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In the global energy mix by 2040, the growth in demand for oil and gas will be predominantly driven by the petrochemical sector across all regions of the world. The strong performance of this industry is anticipated to necessitate additional volumes of key feedstocks. Therefore, understanding the demand dynamics within the petrochemical sector is crucial for policy makers and industry stakeholders to make informed decisions regarding economic diversification, economic planning, and environmental sustainability. However, there is a notable lack of existing literature that explicitly addresses comprehensive regional and product-level demand modeling for petrochemical feedstocks. In this context, this study aims to estimate the demand for four main petrochemical feedstocks (Naphtha, Ethane, Liquefied Petroleum Gas (LPG), and other petrochemical feedstocks) across eight regions of the world. By estimating a total of 30 equations for price and income elasticities of demand in both the short and long term, the study provides detailed insights into the factors driving demand across different regions. The results demonstrate the robustness of the model, with good econometric properties and significant coefficients. In-sample regional simulations revealed small percentage errors across all regional equations, highlighting the model's accuracy in tracking historical data. For each of the four feedstocks, an aggregate world equation—in other words, one single econometric world equation for each of the four petrochemical feedstocks' categories mentioned earlier—was also estimated and compared against the aggregation of the regional simulations, with the latter found to track the history of global petrochemical feedstock demand better in-sample than a single econometric world equation. Overall, the study offers valuable contributions to the existing literature by filling a gap in comprehensive demand modeling for petrochemical feedstocks. It underscores the importance of regional and product-level analyses in understanding global demand patterns and informing strategic decisions in the industry. [ABSTRACT FROM AUTHOR]

Acetic acid (AA), a vital compound in chemical production and materials manufacturing, is conventionally synthesized by starting with coal or methane through multiple steps including high‐temperature transformations. Here we present a new synthesis of AA from ethane through photocatalytic selective oxidation of ethane by H2O2 at 0–25 °C. The catalyst designed for this process comprises g‐C3N4 with anchored Pd1 single‐atom sites. In situ studies and computational simulation suggest the immobilized Pd1 atom becomes positively charged under photocatalytic condition. Under photoirradiation, the holes on the Pd1 single‐atom of OH−Pd1⊕ ${{}^{\oplus }}$ /g‐C3N4 serves as a catalytic site for activating a C−H instead of C−C of C2H6 with a low activation barrier of 0.14 eV, through a concerted mechanism. Remarkably, the selectivity for synthesizing AA reaches 98.7 %, achieved under atmospheric pressure of ethane at 0 °C. By integrating photocatalysis with thermal catalysis, we introduce a highly selective, environmentally friendly, energy‐efficient synthetic route for AA, starting from ethane, presenting a promising alternative for AA synthesis. This integration of photocatalysis in low‐temperature oxidation demonstrates a new route of selective oxidation of light alkanes. [ABSTRACT FROM AUTHOR]

Acetic acid (AA), a vital compound in chemical production and materials manufacturing, is conventionally synthesized by starting with coal or methane through multiple steps including high‐temperature transformations. Here we present a new synthesis of AA from ethane through photocatalytic selective oxidation of ethane by H2O2 at 0–25 °C. The catalyst designed for this process comprises g‐C3N4 with anchored Pd1 single‐atom sites. In situ studies and computational simulation suggest the immobilized Pd1 atom becomes positively charged under photocatalytic condition. Under photoirradiation, the holes on the Pd1 single‐atom of OH−Pd1⊕ ${{}^{\oplus }}$ /g‐C3N4 serves as a catalytic site for activating a C−H instead of C−C of C2H6 with a low activation barrier of 0.14 eV, through a concerted mechanism. Remarkably, the selectivity for synthesizing AA reaches 98.7 %, achieved under atmospheric pressure of ethane at 0 °C. By integrating photocatalysis with thermal catalysis, we introduce a highly selective, environmentally friendly, energy‐efficient synthetic route for AA, starting from ethane, presenting a promising alternative for AA synthesis. This integration of photocatalysis in low‐temperature oxidation demonstrates a new route of selective oxidation of light alkanes. [ABSTRACT FROM AUTHOR]

The aim of this study is to unravel the influence of single, double and triple bonds in hydrocarbons on the mechanisms of adsorption on zeolites. Therefore, the adsorption of the C2 hydrocarbons ethane, ethene and ethyne on different adsorbents is studied by adsorption calorimetry. As adsorbents pure sodium LTA (NaA) and FAU (NaX) zeolites and calcium exchanged CaNaA and CaNaX zeolites are used. Based on experimental loadings and heat of adsorption, the influence of the number and distribution of cations on different cation positions are discussed in detail. With increasing degree of exchange the increasing number of Ca2+-cations introduce energetically more valuable adsorption sites into the zeolites. On the other hand, the decreasing total number of cations has a negative effect on saturation loading. The impact of these opposing effects and the different occupation of cation positions on the interactions and mechanisms occurring are discussed. The loading increases from ethane to ethene to ethyne and shows higher values on FAU compared to LTA. In terms of interactions, due to the single bond, in ethane only dispersion and induction interactions are formed. In ethene and ethyne due to the double and triple bonds, respectively, additional quadrupole cation and π-interactions occur. In this study, for the first time the formation of a π-complex with Ca2+-cations at position I in LTA and at positions II, III, and III' in FAU is demonstrated. For ethyne, additional π-complex formation with Na+-cations on the identical positions is also detected, which was previously unknown in literature. [ABSTRACT FROM AUTHOR]

This work focused on the solubility of ethane in three promising ionic liquids {1-Hexyl-3-methylimidazolium bis(trifluormethylsulfonyl) imide [HMIM][Tf2N], 1-Butyl-3-methyl-imidazolium dimethyl-phosphate [BMIM][DMP], and 1-Propyl-3-methylimidazolium bis(trifluoromethyl-sulfonyl)-imide [PMIM][Tf2N]}. The solubilities were measured at 303.15 K to 343.15 K and pressures up to 1.4 MPa using a gravimetric microbalance. The overall ranking of ethane solubility in the ionic liquids from highest to lowest is the following: [HMIM][Tf2N] > [PMIM][Tf2N] > [BMIM][DMP]. The Peng–Robinson equation of state was used to model the experimental data using three different mixing rules: van der Waals one, van der Waals two, and Wong–Sandler mixing rules combined with the Non-Random Two-Liquid model. The average absolute deviations for the three mixing rules for the ionic liquids at the three temperatures were 4.39, 2.45, and 2.45%, respectively. Henry's Law constants for ethane in [BMIM] [DMP] were the highest (lowest solubility) amongst other ionic liquids studied in this work. The solubility ranking for the 3 ILs was confirmed by calculating their overall polarity parameter (N) using COSMO-RS. The selectivity of CO2 over C2H6 was estimated at three temperatures, and the overall ranking of the selectivity was in the following order: [PMIM][Tf2N] > [BMIM][DMP] > [HMIM][Tf2N] > Selexol. Selexol is an efficient and widely used physical solvent in gas sweetening. It has lower selectivity than the three ionic liquids studied. [PMIM][Tf2N], a promising solvent, has the highest selectivity among the three ILs studied and would, therefore, be the best choice if, in addition to carbon dioxide capture, ethane co-absorption was to be avoided. The enthalpy and entropy of solvation at infinite dilution were also estimated. [ABSTRACT FROM AUTHOR]

The cost-effective separation of ethylene (C2H4), ethyne (C2H2), and ethane (C2H6) poses a significant challenge in the contemporary chemical industry. In contrast to the energy-intensive high-pressure cryogenic distillation process, zeolite-based adsorptive separation offers a low-energy alternative. This review provides a concise overview of recent advancements in the adsorptive separation of C2H4, C2H2, and C2H6 using zeolites or zeolite-based adsorbents. It commences with an examination of the industrial significance of these compounds and the associated separation challenges. Subsequently, it systematically examines the utilization of various types of zeolites with diverse cationic species in such separation processes. And then it explores how different zeolitic structures impact adsorption and separation capabilities, considering principles such as cation-π interaction, π-complexation, and steric separation concerning C2H4, C2H2, and C2H6 molecules. Furthermore, it discusses methods to enhance the separation performance of zeolites and zeolite-based adsorbents, encompassing structural design, modifications, and ion exchange processes. Finally, it summarizes current research trends and future directions, highlighting the potential application value of zeolitic materials in the field of C2H4, C2H2, and C2H6 separation and offering recommendations for further investigation. [ABSTRACT FROM AUTHOR]

The author considers the main patterns characteristic of the processes of hydrogen chloride oxidation (the Deacon reaction) and oxidative methane and ethane chlorination. It is shown that the most widely recognized and best studied catalysts of these processes are copper chloride systems that are based on different supports and contain alkali and rare-earth metal chlorides, which reduce the entrainment of an active phase from the surface of a catalyst with a simultaneous increase in its activity. The prospects for using ruthenium catalysts are also noted. The main kinetic and technological patterns of oxychlorination are considered. Conditions are described that allow the yield of target products (lower methane chlorides) to be increased in the oxychlorination of methane and vinyl chloride during the oxychlorination of ethane. Variants of reactor units for oxychlorination are proposed. [ABSTRACT FROM AUTHOR]

The thermodynamic characteristics of adsorption (TCAs) of methane and ethane on the basal face of a semi-infinite graphite crystal were calculated by the Monte Carlo method in the Gibbs ensemble. The results obtained using the described calculation algorithm are in good agreement with the literature data. The calculations were performed in the approximation of additivity of atom-atom potentials (AAPs), taken in the Lennard-Jones form (6, 12). When varying the AAP parameters, a quasi-rigid methane molecule was used as a reference. The same AAP parameters make it possible to calculate the adsorption of ethane on graphite under the assumption that the height of the internal rotation barrier does not change during adsorption, but the potential energy of the adsorbed molecule depends on the internal rotation angle. [ABSTRACT FROM AUTHOR]

The self-diffusion coefficients of carbonaceous fuels in a supercritical CO2 environment provide transport information that can help us understand the Allam Cycle mechanism at a high pressure of 300 atm. The diffusion coefficients of pure CO2 and binary CO2/CH4 and CO2/C2H6 at high temperatures (500 K~2000 K) and high pressures (100 atm~1000 atm) are determined by molecular dynamics simulations in this study. Increasing the temperature leads to an increase in the diffusion coefficient, and increasing the pressure leads to a decrease in the diffusion coefficients for both methane and ethane. The diffusion coefficient of methane at 300 atm is approximately 0.012 cm2/s at 1000 K and 0.032 cm2/s at 1500 K. The diffusion coefficient of ethane at 300 atm is approximately 0.016 cm2/s at 1000 K and 0.045 cm2/s at 1500 K. The understanding of diffusion coefficients potentially leads to the reduction in fuel consumption and minimization of greenhouse gas emissions in the Allam Cycle. [ABSTRACT FROM AUTHOR]

In studying the effects of oxygen concentration and molecular structure on the morphologies of the soot particles produced by hydrocarbon fuels, ethylene and ethane were chosen as experimental fuels. With a Gülde laminar coaxial diffusion flame device, a soot particle device was used to sample soot particles at different oxygen concentrations (21%, 24%, 26%, 28%, and 31%) and at different heights above a burner (HABs = 10 mm, 20 mm, 30 mm, 40 mm, and 50 mm). High-resolution transmission electron microscopy (HRTEM) was used to scrutinize and analyze the soot particles at varying oxygen concentrations. The findings suggest that at the same oxygen concentration, ethylene produces brighter and taller flames. With an increase in the oxygen concentration, ethylene flames and ethane flames gradually decrease in height and become brighter. With an increase in the HAB, the average primary soot particle diameter (Dp) increases initially and then decreases, the fractal dimension (Df) increases, and the aggregates transition from strips and chains to clusters. At the same flame height (HAB = 30 mm), the Dp decreases, the Df increases, the carbon layer torsion resistance (Tf) and the carbon layer spacing (Ds) increase, and the carbon layer changes from a parallel arrangement to a curved arrangement to form denser network aggregations. [ABSTRACT FROM AUTHOR]

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Zeolitic imidazolate frameworks based on 2-methylimidazolate linkers with different particle size (200–1000 nm) and controlled content of Zn2+ and Co2+ ions have been synthesized by microwave (MW) assisted technique according to original procedures and room-temperature method. The produced materials including monometallic ZIF-8 and ZIF-67 samples, bimetallic ZIF-Zn/Co (or ZIF-8/ZIF-67) system, and "core-shell" ZIF-8@ZIF-67 and ZIF-67@ZIF-8 composites have been studied in the practically relevant process of selective adsorption of ethane and methane (25 °C). The adsorption isotherms for both gases on the obtained ZIF materials were measured in a wide pressure range (1–20 atm) for the first time. For ZIF-67, the isosteric heats of adsorption for both gases were obtained also for the first time. It was found that the nature of the coordination centers in the ZIF frameworks influences their adsorption characteristics. Thus, the obtained materials with Co2+ ions show an increased adsorption capacity towards ethane, which exceEDX the capacity measured for the Zn2+-based samples, while the highest methane adsorption value is achieved on a "core-shell" ZIF-67@ZIF-8 composite. [ABSTRACT FROM AUTHOR]

Oxygen vacancies (OV) in nonmetallic plasmonic photocatalysts can decrease the energy barrier for CO2 reduction, boosting C1 intermediate production for potential C2 formation. However, their susceptibility to oxidation weakens C1 intermediate adsorption. Herein we proposed a "photoelectron injection" strategy to safeguard OV in W18O49 by creating a W18O49/ZIS (W/Z) plasmonic photocatalyst. Moreover, photoelectrons contribute to the local multi‐electron environment of W18O49, enhancing the intrinsic excitation of its hot electrons with extended lifetimes, as confirmed by in situ XPS and femtosecond transient absorption analysis. Density functional theory calculations revealed that W/Z with OV enhances CO2 adsorption, activating *CO production, while reducing the energy barrier for *COH production (0.054 eV) and subsequent *CO−*COH coupling (0.574 eV). Successive hydrogenation revealed that the free energy for *CH2CH2 hydrogenation (0.108 eV) was lower than that for *CH2CH2 desorption for C2H4 production (0.277 eV), favouring C2H6 production. Consequently, W/Z achieves an efficient C2H6 activity of 653.6 μmol g−1 h−1 under visible light, with an exceptionally high selectivity of 90.6 %. This work offers a new strategy for the rational design of plasmonic photocatalysts with high selectivity for C2+ products. [ABSTRACT FROM AUTHOR]

Oxygen vacancies (OV) in nonmetallic plasmonic photocatalysts can decrease the energy barrier for CO2 reduction, boosting C1 intermediate production for potential C2 formation. However, their susceptibility to oxidation weakens C1 intermediate adsorption. Herein we proposed a "photoelectron injection" strategy to safeguard OV in W18O49 by creating a W18O49/ZIS (W/Z) plasmonic photocatalyst. Moreover, photoelectrons contribute to the local multi‐electron environment of W18O49, enhancing the intrinsic excitation of its hot electrons with extended lifetimes, as confirmed by in situ XPS and femtosecond transient absorption analysis. Density functional theory calculations revealed that W/Z with OV enhances CO2 adsorption, activating *CO production, while reducing the energy barrier for *COH production (0.054 eV) and subsequent *CO−*COH coupling (0.574 eV). Successive hydrogenation revealed that the free energy for *CH2CH2 hydrogenation (0.108 eV) was lower than that for *CH2CH2 desorption for C2H4 production (0.277 eV), favouring C2H6 production. Consequently, W/Z achieves an efficient C2H6 activity of 653.6 μmol g−1 h−1 under visible light, with an exceptionally high selectivity of 90.6 %. This work offers a new strategy for the rational design of plasmonic photocatalysts with high selectivity for C2+ products. [ABSTRACT FROM AUTHOR]

The urgency to mitigate environmental impacts from anthropogenic CO2 emissions has propelled extensive research efforts on CO2 reduction. The current work reports a novel approach involving transforming CO2 and ethane into carbon nanotubes (CNTs) using earth‐abundant metals (Fe, Co, Ni) at 750 °C. This route facilitates long‐term carbon storage via generating high‐value CNTs and produces valuable syngas with adjustable H2/CO ratios as byproducts. Without CO2, direct pyrolysis of ethane undergoes rapid deactivation. The participation of CO2 not only enhances the durability of the catalyst, but also contributes about 30 % of the CNTs production, presenting a viable solution to CO2 challenges. The CNT morphology depends on the catalyst used. Co‐ and Ni‐based catalysts produce CNT with a 20 nm diameter and micrometer length, whereas Fe‐based catalysts yield bamboo‐like structures. This work represents a pioneering effort in utilizing CO2 and ethane for CNT production with potential environmental and economic benefits. [ABSTRACT FROM AUTHOR]

The urgency to mitigate environmental impacts from anthropogenic CO2 emissions has propelled extensive research efforts on CO2 reduction. The current work reports a novel approach involving transforming CO2 and ethane into carbon nanotubes (CNTs) using earth‐abundant metals (Fe, Co, Ni) at 750 °C. This route facilitates long‐term carbon storage via generating high‐value CNTs and produces valuable syngas with adjustable H2/CO ratios as byproducts. Without CO2, direct pyrolysis of ethane undergoes rapid deactivation. The participation of CO2 not only enhances the durability of the catalyst, but also contributes about 30 % of the CNTs production, presenting a viable solution to CO2 challenges. The CNT morphology depends on the catalyst used. Co‐ and Ni‐based catalysts produce CNT with a 20 nm diameter and micrometer length, whereas Fe‐based catalysts yield bamboo‐like structures. This work represents a pioneering effort in utilizing CO2 and ethane for CNT production with potential environmental and economic benefits. [ABSTRACT FROM AUTHOR]

Chromium and molybdenum incorporated MgO and MgO–C catalysts were synthesized for hydrogen production from a non-oxidative ethane dehydration reaction. Hydrogen production studies were carried out using a microwave-heated reactor system. The study investigated the effects of reaction temperature, type of active metal, and catalyst preparation method (physical mixture or core–shell structure) on hydrogen selectivity and ethane conversion during dehydrogenation reactions. The results showed that the optimal reaction temperature for the non-oxidative ethane dehydration reaction was 450 °C. Above this temperature, the selectivity of undesired byproducts increased. Catalysts containing molybdenum exhibited higher ethane conversion. Moreover, a comparison of MgO–C-supported catalysts with MgO-supported catalysts revealed that the core–shell catalysts exhibited superior ethane conversion. Notably, the 5Mo@MgO–C catalyst demonstrated exceptional catalytic activity, achieving a high ethane conversion rate of 72% along with excellent stability. [ABSTRACT FROM AUTHOR]

Biodegradation of 1,4-Dioxane at environmentally relevant concentrations usually requires the addition of a primary electron-donor substrate to sustain biomass growth. Ethane is a promising substrate, since it is available as a degradation product of 1,4-Dioxane's common co-contaminants. This study reports kinetic parameters for ethane biodegradation and co-oxidations of ethane and 1,4-Dioxane. Based on experiments combined with mathematical modeling, we found that ethane promoted 1,4-Dioxane biodegradation when the initial mass ratio of ethane:1,4-Dioxane was < 9:1 mg COD/mg COD, while it inhibited 1,4-Dioxane degradation when the ratio was > 9:1. A model-independent estimator was used for kinetic-parameter estimation, and all parameter values for 1,4-Dioxane were consistent with literature-reported ranges. Estimated parameters support competitive inhibition between ethane as the primary substrate and 1,4-Dioxane as the secondary substrate. The results also support that bacteria that co-oxidize ethane and 1,4-Dioxane had a competitive advantage over bacteria that can use only one of the two substrates. The minimum concentration of ethane to sustain ethane-oxidizing bacteria and ethane and 1,4-Dioxane-co-oxidizing bacteria was 0.09 mg COD/L, which is approximately 20-fold lower than the minimum concentration reported for propane, another common substrate used to promote 1,4-Dioxane biodegradation. The minimum 1,4-Dioxane concentration required to sustain steady-state biomass with 1,4-Dioxane as the sole primary substrate was 1.3 mg COD/L. As 1,4-Dioxane concentrations at most groundwater sites are less than 0.18 mg COD/L, providing ethane as a primary substrate is vital to support biomass growth and consequently enable 1,4-Dioxane bioremediation. [ABSTRACT FROM AUTHOR]

Combining multiple secondary oil recovery (SOR)/enhanced oil recovery (EOR) methods can be an effective way to maximize oil recovery from heavy oil reservoirs; however, previous studies typically focus on single methods. In order to optimize the combined process of ethane-based cyclic solvent injection (CSI) and water/nanoparticle-solution flooding, a comprehensive understanding of the impact of injection pressure, water, and nanoparticles on CSI performance is crucial. This study aims to provide such understanding through experimental evaluation, advancing the knowledge of EOR methods for heavy oil recovery. Three approaches (an ethane-based CSI process, water flooding, and nanoparticle-solution flooding) were applied through a cylindrical sandpack model with a length of 95.0 cm and a diameter of 3.8 cm. Test 1 conducted an ethane-based CSI process only. Test 2 conducted a combination approach of CSI–water flooding–CSI–nanoparticle-solution flooding–CSI. Specifically, the injection pressure of the first CSI phase in Test 2 was gradually increased from 3500 to 5500 kPa. The second and the third CSI phases had the same injection pressure as Test 1 at 5500 kPa. The CSI process ceased once the oil recovery was less than 0.5% of the original oil in place (OOIP) in a single cycle. Results show that the ethane-based CSI process is sensitive to injection pressure. A high injection pressure is crucial for optimal oil recovery. The first CSI phase in Test 2, where the injection pressure was increased gradually, resulted in a 2.9% lower oil recovery and five times as much ethane consumption compared to Test 1, which applied a high injection pressure. It was also found that water flooding improved the oil recovery in the CSI process. In Test 2, the oil recovery factor of the second CSI phase increased by 57% after the water flooding process, which is likely due to the formation of water channels and a dispersed oil phase that increased the contact area between ethane and oil. Although the nanoparticle-solution flooding only had 0.3% oil recovery, after that the third CSI phase stimulated another 10.8% of OOIP even when the water saturation achieved more than 65%. This demonstrated that the addition of nanoparticles can maintain the stability of the foam and enhance the transfer of ethane to the heavy oil. Finally, Test 2 reached a total oil recovery factor of 76.1% on a lab scale, an increase of 45% compared to the single EOR method, which proved the combination process is an efficient method to develop a heavy oil field. [ABSTRACT FROM AUTHOR]

Photocatalytic CH4 coupling into high-valued C2H6 is highly attractive, whereas the photosynthetic rate, especially under oxygen-free system, is still unsatisfying. Here, we designed the negatively charged metal supported on metal oxide nanosheets to activate the inert C–H bond in CH4 and hence accelerate CH4 coupling performance. As an example, the synthetic Au/ZnO porous nanosheets exhibit the C2H6 photosynthetic rate of 1,121.6 µmol gcat−1 h−1 and the CH4 conversion rate of 2,374.6 µmol gcat−1 h−1 under oxygen-free system, 2 orders of magnitude higher than those of previously reported photocatalysts. By virtue of several in situ spectroscopic techniques, it is established that the generated Auδ− and O− species together polarized the C–H bond, while the Auδ− and O− species jointly stabilized the CH3 intermediates, which favored the coupling of CH3 intermediate to photosynthesize C2H6 instead of overoxidation into COx. Thus, the design of dual active species is beneficial for achieving high-efficient CH4-to-C2H6 photoconversion. [ABSTRACT FROM AUTHOR]

Thanks to investments in diversifying the supply of natural gas, Poland did not encounter any gas supply issues in 2022 when gas imports from Russia were ceased due to the Russian Federation's armed intervention in Ukraine. Over the past few years, the supply of gas from routes other than the eastern route has substantially grown, particularly the supplies of liquefied natural gas (LNG) via the LNG terminal in Świnoujście. The growing proportion of LNG in Poland's gas supply leads to a rise in ethane levels in natural gas, as verified by the review of data taken at a specific location within the gas system over the years 2015, 2020, and 2022. Using measurements of natural gas composition, the effectiveness of the steam hydrocarbon reforming process was simulated in the Gibbs reactor via Aspen HYSYS. The simulations confirmed that as the concentration of ethane in the natural gas increased, the amount of hydrogen produced, and the heat required for reactions in the reformer also increased. This article aims to analyze the influence of the changes in natural gas quality in the Polish transmission network caused by changes in supply structures on the mass and heat balance of the theoretical steam reforming reactor. Nowadays, the chemical composition of natural gas may be significantly different from that assumed years ago at the plant's design stage. The consequence of such a situation may be difficulties in operating, especially when controlling the quantity of incoming natural gas to the reactor based on volumetric flow without considering changes in chemical composition. [ABSTRACT FROM AUTHOR]

The Well Mitan-1 has achieved a major breakthrough in the exploration of Ordovician subsalt natural gas in the mid-eastern Ordos Basin, demonstrating a high-yield industrial gas flow in fourth member of the Majiagou Formation of Ordovician (O1m4). Despite this success, there are ongoing disputes regarding the origin of the natural gas found in Well Mitan-1. Measured results show that the natural gas in Well Mitan-1 is mainly composed of alkane gas (95.18 %). The gas drying coefficient (C1/C1-5) is measured at 0.947, and the H2S content is 3.49 %, with a small amount of N2 and CO2 in the non-hydrocarbon gas. The carbon isotopic compositions of methane, ethane, and propane in the natural gas are -45.5‰, -26.4‰, and -24.3‰, respectively. Based on the regional geological background, the characteristics of potential source rocks and the geochemical characteristics of natural gas, it is considered that the natural gas in Well Mitan-1 is self-generated and self-accumulated oilassociated gas in Ordovician subsalt carbonate rocks. However, certain geochemical anomalies, such as the lighter methane carbon isotope value (d13C1) and coal-type gas characteristics in ethane carbon isotope (d13C2), raise questions. Further insights from thermal simulation experiments on hydrocarbon generation and the analysis of residual gas in rocks suggest a close relationship between the special geochemical characteristics of Well Mitan-1 and the presence of gypsum rocks. The ubiquitous gypsum rock serves a dual purpose: acting as an effective caprock, facilitating the retention of early-generated natural gas, and promoting the generation of heavy hydrocarbon gases (C2+) and H2S. The relatively low H2S content (less than 5 %) and higher C2+ content indicate that thermochemical sulfate reduction (TSR), if present, is not strong enough to significantly impact methane. The d13C2 is identified as a potentially sensitive parameter for identifying TSR. [ABSTRACT FROM AUTHOR]

The Well Mitan-1 has achieved a major breakthrough in the exploration of Ordovician subsalt natural gas in the mid-eastern Ordos Basin, demonstrating a high-yield industrial gas flow in fourth member of the Majiagou Formation of Ordovician (O1m4). Despite this success, there are ongoing disputes regarding the origin of the natural gas found in Well Mitan-1. Measured results show that the natural gas in Well Mitan-1 is mainly composed of alkane gas (95.18 %). The gas drying coefficient (C1/C1-5) is measured at 0.947, and the H2S content is 3.49 %, with a small amount of N2 and CO2 in the non-hydrocarbon gas. The carbon isotopic compositions of methane, ethane, and propane in the natural gas are -45.5‰, -26.4‰, and -24.3‰, respectively. Based on the regional geological background, the characteristics of potential source rocks and the geochemical characteristics of natural gas, it is considered that the natural gas in Well Mitan-1 is self-generated and self-accumulated oilassociated gas in Ordovician subsalt carbonate rocks. However, certain geochemical anomalies, such as the lighter methane carbon isotope value (d13C1) and coal-type gas characteristics in ethane carbon isotope (d13C2), raise questions. Further insights from thermal simulation experiments on hydrocarbon generation and the analysis of residual gas in rocks suggest a close relationship between the special geochemical characteristics of Well Mitan-1 and the presence of gypsum rocks. The ubiquitous gypsum rock serves a dual purpose: acting as an effective caprock, facilitating the retention of early-generated natural gas, and promoting the generation of heavy hydrocarbon gases (C2+) and H2S. The relatively low H2S content (less than 5 %) and higher C2+ content indicate that thermochemical sulfate reduction (TSR), if present, is not strong enough to significantly impact methane. The d13C2 is identified as a potentially sensitive parameter for identifying TSR. [ABSTRACT FROM AUTHOR]

The efficient conversion of ethane has attracted more and more attention because of the shale gas revolution. The coupling of ethane dehydrogenation (EDH) and benzene alkylation over the 1.5Pt/HZSM-5 realize high activity close to the thermodynamic equilibrium of EDH at 500 ℃ and 0.9 bar ethane partial pressure. Meanwhile, the coupled reaction shows long-term stability during 22 h with a slightly decreased ethane conversion of 0.03% per hour and as high as 42% selectivity of ethylbenzene. Based on various characterization, including XRD, HR-TEM, NH3-TPD, Py-IR, TGA, it is confirmed that the coupling reaction could convert ethylene, formed by EDH over Pt sites, to ethylbenzene via benzene alkylation over Brönsted acidic sites (BAS) subsequently, and suppressing the sintering of Pt species and coke deposition induced by aromatization and deep dehydrogenation, resulting in high activity and long-time steady state. [ABSTRACT FROM AUTHOR]

A pair of simulated left and right circularly polarized ultra‐fast laser pulses of duration 20 femtoseconds that induce a mixture of excited states are applied to ethane. The response of the electron dynamics is investigated within the next generation quantum theory of atoms in molecules (NG‐QTAIM) using third‐generation eigenvector‐trajectories which are introduced in this work. This enables an analysis of the mechanical and chiral properties of the electron dynamics of ethane without needing to subject the C‐C bond to external torsions as was the case for second‐generation eigenvector‐trajectories. The mechanical properties, in particular, the bond‐flexing and bond‐torsion were found to increase depending on the plane of the applied laser pulses. The bond‐flexing and bond‐torsion, depending on the plane of polarization, increases or decreases after the laser pulses are switched off. This is explainable in terms of directionally‐dependent effects of the long‐lasting superpositions of excited states. The chiral properties correspond to the ethane molecule being classified as formally achiral consistent with previous NG‐QTAIM investigations. Future planned investigations using ultra‐fast circularly polarized lasers are briefly discussed. [ABSTRACT FROM AUTHOR]

Converting hydrocarbons and greenhouse gases (i.e., carbon dioxide, CO2) directly into electricity through fuel cells at intermediate temperatures (450 to 550 °C) remains a significant challenge, primarily due to the sluggish activation of C–H and C=O bonds. Here, we demonstrated a unique strategy to address this issue, in which light illumination was introduced into the thermal catalytic CO2 reforming of ethane in the anode as a unique thermo-photo anode process for carbonate-superstructured solid fuel cells. The light-enhanced fuel activation led to excellent cell performance with a record-high peak power density of 168 mW cm−2 at an intermediate temperature of 550 °C. Furthermore, no degradation was observed during ~50 h operation. Such a successful integration of photo energy into the fuel cell system provides a new direction for the development of efficient fuel cells. [ABSTRACT FROM AUTHOR]

Selective adsorption using nanoporous materials is an efficient strategy for separating gas mixtures. In a nanoporous material, pores can exist in different shapes and can have different degrees of inter-connectivity. In recent studies, both pore connectivity and tortuosity have been found to affect the adsorption and dynamical properties of ethane and CO2 in silicalite differently. Here, using Monte Carlo simulations, we investigate if these two attributes can affect the selective adsorption of one component from a mixture of ethane and CO2 in silicalite. For this, the adsorption of an equimolar mixture of ethane and CO2 is simulated in 12 models of silicalite—SnZm (n, m = 0, 1, 2, 3 or 4; with n and m denoting, respectively, the fraction (out of 4) of straight and zigzag channels of silicalite that are available for adsorption)—differing in degrees of pore connectivity and tortuosity. The adsorption selectivity in this system is found to exhibit a reversal with the adsorption dominated by ethane at low pressures (below ~1 atm) and by CO2 at higher pressures (above ~10 atm). Pore connectivity is found to suppress the selective adsorption of CO2 at higher pressures and also shifts the selectivity reversal to higher pressures. The selectivity reversal results from a competition between the polarizability-affected adsorption at lower pressures and efficient packing at higher pressures. The efficient packing of CO2 is a compounded effect resulting from the larger effective pore volume available for CO2 due to its stronger interaction with the pore surface and smaller molecular volume. CO2 molecules show a preference to adsorb in non-tortuous pores, and this preference is found to be stronger in the presence of ethane. The effects of pore connectivity and tortuosity elucidated here should be applicable to a wide range of natural and engineered nanoporous materials, and this knowledge could be used to identify materials with better capability for separating and storing CO2 based on their pore attributes. [ABSTRACT FROM AUTHOR]

The efficacy of gaseous solvents in enhancing oil recovery (EOR) in unconventional reservoirs and the influence of operational and design parameters are still debated among the oil recovery research community. This work investigated the recovery-enhancing capabilities of two potent gaseous solvents, CO² and ethane, in tight core samples. Laboratory huff-n-puff (H-n-P) experiments were conducted under three miscibility conditions to investigate the influence of the key operating parameters and the dependency of their impact on the miscibility conditions and gas composition. The results show that oil recovery increased with increasing pressure from below (BM) to above (AM) miscibility pressure in a non-linear trend, irrespective of the gas composition. Furthermore, the influence of the soak period was noticeably dependent on the miscibility condition, specifically more remarkable under AM conditions and less apparent under BM conditions. Likewise, the effect of the production period was more pronounced at AM conditions for both gases. Finally, the impact of rock surface area-to-volume (SA/V) was only observed at BM, where both gases recovered more oil in the core samples with high SA/V. In general, ethane showed a higher efficacy for oil recovery than CO2; CO2 recovered 21%e70% of oil in small core samples, while ethane could recover 32%e88%. The highest recovery was achieved with ethane injected under AM conditions, with a prolonged soak time, a short production period and into a core sample with a high SA/V. We believe the findings from this work will help better understand and design H-n-P EOR projects. [ABSTRACT FROM AUTHOR]

Cu-based metal–organic frameworks (MOFs) have emerged as promising modular materials for the design of electrochemically stable, efficient, and selective electrocatalysts for the electroreduction of carbon dioxide (ERCO2). Herein, we report the design and synthesis of a silver nanoparticle-decorated Cu-MOF-based tandem electrocatalyst that, besides its excellent electrochemical stability, exhibits excellent activity and selectivity toward electroreduction of CO2 to CH4. Specifically, the specially synthesized Cu-(II) (metal) plus tetrakis-(4-carboxyphenyl porphyrin) (TCPP-linker)-based 2D metal–organic frameworks (Cu-TCPP MOFs) were decorated with silver nanoparticles via a photoseeding approach for the fabrication of AgNP/Cu-TCPP MOFs. The coordination active sites of the as-designed AgNP/Cu-TCPP MOF composites were confirmed by XRD, FE-SEM, EDX, and XPS. Our results suggest that the anchoring of Ag NPs to Cu-TCPP MOFs, besides enhancing the electrochemical stability, significantly improves the electronic conductivity, electrocatalytic performance, and selectivity of these MOFs toward ERCO2. Importantly, the Ag-Np functionalization of Cu-TCPP MOF improves the Faradaic efficiency for CH4 from 5% (for the pristine MOF) to 73% while increasing the current density for CH4 production by a factor of 16 from 3 to 50 mA cm–2 and proportionately reducing the current density for CO and H2 production. With an overpotential of just ca. −1.378 V vs RHE, the AgNP/Cu-TCPP MOF exhibits a turnover number of 4 × 1022 cm–1 h–1 and turnover frequency of 1 × 104 h–1 (2.7 s–1) for CH4 production. The enhanced FE and selectivity of the tandem composite are attributed to the synergistic interaction between the atomically defined Cu sites and the Ag clusters in AgNP/Cu-TCPP MOFs. [ABSTRACT FROM AUTHOR]

Industrial emissions of trace gases and VOCs can be an important contributor to air quality in cities. Disentangling different point sources from each other and characterizing their emissions can be particularly challenging in dense industrial areas, such as Detroit, Dearborn and surrounding areas in Southeast Michigan (SEMI). Here, we leverage mobile measurements of trace gases and speciated volatile organic compounds (VOCs) to identify emitting sites. We characterize their complicated emissions fingerprints based on a core set of chemical ratios. We report chemical ratios for 7 source types including automakers, steel manufacturers, chemical refineries, industrial chemical use (cleaning; coatings; etc.), chemical waste sites, compressor stations, and more. The source dataset includes visits to over 85 distinct point sources. As expected, we find similarities between the different types of facilities, but observe variability between them and even at individual facilities day-to-day. Certain larger sites are better thought of as a collection of individual point sources. These results demonstrate the power of mobile laboratories over stationary sampling in dense industrial areas. [ABSTRACT FROM AUTHOR]

A system of mutually consistent equations for ethane is developed that describes pressure , vapor density , liquid density , derivative , and heat of vaporization on the phase equilibrium line in the range of the triple point to the critical point. The system also includes apparent heat of vaporization , which is associated with heat of vaporization : . It is established on the basis of the thermodynamic analysis that (1) the condition of average diameter is fulfilled at each point of the saturation line except for the critical point, at which , and (2) the average diameter is reduced sharply in the interval of . The system of mutually consistent equations reproduces the phase equilibrium line of ethane within the experimental uncertainty data of Funke et al. (2002) in the range of the triple point ( , , ) to the critical point ( , , ). It also reproduces features of the critical point in accordance with the renormalization group (RG) theory developed by Zhou et al. (2022) for a system of asymmetric systems. Based on the Clausius–Clapeyron equation and renormalization group theory, an expression is obtained for the apparent heat of vaporization. Analysis of average diameter for two groups of complexes shows that (a) , , and , and (b) , , and , which correspond to values , , and obtained by Wang et al. (2013) in the RG theory and the modeling of experimental data for ethane on the saturation line. Based on the proposed system of mutually consistent equations, average diameter of ethane is found for complexes (a) and (b), and it is established that the average diameter determined on the basis of data by Funke et al. (2002) is given most accurately by the system of mutually consistent equations in the range of to with parameters , , and . [ABSTRACT FROM AUTHOR]

C−H dissociation and C−C coupling are two key steps in converting CH4 into multi‐carbon compounds. Here we report a synergy of Au and Ag to greatly promote C2H6 formation over Au1Ag single‐atom alloy nanoparticles (Au1Ag NPs)‐modified ZnO catalyst via photocatalytic oxidative coupling of methane (POCM) with O2 and H2O. Atomically dispersed Au in Au1Ag NPs effectively promotes the dissociation of O2 and H2O into *OOH, promoting C−H activation of CH4 on the photogenerated O− to form *CH3. Electron‐deficient Au single atoms, as hopping ladders, also facilitate the migration of electron donor *CH3 from ZnO to Au1Ag NPs. Finally, *CH3 coupling can readily occur on Ag atoms of Au1Ag NPs. An excellent C2H6 yield of 14.0 mmol g−1 h−1 with a selectivity of 79 % and an apparent quantum yield of 14.6 % at 350 nm is obtained via POCM with O2 and H2O, which is at least two times that of the photocatalytic system. The bimetallic synergistic strategy offers guidance for future catalyst design for POCM with O2 and H2O. [ABSTRACT FROM AUTHOR]

C−H dissociation and C−C coupling are two key steps in converting CH4 into multi‐carbon compounds. Here we report a synergy of Au and Ag to greatly promote C2H6 formation over Au1Ag single‐atom alloy nanoparticles (Au1Ag NPs)‐modified ZnO catalyst via photocatalytic oxidative coupling of methane (POCM) with O2 and H2O. Atomically dispersed Au in Au1Ag NPs effectively promotes the dissociation of O2 and H2O into *OOH, promoting C−H activation of CH4 on the photogenerated O− to form *CH3. Electron‐deficient Au single atoms, as hopping ladders, also facilitate the migration of electron donor *CH3 from ZnO to Au1Ag NPs. Finally, *CH3 coupling can readily occur on Ag atoms of Au1Ag NPs. An excellent C2H6 yield of 14.0 mmol g−1 h−1 with a selectivity of 79 % and an apparent quantum yield of 14.6 % at 350 nm is obtained via POCM with O2 and H2O, which is at least two times that of the photocatalytic system. The bimetallic synergistic strategy offers guidance for future catalyst design for POCM with O2 and H2O. [ABSTRACT FROM AUTHOR]

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Ethylene production has a negative environmental impact, with its separation step being one of the major contributors of pollution. This has encouraged the search for energy-efficient alternatives, among which the adsorptive separation of ethane and ethylene stands out. ZIF-8 is a molecular sieve that is potentially useful for this purpose. It is selective to ethane, an exceptional property that remains unexplained. Furthermore, the adsorption of ethane and ethylene above room temperature, such as at steam cracking process outlet temperatures, has not been addressed either. This work aims to fill this knowledge gap by combining experiments at very low volumetric fillings with density–functional theory modelling methods. Adsorption isotherms of ethane and ethylene on ZIF-8 at pressures below 0.3 bar and 311 K, 333 K, and 363 K were measured using zero-length column chromatography. The low-pressure domain of the isotherms contains information on the interactions between the adsorbate molecules and the adsorbent. This favors the understanding of their macroscopic behavior from simulations at the atomic level. The isosteric enthalpy of adsorption of ethane remained constant at approximately −10 kJ/mol. In contrast, the isosteric enthalpy of adsorption of ethylene decreased from −4 kJ/mol to values akin to those of ethane as temperature increased. ZIF-8 selectivity to ethane, estimated from ideal adsorbed solution theory, decreased from 2.8 to 2.0 with increasing pressure up to 0.19 bar. Quantum mechanical modelling suggested that ethylene had minimal interactions with ZIF-8, while ethane formed hydrogen bonds with nitrogen atoms within its structure. The findings of this research are a platform for designing new systems for the adsorptive separation of ethane and ethylene and thus, reducing the environmental impact of ethylene production. [ABSTRACT FROM AUTHOR]

We studied the C–H activation of ethane on the palladium (Pd) atomic clusters at the CCSD(T)/TZ//B3LYP/DZ level of theory, where TZ and DZ denote the LANL2 valence triple-ζ and double-ζ basis sets that include a relativistic pseudopotential for the Pd core electrons. In this study, we globally optimized first the Pdn clusters (n = 1–8) and then the transition state (TS) structures of Pdn + C2H6 → H−Pdn−C2H5. For each cluster size, we studied four spin states (S = 0, 1, 2, 3). The Pd atom is in the singlet electronic state ([Kr]4d10) at the CCSD(T) level. The CCSD(T) global minima of the Pd3, Pd7, and Pd8 clusters are also in the singlet electronic state, whereas the CCSD(T) global minima of Pd2, Pd4, Pd5, and Pd6 are in the triplet electronic state. The atomization energy of Pdn increases monotonically with the cluster size. Pd4 and Pd6 are particularly stable relative to their neighboring sizes. Among all sizes, Pd4 is the least active toward the C–H bonds in ethane, followed by sizes 5, 7, 3, and 1, whereas Pd2, Pd6, and Pd8 are the most active: the enthalpy of activation of the Pdn + C2H6 → H−Pdn−C2H5 reaction at room temperature are –29, –21, and 8 kJ/mol at these three sizes, respectively, indicating their strong ability to activate ethane. Among these three sizes, Pd2 is highly unstable and thus less ideal. Pd6 and Pd8 are both energetically stable and active toward the C–H bonds of ethane. [ABSTRACT FROM AUTHOR]

Copyright of Chemical Engineering of Oil & Gas / Shi You Yu Tian Ran Qi Hua Gong is the property of PetroChina Southwest Oil & Gas Field Company 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.)

Grand Canonical Monte Carlo (GCMC) simulation and Molecular Dynamics (MD) simulations were used to study the effects of temperature (310 K to 400 K), pressure (≤30 MPa) and water content (0 molecule/nm3 to 9 molecule/nm3) on the adsorption and diffusion behavior of CH4 and C2H6 in 3 nm kaolinite slit under supercritical conditions. The obtained adsorption capacity, isosteric adsorption heat, concentration distribution and diffusion coefficient were analyzed and compared. The simulation results show that the adsorption capacity of C2H6 is higher under low pressure conditions, and the adsorption capacity of CH4 is higher under high pressure conditions due to the small molecular radius and increased adsorption space. The addition of water molecules and the increase in temperature will reduce the adsorption capacity and isosteric adsorption heat of the two gases. We analyzed the changes in Langmuir volume and Langmuir pressure of the two gases under different temperature and water content conditions. The addition of water molecules and the increase in temperature will reduce the saturation adsorption capacity (which has a greater effect on C2H6) and the adsorption rate of the two gases in the kaolinite slit. The water molecules occupy the adsorption site of the gas molecules (limiting the diffusion of the gas molecules), which reduces the interaction between gas molecules and the wall surface, thus altering the distribution of the two gases in the slit. The increase in temperature will accelerate the oscillation of the gas molecules, increasing diffusion, and also leads to a reduction in the peak value of the adsorption peaks of the two gases. [ABSTRACT FROM AUTHOR]

Co/TiO2 catalysts with different cobalt loadings (3.8, 7.5 and 15 wt%) were prepared by impregnation method of Co(NO3)2 6H2O over titania. Samples containing Co(NO3)2·6H2O and TiO2 in stoichiometric proportions in order to obtain CoTiO3 and Co2 TiO4 phases were also synthesized. The effect of the calcination treatment at two different temperatures, 550 and 1150 °C, was investigated. Characterizations by several techniques, such as XRD, UV–vis–NIR, DRS, Raman and XPS, were carried out. XRD showed the coexistence of three phases: CoTiO3; Co2TiO4 and Co3O4 after calcination at 550 °C, while calcination at high temperature (1150 °C) led to single-phase systems (CoTiO3 or Co2TiO4). Diffuse reflection and XPS spectroscopy showed that divalent cobalt occupies octahedral sites in the ilmenite phase, and both tetrahedral and octahedral sites in the spinel phase. The catalytic performances of the prepared catalysts were evaluated in the oxidative dehydrogenation reaction (ODH) of ethane to ethylene, as a function of the Co content for Co/TiO2 catalysts and as a function of the calcination temperatures for the CoTiO3 and Co2TiO4 phases. Co(7.5)/TiO2 was the most active, although the conversion of ethane decreased in the first 150 min of the reaction, reaching values comparable to those of Co2TiO4 and CoTiO3; however, Co(7.5)/TiO2 was confirmed as having the best selectivity to ethylene in comparison with the bulk phases, CoTiO3 and Co2TiO4. The influence of the reaction mixture composition, specifically the presence of water, at different percentages, was investigated. There is a decrease in the overall ethane conversion and an increase in the ethylene selectivity when the percentage of water increases. This behavior can likely be attributed to an increase in the surface concentration of hydroxyl species (OH), resulting in heightened surface acidity. [ABSTRACT FROM AUTHOR]

The existing fundamental similarities in the chemistry of structurally related carbon and silicon compounds have been demonstrated. Stable silicon analogs of ethylene, silenes or silaethylenes R2C=SiR2 and disilenes R2Si=SiR2, as well as ethyne (acetylene) analogs, disilynes RSi≡SiR, have been considered. A number of unique branched (bulky) organic and organosilicon substituents have been described; the introduction of such substituents to double- or triple-bonded silicon atoms makes it possible to protect the latter from the action of atmospheric oxygen and moisture and prevent secondary dimerization (oligomerization) processes. Examples are given of steric protection for obtaining kinetically stable unsaturated silicon compounds which were characterized by IR, NMR, and UV-Vis spectroscopy and X-ray analysis. [ABSTRACT FROM AUTHOR]

To realize a super-leanburn SI engine with a very-high compression ratio, it is required to design a new fuel which could have low ignitability at a low temperature for antiknocking, but high ignitability at a high temperature for stable combustion. Ethane shows a long ignition delay time at a low temperature close to that of methane, but a short ignition delay time at a high temperature close to that of gasoline, as well as having a higher laminar burning velocity than those of methane and gasoline. In the present study, the antiknocking effect of adding methane with the RON of 120 or ethane with the RON of 108 to a regular gasoline surrogate fuel with the RON of 90.8 has been investigated. Adding methane or ethane by 35 % or 25 % in heat fraction, respectively, shows the same knock limit SI timing as that of a premium gasoline surrogate fuel with the RON of 100.2. In the relationship between the heat fraction of the gaseous fuel and the advance of knock limit CA50, the effect of adding ethane is 1.9 times larger than that of adding methane. The effect of adding the gaseous fuel is dependent not on the RON of the gaseous fuel, but on the OH consuming rate of the gaseous fuel. The effect of adding methane or ethane to the premium gasoline surrogate fuel has been also investigated. The effect of adding ethane is 1.7 times larger than that of adding methane. The effect of adding the gaseous fuel is not dependent on whether the liquid fuel has cool-flame reactions or not. [ABSTRACT FROM AUTHOR]

Copyright of Chemical Engineering (China) / Huaxue Gongcheng is the property of Hualu Engineering Science & Technology Co Ltd. 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.)

Equilibrium molecular dynamics (EMD) simulations are used to model density ρL, dynamic viscosity ηL, and self-diffusivity Dself of liquid ethane at pressures close to saturation conditions and temperatures T between (184–298) K, close to the critical temperature Tc. To correct for a T-dependent drift of the simulated results from experimental data, a T-dependent force field modification from our previous studies is extended to a wider T-range. The modification is validated within this work by comparing predicted ρL, ηL, and Dself to experimental reference data. With the modification applied, EMD simulations are able to predict ρL, ηL, and Dself of liquid ethane at T = 298 K with relative deviations of 6.3%, 13%, and 28% from literature references, respectively. Simulations of binary mixtures of liquid ethane with different dissolved gases were performed to predict the Fick diffusivity D11. At a mole fraction of dissolved nitrogen xN2 = 0.03, a deviation of more than a factor of three is found between simulation results and experimental results determined using the dynamic light scattering method. This shows that EMD simulations are not able to predict the critical slowing down of D11 approaching Tc, despite excellent agreement between simulations and reference data for neat ethane. [ABSTRACT FROM AUTHOR]

A series of cobalt doped hexagonal mesoporous silica (Co-HMS) with the different hydrothermal time was prepared by direct hydrothermal method and applied for oxidative dehydrogenation (ODH) reaction of ethane with carbon dioxide. Structural and chemical properties of the catalysts were characterized by nitrogen adsorption, X-ray powder diffraction (XRD), transmission electron microscopy (TEM), electron dispersive spectroscopy (EDS), X-ray photoelectron spectroscopy (XPS), and Raman and ultraviolet–visible (UV–vis) spectroscopy. These characterizations showed that cobalt not only entered the framework of Co-HMS catalysts but also was evenly dispersed in the bulk. The valence state and coordination mode of cobalt played an important role in the whole ODH reaction system of ethane with carbon dioxide. 1%Co-HMS (1 h) with dominant Co2+ had the highest conversion of ethane (26.0%). The formation of tetrahedral coordination Co2+(Td) is beneficial to the breaking of ethane hydrocarbon bond and the improvement of ethylene selectivity. 1%Co-HMS (1 h) with more Co2+(Td) performed the highest ethylene selectivity of 92.6%, which was stable during the 10 h reaction time. [ABSTRACT FROM AUTHOR]

Photo‐driven CH4 conversion to multi‐carbon products and H2 is attractive but challenging, and the development of efficient catalytic systems is critical. Herein, we construct a solar‐energy‐driven redox cycle for combining CH4 conversion and H2 production using iron ions. A photo‐driven iron‐induced reaction system was developed, which is efficient at selective coupling of CH4 as well as conversion of benzene and cyclohexane under mild conditions. For CH4 conversion, 94 % C2 selectivity and a C2H6 formation rate of 8.4 μmol h−1 is achieved. Mechanistic studies reveal that CH4 coupling is induced by hydroxyl radical, which is generated by photo‐driven intermolecular charge migration of an Fe3+ complex. The delicate coordination structure of the [Fe(H2O)5OH]2+ complex ensures selective C−H bond activation and C−C coupling of CH4. The produced Fe2+ can be used to reduce the potential for electrolytic H2 production, and then turns back into Fe3+, forming an energy‐saving and sustainable recyclable system. [ABSTRACT FROM AUTHOR]

Photo‐driven CH4 conversion to multi‐carbon products and H2 is attractive but challenging, and the development of efficient catalytic systems is critical. Herein, we construct a solar‐energy‐driven redox cycle for combining CH4 conversion and H2 production using iron ions. A photo‐driven iron‐induced reaction system was developed, which is efficient at selective coupling of CH4 as well as conversion of benzene and cyclohexane under mild conditions. For CH4 conversion, 94 % C2 selectivity and a C2H6 formation rate of 8.4 μmol h−1 is achieved. Mechanistic studies reveal that CH4 coupling is induced by hydroxyl radical, which is generated by photo‐driven intermolecular charge migration of an Fe3+ complex. The delicate coordination structure of the [Fe(H2O)5OH]2+ complex ensures selective C−H bond activation and C−C coupling of CH4. The produced Fe2+ can be used to reduce the potential for electrolytic H2 production, and then turns back into Fe3+, forming an energy‐saving and sustainable recyclable system. [ABSTRACT FROM AUTHOR]

The single atom catalysts (SACs) show unique catalytic performance in heterogeneous reactions owing to unsaturated coordination sites and high metal atom dispersion. Herein, a simple wet impregnation method was utilized to synthetize of Fe−Al2O3 catalysts. The Fourier transformation infrared spectroscopy (FTIR) revealed that abundant OH group attached to the support (Al2O3) surface facilitating formation of isolated Fe single atom. High resolution transmission electron microscope (HR‐TEM) and extended X‐ray absorption fine structure (EXAFS) confirmed the Fe single atom architecture. Fe−Al2O3 (4.5 wt %) performed enhanced stability and activity on ethane dehydrogenation reaction. [ABSTRACT FROM AUTHOR]

This article is devoted to the study of natural gas production by such methods as hydraulic fracturing, drilling, and underwater extraction. The authors analyzed the dynamics of gas production in Russia from old and new wells, as well as recovered from inactive wells, during the period from 2012 to 2021. Mathematical models have been selected to accurately represent the changes in the parameters under study. A forecast for natural gas production in 2025 has also been made, indicating an increase in natural gas production through hydraulic fracturing, drilling, and underwater extraction methods. [ABSTRACT FROM AUTHOR]

This contribution presents the results of continued investigations on the production of hydrogen by means of pyrolysis in a liquid metal bubble column reactor, as developed at the Karlsruhe Institute of Technology in recent years. Part I of this contribution described the motivation and the methodology of this study, as well as a significant scale-up, and discussed its results for pure methane pyrolysis. Here in part II, two additional experimental campaigns with methane–ethane mixtures (MEMs) and high-calorific natural gas (nGH) will be presented and discussed for the first time, using the up-scaled liquid metal bubble column reactor. It could be proven that an MEM as the feed gas led to an increase in methane conversion at low temperatures, which is consistent with the literature data. The nGH pyrolysis confirms this trend and also results in a significant rise in methane conversion compared to pure methane pyrolysis. Furthermore, the nGH pyrolysis leads to an increased methane conversion even at higher temperatures compared to MEM pyrolysis. Additionally, both MEM and nGH pyrolysis also showed a shift in the formation of by-products toward lower temperatures. [ABSTRACT FROM AUTHOR]

Hydrogen is not only an important industrial chemical but also an energy carrier with increasing demand. However, the current production techniques are based on technologies that result in massive CO2 emissions. In contrast, the pyrolysis of alkanes in a liquid metal bubble column reactor does not lead to direct CO2 emissions. In order to transfer this technology from lab-scale to industrial applications, it has to be scaled up and the influences of the most common constituent of natural gas on the pyrolysis process have to be determined. For this study, the liquid metal bubble column technology developed at the KIT was scaled up by a factor of 3.75, referred to as the reactor volume. In this article, the experimental setup containing the reactor is described in detail. In addition, new methods for the evaluation of experimental data will be presented. The reactor, as well as the experimental results from pure methane pyrolysis (PM), will be compared to the previous generation of reactors in terms of methane conversion. It could be proven that scaling up the reactor volume did not result in a decrease in methane conversion. For part II of this publication, methane-ethane (MEM) gas mixtures and high calorific natural gas (nGH) were pyrolyzed, and the results were discussed on the basis of the present part I. [ABSTRACT FROM AUTHOR]