analysis has confirmed that the developed processes, namely TS-SS and TS-PCC, are economically viable at a 70 % plant efficiency, whereas other processes, such as TS-HP and TS-MPP, are financially viable only if a subsidy of $33/ton subsidy is provided. The study findings have a significant impact on the development of circular economy-based industrial-scale TS management facilities in developing countries, which can ensure the sustainability of the leather sector. [Display omitted] • Gasification based four novel hazardous TS upcycling processes are developed. • Process Simulation and 3E Analysis of TS upcycling processes are performed. • TS-PCC and TS-HP processes outperformed for their net energy efficiencies. • TS-MPP demonstrated better net exergy efficiencies of 34.34 %. • TS-SS and TS-PCC are found to be economically viable at a 70 % plant efficiency. [ABSTRACT FROM AUTHOR]

• Comprehensive information and necessary data to guide ICCM plant design are provided. • Na-DFM based ICCM process shows the better overall performance than competitors. • The practical circulation rates are estimated for different dual function materials. • The adaptability of ICCM process to different point sources is determined. • Redox reactions of catalytic metal in DFM leads to profound ICCM performance changes. Integrated Carbon Capture and Methanation (ICCM) is a promising technology to produce Synthetic Natural Gas (SNG) via captured CO 2 and renewable hydrogen. This work performed a sensitivity study on how operation pressure, the types of DFM and point source, and the catalytic metal loading in DFMs affect the performance of ICCM process. As Na-Ru/Al 2 O 3 (Na-DFM), (Li-Na-K)NO 3 -MgO-Ni/CeO 2 -phy (Mg-DFM), and Ni5-CeLi (Li-DFM) were adopted as DFMs, the performances of ICCM process were investigated in the range of 0.1 Mpa-5.0 Mpa, showing elevated pressure is favorable to improving capture efficiency and the quality of SNG products, and reducing hydrogen consumption. Under the optimized operation conditions, Na-DFM based ICCM system shows the better overall performance than ICCM system using Mg-DFM or Li-DFM, which energy conversion efficiency, comprehensive energy consumption, and net CO 2 emission are 82.74 %, –14.61 MJ/kg CO 2 , and –1.18 kg CO 2 /kg CO 2 , respectively. Circulation rate is the amount of DFMs necessary to be transferred between reactors to ensure the desired CO 2 capture efficiency or SNG productivity; it heavily depends on the type of adsorbent component, capture/hydronation reactions, and the fraction of active adsorbent component in DFMs for CO 2 transport. Na-DFM based ICCM systems using different point sources (Power Plant, Steel Plan, and Cement Plant) possess the approximate performances in terms of energy conversion efficiency, comprehensive energy consumption, net CO 2 emission, and SNG composition; but when Steel Plan is the point source, Na-DFM based ICCM process features of low electricity and hydrogen consumptions. Cyclic redox reactions of catalytic metal and the cycled capture/hydrogenation proceed in parallel in ICCM process. The increased hydrogen consumption and strong exothermic effects arising from the redox reactions of catalytic metal leads to profound performance changes of ICCM system. Overall, the present work is providing comprehensive information and necessary data to guide the design and operation of an ICCM plant. [ABSTRACT FROM AUTHOR]

[Display omitted] • Thermodynamic modeling and process evaluation of hybrid solvents [Cho][Triz]/TMS for CO 2 /CH 4 separation were conducted. • A high correlation was achieved between the modeled predictions and the experimental data on gas solubility, confirming the precision of the modeling. • The contributions of chemical absorption and physical absorption were quantitatively analyzed, with chemical absorption identified as predominant. • The cosolvent effect on process performance was investigated, and the optimal one was identified. • Utilizing the optimal ratio of the hybrid solvent system resulted in a 45.6 % cost reduction and a 64.2 % decrease in energy consumption compared to the traditional MDEA process. Carbon capture technology is a prospective strategy to address the increasing concentration of CO 2 in the atmosphere, with the core challenge of developing new cost-effective processes. In this work, the energy analysis and economic evaluation were conducted based on rigorous thermodynamic models and the process simulation results of a novel chemical absorption-dominated hybrid solvent which consists of functional ionic liquid of choline triazole ([Cho][Triz]) and sulfolane (TMS) to separate CO 2 from shale gas. The solubility of CO 2 and CH 4 in different solvents were calculated using phase equilibrium model including the NRTL activity coefficient equation, the RK equation of state, chemical reaction equilibrium equations, and the mass balance equation. The physical properties of the ionic liquid-based solvent systems were calculated with empirical equations which was corrected using experimental data. The results obtained from the thermodynamic models exhibited good agreement with experimental data. Subsequently, the established models and the parameters obtained were embedded into Aspen Plus for further analysis. The total CO 2 capture energy consumption of 1.65 GJ·t−1 CO 2 and the cost of 48.07 $·t−1 CO 2 were achieved using the new solvent when the mass fraction of IL was 60 wt%. Compared with the commercial 30 wt% MDEA carbon capture process, it reduced the energy consumption and economic cost of 64.16 % and 45.59 %, respectively. [ABSTRACT FROM AUTHOR]

[Display omitted] • A recycle reactor combined with membrane separator was used to produce green NH 3. • Aquivion/ceramic composite and sulfonated MPTMS membranes were used to system. • NH 3 mole fraction was increased from equilibrated 0.01 to 0.1–0.45 in permeate stream. • A mathematical model was proposed to simulate the recycle membrane reactor. With the increasing demand for ammonia (NH 3) and the environmental benefits, green and sustainable NH 3 production has been urgently developed and is expected to replace the traditional Haber-Bosch (HB) process with high energy consumption and CO x emission. In this work, a recycle membrane reactor (RMR) process where a catalytic reactor relates to a membrane separator in series and the retentate stream is recycled to the reactor was designed and executed to produce NH 3 , in which a Ru (10 wt%)/Cs/MgO catalyst and two membranes with different permeation properties and NH 3 selectivity were used. By independently controlling the temperature of the reactor and membrane separator, the synthesized NH 3 was selectively extracted from feed side to permeate side by Aquivion/ceramic composite and sulfonated (3-mercaptopropyl)trimethoxysilane membranes. Impressively, NH 3 mole fraction was greatly increased from 0.01 of equilibrium state to 0.1–0.45 in permeate stream, which is ascribed to the permeation properties and NH 3 selectivity of membrane at different temperatures. Moreover, a one-dimensional, isothermal, and plug-flow model was proposed to simulate RMR, which can be successfully applied to deeply understand the mechanism of RMR. Furthermore, a green NH 3 production process based on RMR was simulated to give rationalized suggestions for the NH 3 synthesis under mild conditions. [ABSTRACT FROM AUTHOR]

Cement manufacturing, a fundamental process industry characterized by high CO 2 emissions, sees over 58% of its emissions stemming from the limestone calcination process. However, this significant source of CO 2 has not yet been adequately addressed by most existing cement decarbonization processes. As such, systematic environmental and economic comparisons between different cement processes are essential. This paper proposes a new cement process (NCP) that uses natural gas to react with limestone to reduce CO 2 emissions and simultaneously produce high-value-added chemical products (methanol). To explore strategies for further improving the performance of the CO 2 emission reduction, two processes are developed, integrating the organic Rankine cycle (ORC) and carbon capture and storage (CCS) units with the traditional cement process (TCP) and the NCP, namely TCP-ORC-CCS and NCP-ORC-CCS respectively. Life cycle assessment (LCA) and economic analysis were performed on the TCP, NCP, TCP-ORC-CCS, and NCP-ORC-CCS processes, revealing their advantages and limitations in different scenarios. LCA adopts the "cradle to gate" system boundary, which includes the whole cement process from ore mining to clinker generation and other processes used for carbon reduction. The LCA results show that four cement processes exhibit different environmental performances when choosing different allocation methods. Under economic allocation, the global warming potential (GWP) of TCP, NCP, TCP-ORC-CCS, and NCP-ORC-CCS are 933, 300, 432, and 194 kgCO 2 eq/ton·clinker, respectively. The comprehensive analysis indicates that NCP has the best comprehensive economic and environmental performance when natural gas and methanol prices are 332 and 319 $/ton, respectively. The price fluctuation of natural gas and methanol is found to greatly impact the levelized cost of clinker (LCOC) of NCP through sensitivity analysis. NCP is economically preferred over TCP when the price of methanol (MeOH) is at least $76 above approximately two-thirds of the price of methane (CH 4). Similarly, NCP-ORC-CCS is more advantageous than TCP-ORC-CCS when the price of MeOH is at least $87 above nearly two-thirds of the price of CH 4. This study provides a comprehensive analysis for low-carbon cement process design to achieve CO 2 emissions reduction. [Display omitted] • Detailed designing and modeling of the low-carbon cement processes. • Adopt CH 4 to calcine limestone, producing syngas and CH 3 OH for carbon reduction. • A framework of life cycle environmental and economic assessment is established. • NCP's GWP and LCOC are 67.84% and 20.79% lower than TCP under specific conditions. • Price fluctuation of CH 4 and CH 3 OH strongly impacts the LCOC of NCP-based. [ABSTRACT FROM AUTHOR]

[Display omitted] • The oxidative pressure leaching process for treating ZnS concentrate was modeled. • The process simulation-based life cycle assessment method was used. • The environmental impacts of the oxidative pressure leaching process was studied. • Zn, Cd, Co, Ga, and Ge production exhibited lower environmental impacts. • Recommendations for the process to sustainable zinc production were given. Considering the increasing environmental consciousness and the imperative for sustainable development, conventional zinc smelting operations employing the roast-leaching-electrowinning process face growing environmental pressures. Consequently, the oxidative pressure leaching process has emerged as an alternative processing route. This study focuses on recovery of major metals from ZnS concentrate, building a comprehensive model to simulate the oxidative pressure leaching process. The process model built demonstrated that zinc, sulfur, indium, gallium, cadmium, cobalt, germanium, and copper could be recovered effectively, the main chemical inputs being sulfuric acid, oxygen, and lime, while zinc electrowinning constituting over 90 % of the total electricity consumption. The results were used to compile a life cycle inventory, culminating in a gate-to-gate assessment of the environmental impacts of the process. The global warming potential for the treatment of 1 t of ZnS concentrate is approximately 2,000 kg CO 2 eq. The primary environmental impacts in the process are from chemical inputs and electricity consumption. Based on these findings, recommendations for sustainable production practices are proposed. These include systematic recovery and reuse of electrolytic off-gas and roasting heat, greater utilization of renewable energy, enhanced iron removal processes, and exploration of alternative chemicals for Ga and Ge recovery. [ABSTRACT FROM AUTHOR]

[Display omitted] • Conducting optimization in the MED desalination plants. • Transforming the process into a solar-powered one. • Making determination of cost-effectiveness by utilizing sensitivity analysis. • Parametric optimization of the multiple effect distillation process utilizing fossil fuels. • Identifying the most suitable solar collector and HTF from economic standpoint. The utilization of multi-effect distillation (MED) in thermal desalination processes is more widespread owing to lower energy consumption. The focus of this paper is to optimize the performance of MED through process optimization. It aims to identify the optimal operating conditions that result in maximum water and power production. Additionally, it investigates the potential of using solar renewable energy as a substitute for the current fossil energy source. Subsequently, a switch to solar energy was made with a focus on an economically viable approach. The research explored the best-suited collector and fluid for heat transfer among the 8 types of molten salt for use in the collector. Subsequently, an economic and sensitivity analysis was conducted using this procedure. The outcomes indicated that by enhancing the stated procedure, it was found that 27.93 Megawatt (MW) of heat would be required when 6938 ton/h of natural gas are burned. Additionally, the 4-effect MED process produced 6.123 MW of electricity and 116.5 cubic meters per hour (m3/h) of freshwater. The gain output ratio (GOR) of the process saw an uptick from 2.75 to 3.328, whereas MED efficiency showed progress from 13.76 to 49.218 %. The parabolic trough collector (PTC) collector outperforms the linear Fresnel collector (LFC) and solar dish (SD) collector in terms of efficiency among other results. To store heat for the rest of the day and night and supply thermal energy for the entire process, 155,542 square meters (m2) of this collector are necessary. Additionally, in regards to the thermal fluid of the PTC collector, coastal chemical registered heat transfer salt (HITEC salt), a commercial mixture of solar salt, has exhibited superior performance over other molten salts (for a total expenditure of 50 million dollars over two decades). In addition, the economic analysis has indicated a return rate of 32.46 % for the investment and a capital recovery period of 3.08 years for the process. The implementation of the mentioned process in renewable mode results in the avoidance of 18.5 tons per hour (ton/h) of carbon dioxide (CO2) emissions. [ABSTRACT FROM AUTHOR]