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Chemical reactions and vapor–liquid equilibria for molten lithium hydroxide (LiOH) were studied using molecular dynamics simulations and a deep potential (DP) model. The neural network for the model was trained on quantum density functional theory data for a range of conditions. The DP model allows simulations over timescales of hundreds of ns, which provide equilibrium compositions for the systems of interest. Single-phase NPT simulations of the liquid show the decomposition of LiOH into lithium oxide (Li2O) and dissolved water (H2O). These DP results were validated by direct ab initio molecular dynamics simulations that confirmed the accuracy of the model with respect to reaction kinetics and equilibrium properties of the melt. The reactive vapor–liquid behavior of this system was subsequently studied using direct coexistence interfacial DP simulations. Partial pressures of H2O in the vapor are found to be in close agreement with available experimental measurements. By fitting temperature-dependent expressions for the reaction equilibrium and Henry's law constants, the equilibrium composition for any given initial composition and temperature can be quantitatively modeled. For high initial concentrations of Li2O or H2O, mixtures of LiOH + Li2O/H2O are found to undergo phase separation. The present study illustrates how DP-based molecular dynamics simulations can be used for quantitative modeling of multiphase reactive behavior with the accuracy of the underlying ab initio quantum chemical methods. [ABSTRACT FROM AUTHOR]

We study important aspects of shape selectivity effects of zeolites for hydroisomerization of linear alkanes, which produces a myriad of isomers, particularly for long chain hydrocarbons. To investigate the conditions for achieving an optimal yield of branched hydrocarbons, it is important to understand the role of chemical equilibrium in these reversible reactions. We conduct an extensive analysis of shape selectivity effects of different zeolites for the hydroisomerization of C7 and C8 isomers at chemical reaction equilibrium conditions. The reaction ensemble Monte Carlo method, coupled with grand-canonical Monte Carlo simulations, is commonly used for computing reaction equilibrium of heterogeneous reactions. The computational demands become prohibitive for a large number of reactions. We used a faster alternative in which reaction equilibrium is obtained by imposing chemical equilibrium in the gas phase and phase equilibrium between the gas phase components and the adsorbed phase counterparts. This effectively mimics the chemical equilibrium distribution in the adsorbed phase. Using Henry's law at infinite dilution and mixture adsorption isotherm models at elevated pressures, we calculate the adsorbed loadings in the zeolites. This study shows that zeolites with cage or channel-like structures exhibit significant differences in selectivity for alkane isomers. We also observe a minimal impact of pressure on the gas-phase equilibrium of these reactions at typical experimental reaction temperatures 400 − 700 K . This study marks initial strides in understanding the reaction product distribution for long-chain alkanes. [ABSTRACT FROM AUTHOR]

In this work, the absorption of sulfur dioxide (SO2) was investigated using the 1,3-propanediol (PDO) + dimethyl sulfoxide (DMSO) system, and the gas−liquid equilibrium (GLE) data were analyzed over a temperature range of 298.15–318.15 K (with a temperature gradient of 5 K) at a pressure of 123.15 kPa. By fitting the gas–liquid equilibrium data, it is observed that the process of absorption SO2 conforms to Henry's Law. The change in specific entropy, enthalpy, and Gibbs free energies of the SO2 absorption process was as well calculated. In addition, the capture and regeneration properties of the PDO + DMSO system were investigated under atmospheric pressure, and the results of regeneration experiments demonstrated that 97.3% of SO2 could be desorbed by heating and bubbling with N2. Furthermore, there was no notable reduction in absorption capacity of the absorbent solvents after multiple cycles. Finally, the FTIR spectra and computational information were noted to analyze the interaction between SO2 and the system. As a result, an intermolecular hydrogen bonding association between PDO, DMSO, and SO2 can be inferred. [ABSTRACT FROM AUTHOR]

This research investigates the dynamic behavior of hydrogen sulfide (H2S) under oil reservoir conditions, focusing on their interplay within both aqueous and organic phases. Surprising findings emerge, notably the heightened solubility of H2S at 250°C compared to 150°C, with values of 19.9 mg to 41.5 and 12.8 mg to 16.4 mg in 100ml of solution, respectively, diverging from conventional expectations, due to organosulfur compounds generated at the water/n-decane interface under high pressure and temperature conditions. Through an examination of Henry's Law and the calculation of Henry's constants across several temperatures, insights into these observations are gained. In the organic phase, temperature is observed to catalyze the formation of organosulfur compounds from n-decane and H2S. Notable compounds identified include aromatic hydrocarbons bearing sulfur substituents. highlighting the presence of 2-Propyldibenzothiophene (2 – 392 mg/mL), which represents between 57 and 95% of the total concentration of organosulfur compounds found in the organic fraction, being more abundant at 250°C. These findings underscore the intricate interplay between temperature, pressure, and phase composition, elucidating the nuanced solubility patterns and reaction dynamics of sulfur and organosulfur compounds. [ABSTRACT FROM AUTHOR]

Henry's law describes the vapor‐liquid equilibrium for dilute gases dissolved in a liquid solvent phase. Descriptions of vapor‐liquid equilibrium allow the design of improved separations in the food and beverage industry. The consumer experience of taste and odor are greatly affected by the liquid and vapor phase behavior of organic compounds. This study presents a machine learning (ML) based model that allows quick, accurate predictions of Henry's law constants (kH) for many common organic compounds. Users input only a Simplified Molecular‐Input Line‐Entry System (SMILES) string or a common English name, and the model returns Henry's law estimates for compounds in water and ethanol. Training was performed on 5,690 compounds. Training data were gathered from an existing database and were supplemented with quantum mechanical (QM) calculations. An extra trees regression model was generated that predicts kH with a mean absolute error of 1.3 in log space and an R2 of 0.98. The model is applied to common flavor and odor compounds in bourbon whiskey as a test case for food and beverage applications. [ABSTRACT FROM AUTHOR]

Phenolic compounds (PhCs) are aromatic compounds with benzene rings that have one or more hydroxyl groups. They are found or formed in the atmosphere due to various factors such as combustion processes, industrial emissions, oxidation of volatile organic compounds (VOCs), and other photochemical reactions. Due to properties such as relatively high Henry's law constants and moderate/high water solubility, PhCs are vulnerable to reactions in atmospheric liquid phase conditions with high relative humidity, fog or cloudy conditions. PhCs can lead to the formation of secondary organic aerosols (SOAs), which can have negative effects on atmospheric conditions and human health. Changes in the optical properties of PhCs impact solar radiation absorption and scattering, potentially influencing climate. Additionally, PhCs may interact with other atmospheric constituents, potentially affecting cloud or fog formation and properties, which in turn can impact climate and precipitation patterns. Therefore, monitoring and controlling the emission of PhCs is essential. This paper discusses the transformation processes of PhCs in the atmosphere, including direct conversion of phenol, nitrate-induced and nitrite-induced reactions, hydroxylation reactions and oxidation processes involving triplet excited state organics, also providing a detailed analysis of the transformation processes. The findings lay a theoretical foundation for the future monitoring and control of atmospheric pollutants. [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 trend in partial pressure of atmospheric CO2, P(CO2), across the 66 MYr of the Cenozoic requires elucidation and explanation. The Null Hypothesis sets sea surface temperature (SST) as the baseline driver for Cenozoic P(CO2). The crystallization and cooling of flood basalt magmas is proposed to have heated the ocean, producing the Paleocene–Eocene Thermal Maximum (PETM). Heat of fusion and heat capacity were used to calculate flood basalt magmatic Joule heating of the ocean. Each 1 million km3 of oceanic flood basaltic magma liberates ~5.4 × 1024 J, able to heat the global ocean by ~0.97 °C. Henry's Law for CO2 plus seawater (HS) was calculated using δ18O proxy-estimated Cenozoic SSTs. HS closely parallels Cenozoic SST and predicts the gas solute partition across the sea surface. The fractional change of Henry's Law constants, H n − H i H n − H 0 is proportional to ΔP(CO2)i, and H n − H i H n − H 0 × ∆ P (C O 2) + P (C O 2 ) m i n , where ΔP(CO2) = P(CO2)max − P(CO2)min, closely reconstructs the proxy estimate of Cenozoic P(CO2) and is most consistent with a 35 °C PETM ocean. Disparities are assigned to carbonate drawdown and organic carbon sedimentation. The Null Hypothesis recovers the glacial/interglacial P(CO2) over the VOSTOK 420 ka ice core record, including the rise to the Holocene. The success of the Null Hypothesis implies that P(CO2) has been a molecular spectator of the Cenozoic climate. A generalizing conclusion is that the notion of atmospheric CO2 as the predominant driver of Cenozoic global surface temperature should be set aside. [ABSTRACT FROM AUTHOR]

Conjugated microporous polymers (CMPs) represent a promising class of materials with diverse applications due to their unique chemophysical characteristics. We introduce a novel approach for developing a TPPDA–TPA CMP- and TPPDA–ThZ CMP-based dynamic tetraphenyl-p-phenylenediamine (TPPDA) unit employing the optimum conditions for the Suzuki protocol. These CMPs incorporate triphenylamine (TPA) and 4,7-di(thiophen-2-yl)benzo[c]thiadiazole (ThZ), and exhibit distinct electronic properties. Our CMPs demonstrate high thermal durability (char yield up to 69.5 wt%) and significant surface areas (up to 132 m2 g−1). The TPPDA–TPA CMP shows a notable presence of nucleophilic bonding sites, enhancing the selective uptake of CO2, with around twofold-higher CO2 uptake (27.49 cm3 g−1) compared with TPPDA–ThZ CMP (14.67 cm3 g−1). Additionally, we evaluate the selectivity of CO2 over N2 gases on TPPDA CMPs. We analyze CO2 uptake based on key thermodynamic and kinetic principles, including the Clausius–Clapeyron equation and Henry's law. This research offers a promising strategy for enhancing CO2-adsorption capacities on CMPs. [ABSTRACT FROM AUTHOR]

A leading cause of global warming is the increase of carbon dioxide (CO2) emissions due to anthropogenic activities which prompts an urgent need for substantial reduction. Recently, CO2 absorption in deep eutectic solvents (DESs) has attracted scientific attention, because of their adaptability compared to traditional ionic liquids and aqueous amine solutions. This study employs the heating method to synthesize DESs using tetrapropylammonium bromide (TPAB) and formic acid (Fa) with molar ratios of TPAB-Fa (1:1) and TPAB-Fa (1:2). Absorption experiments by static method quantified CO2 solubility in the DESs under varied pressures and temperatures. TPAB-Fa (1:2) at 25.0 °C was the most efficient with the CO2 solubility of 0.218. Thermodynamic modeling was performed by employing the nonrandom two liquids activity coefficient model and the Peng–Robinson equation of state for the liquid and gas phases, respectively. The Henry's law constant was determined from experimental data. CO2 physical absorption was confirmed via nuclear magnetic resonance (NMR) and Fourier-transform infrared (FT-IR) analyses. TPAB-Fa (1:2), as the superior DES, exhibited regeneration efficiency of 99% after five absorption/desorption cycles. [ABSTRACT FROM AUTHOR]

Objective The aim is to solve the problem that the original gas solubility models are difficult to be applied to dissolved gas (carbon dioxide) crude oil. Methods The influence of temperature and pressure on carbon dioxide solubility in the gathering and transportation environment was studied using a self-manufactured pressure-bearable stirring tank, and the experimental law was analyzed by Henry's law. At the same time, a new calculation model of carbon dioxide solubility in crude oil was established by using experimental data. Results The new model creatively introduced four parameters related to the ratio of actual pressure and atmospheric pressure, eliminating the dimensional problem of the existing models. Through the verification of experimental and literature data, it was found that the maximum relative error between the calculated value and the measured value was less than 32.5%, which was significantly improved compared with the three classical prediction models, which often exceeded 50%. The absolute error could be controlled within 2 L/L (CO2 based) crude oil. Conclusion Based on the remarkable improvement of the prediction effect of the model, it can be effectively applied to the gathering and transportation process of dissolved gas crude oil industry, and has important engineering significance for ensuring crude oil transportation. [ABSTRACT FROM AUTHOR]

Mycotoxins, especially aflatoxin B1 (AFB1) and fumonisin B1 (FMB1), are common contaminants in cereal-based foods. Instances of contamination are predicted to increase due to the current challenges induced by climate change. Despite the health benefits of whole grains, the presence of mycotoxins in bran remains a concern. Nonetheless, previous research indicates that wheat bran can adsorb mutagens. Therefore, this study investigated the capacity of maize, wheat, and oat brans to adsorb AFB1 and FMB1 under varying in vitro conditions, including pH, binding time, temperature, particle size, and the amount of bran utilized. Maize bran demonstrated a high AFB1 adsorption capacity (>78%) compared to wheat and oat brans. However, FMB1 was not adsorbed by the brans, possibly due to its hydrophilic nature. Lower temperature (≤25 °C) enhanced AFB1 adsorption efficacy in wheat and oat bran, while for maize bran, the highest adsorption occurred at 37 °C. A linear model following Henry's law best explained AFB1 adsorption by the brans. Further studies identified the pericarp layer of bran as the primary site of AFB1 adsorption, with the initial liquid volume being a critical factor. The study concludes that bran could potentially act as an effective bioadsorbent. Further research is essential to confirm the adsorption efficacy and the bioavailability of AFB1 through in vivo experiments. [ABSTRACT FROM AUTHOR]

The prediction of river water quality is key in water resource management. Data-driven machine learning models have been widely used for predicting river water quality. However, these models seldom consider the physical mechanisms of water quality variation, which degrades the accuracy and stability of the prediction results. Hence, we develop a physics-guided spatio–temporal neural network (PGSTNN) model to predict a critical parameter for water quality assessment, i.e. dissolved oxygen. Physical information regarding spatio–temporal interactions in a hydrological network is explicitly considered to construct the architecture of PGSTNN. Two physical rules of dissolved oxygen variation (i.e. Henry's law and power-scaling law) are established for the loss function of PGSTNN to guarantee the physical consistency of the prediction results. Experiments on the 2020–2021 water quality dataset in Atlanta, USA show that PGSTNN outperforms seven baseline neural network models in terms of prediction accuracy and stability. PGSTNN typically brings at least 10% accuracy (e.g. root mean square error and mean absolute error) improvement over the comparison methods. The proposed PGSTNN may not only improve the emergency response ability of water resource management, but also provide useful ideas for integrating scientific knowledge with machine learning. [ABSTRACT FROM AUTHOR]

This study delves into the necessity of mitigating carbon dioxide (CO2) emissions, focusing on effective capture methods to combat global warming by investigating the solubility of CO2 in three ionic liquids (ILs), 1-Decyl-3-MethylimidazoliumBis (Trifluromethylsulfonyl Imide) [IL1], 1-Hexadecyl-3-Methyl imidazoliumBis (Trifluromethylsulfonyl Imide) [IL2] and Triethytetradecyl Ammonium Bis (Trifluromethylsulfonyl Imide) [IL3]. Solubility experiments were conducted at (30, 50 and 70) °C with pressures up to 1.5 MPa. The research shows [IL2] as the superior candidate for CO2 capture, with its longer alkyl chain, and is confirmed by its lower Henry's Law constant. Utilizing the Peng Robinson equation of state, the study correlates well with the solubility measurements using three mixing rules. The study reveals promising results for IL1, IL2 and IL3 surpassing all other published ionic liquids including Selexol/Genesorb 1753, except for 1-Methyl-3-octylimidazolium bis(trifluoromethylsulfonyl)imide. Insights into the enthalpy and entropy of absorption underscore the significant impact of IL structure on CO2 solubility, emphasizing the potential of tailored ILs for advanced carbon capture strategies. In summary, this research highlights [IL2] as the optimal choice for CO2 capture, offering valuable contributions to the ongoing efforts in combating climate change. [ABSTRACT FROM AUTHOR]

Henry's law constant, which describes the proportionality of dissolved gas to partial pressure of free gas in liquid–gas equilibrium systems, can also be applied to mass transport applications. In this work, we investigated an approach for determining the solubility of noble gases in a molten salt liquid utilizing the equilibrium concept of Henry's gas constant. Henry's gas constant is described as a mathematical function dependent on the van der Waals radius of the noble gas and the temperature of the molten salt. The alteration in Gibbs free energy encompasses contributions from both surface and volume energies. Enthalpy and entropy are deduced from these surface and volume energies in the Gibbs free energy formulation. A comparative analysis was conducted between the conventional method and our proposed model. Moreover, useful chemical properties can be determined from examination of surface and volume energies. Our findings provide an accurate and general theory of Gibbs free energy that can be validated experimentally based on the model proposed herein. This work unifies the prediction of Henry gas constant and subsequently the entropy and enthalpy calculation for noble gases in a molten salt solution to a single functional form using van der Waals radius of the gas and temperature of the system. This functional form is then used to perform a multiple regression method to find two parameters corresponding to the surface energy and volume energy. These two parameters are consistent between all combinations of noble gas and molten salt. [ABSTRACT FROM AUTHOR]

In atmospheric chemistry, the Henry's law constant (HLC) is crucial for understanding the distribution of organic compounds across gas, particle, and aqueous phases. Quantitative structure–property relationship (QSPR) models described in scientific research are generally tailored to specific groups or categories of substances and are often developed using a limited set of experimental data. This study developed a machine learning model using an extensive dataset of experimental HLCs for approximately 1100 organic compounds. Molecular descriptors calculated using alvaDesc software (v 2.0) were used to train the models. A hybrid approach was adopted for feature selection, ensuring alignment with the domain knowledge. Based on the root mean squared error (RMSE) of the training and test data after cross-validation, Gradient Boosting (GB) was selected as a model for predicting HLC. The hyperparameters of the selected model were optimized using the automated hyperparameter optimization framework Optuna. The impact of features on the target variable was assessed using the SHapley Additive exPlanations (SHAP). The optimized model demonstrated strong performance across the training, evaluation, and test datasets, achieving coefficients of determination (R2) of 0.96, 0.78, and 0.74, respectively. The developed model was used to estimate the HLC of compounds associated with carbon capture and storage (CCS) emissions and secondary organic aerosols. [ABSTRACT FROM AUTHOR]

A variety of mathematical models have been developed to simulate the biochemical and physico-chemical aspects of the anaerobic digestion (AD) process to treat organic wastes and generate biogas. However, all these models, including the most widely accepted and implemented Anaerobic Digestion Model No.1, remain incapable of adequately representing the material balance of AD and are therefore inherently incapable of material conservation. The absence of robust mass conservation constrains reliable estimates of any kinetic parameters being estimated by regression of empirical data. To address this issue, the present work involved the development of a "framework" for a mass-conserving atomistic mathematical model which is capable of mass conservation, with a relative error in the range of machine precision value and an atom balance with a relative error of ±0.02% whilst obeying the Henry's law and electroneutrality principle. Implementing the model in an Excel spreadsheet, the study calibrated the model using the empirical data derived from batch studies. Although the model shows high fidelity as assessed via inspection, considering several constraints including the drawbacks of the model and implementation platform, the study also provides a non-exhaustive list of limitations and further scope for development. [ABSTRACT FROM AUTHOR]

Methane (CH4), a non-polar molecule characterized by a tetrahedral structure, stands as the simplest organic compound. Predominantly constituting conventional natural gas, shale gas, and combustible ice, it plays a pivotal role as a carbon-based resource and a key raw material in the petrochemical industry. In natural formations, CH4 and H2O coexist in a synergistic system. This interplay necessitates a thorough examination of the phase equilibrium in the CH4-H2O system and CH4's solubility under extreme conditions of temperature and pressure, which is crucial for understanding the genesis and development of gas reservoirs. This study synthesizes a comprehensive solubility database by aggregating extensive solubility data of CH4 in both pure and saline water. Utilizing this database, the study updates and refines the key parameters of Henry's law. The updated Henry's law has a prediction error of 22.86% at less than 40 MPa, which is an improvement in prediction accuracy compared to before the update. However, the modified Henry's law suffers from poor calculation accuracy under certain pressure conditions. To further improve the accuracy of solubility prediction, this work also trains a BP (Back Propagation) neural network model based on the database. In addition, MSE (Mean-Square Error) is used as the model evaluation index, and pressure, temperature, compression coefficient, salinity, and fugacity are preferred as input variables, which finally reduces the mean relative error of the model to 16.32%, and the calculation results are more accurate than the modified Henry's law. In conclusion, this study provides a novel and more accurate method for predicting CH4 solubility by comparing modified Henry's law to neural network modeling. [ABSTRACT FROM AUTHOR]

During the last few decades, the impact of multiphase chemistry on secondary organic aerosols (SOAs) has been demonstrated to be the key to explaining laboratory experiments and field measurements. However, global atmospheric models still show large biases when simulating atmospheric observations of organic aerosols (OAs). Major reasons for the model errors are the use of simplified chemistry schemes of the gas-phase oxidation of vapours and the parameterization of heterogeneous surface reactions. The photochemical oxidation of anthropogenic and biogenic volatile organic compounds (VOCs) leads to products that either produce new SOA or are taken up by existing aqueous media like cloud droplets and deliquescent aerosols. After partitioning, aqueous-phase processing results in polyols, organosulfates, and other products with a high molar mass and oxygen content. In this work, we introduce the formation of new low-volatility organic compounds (LVOCs) to the multiphase chemistry box model CAABA/MECCA. Most notable are the additions of the SOA precursors, limonene and n -alkanes (5 to 8 C atoms), and a semi-explicit chemical mechanism for the formation of LVOCs from isoprene oxidation in the gas and aqueous phases. Moreover, Henry's law solubility constants and their temperature dependences are estimated for the partitioning of organic molecules to the aqueous phase. Box model simulations indicate that the new chemical scheme predicts the enhanced formation of LVOCs, which are known for being precursor species to SOAs. As expected, the model predicts that LVOCs are positively correlated to temperature but negatively correlated to NOx levels. However, the aqueous-phase processing of isoprene epoxydiols (IEPOX) displays a more complex dependence on these two key variables. Semi-quantitative comparison with observations from the SOAS campaign suggests that the model may overestimate methylbutane-1,2,3,4-tetrol (MeBuTETROL) from IEPOX. Further application of the mechanism in the modelling of two chamber experiments, one in which limonene is consumed by ozone and one in which isoprene is consumed by NO3 shows a sufficient agreement with experimental results within model limitations. The extensions in CAABA/MECCA are transferred to the 3D atmospheric model MESSy for a comprehensive evaluation of the impact of aqueous- and/or aerosol-phase chemistry on SOA at a global scale in a follow-up study. [ABSTRACT FROM AUTHOR]

Thermodynamic consistency is a key factor in heat and mass transfer simulation. A modified lattice Boltzmann pseudopotential model with the ability to simulate multiphase and multicomponent flow with a large density and viscosity ratio is proposed. Relative to a model using the exact difference method, a better thermodynamic consistency is obtained through introducing an improved external force term, a multi-relaxation-time collision operator, and a scaling coefficient k of the equation of state. The coefficient of scale k = 0.1 is preferred due to its better thermodynamic consistency, lower spurious current and a smaller surface tension. The inter-particle interaction strength has little influence over the thermodynamic consistency due to its limited contributions to the surface tension. With the model, the bubble dissolution under pressure is investigated and Henry's law is validated. • A lattice Boltzmann pseudopotential multiphase-multicomponent model is developed. • Improved source term achieves thermodynamic consistency with large density ratio. • Effect of the inter- and intra-particle forces on the surface tension is investigated. [ABSTRACT FROM AUTHOR]

A sewer system is a principal element of infrastructure in modern cities, accounting for massive amounts of public investments. Corrosion of manholes in the sewer system is a global issue, and millions of dollars are being spent on the maintenance, restoration, and replacement of deteriorated sewer networks. Concrete manholes in the sewer system are deteriorating due to the attack of sulfuric acid produced by microorganisms in a process termed microbial induced concrete corrosion (MICC), which reduces the lifespan of concrete sewer elements. The objective of this paper is to investigate the correlation between the gas- and liquid-phase sewer environmental factors and hydrogen sulfide concentration in the gas phase. The production, emission, and build-up of hydrogen sulfide gas in manholes is identified as a major cause of MICC in manhole shafts. The field study was conducted in more than 200 manholes in the City of Arlington (Texas, US). The data was collected every minute for 48 h to understand the trends of liquid- and gas-phase parameters such as hydrogen sulfide (H2S concentration), liquid and gas temperature, pH, DO, and relative humidity. The study also examines how gas-phase H2S concentrations vary with season; manhole design, including manholes' depth, slope, and presence of drop; and sewer flow conditions such as velocity and turbulence. Although no strong linear correlation was found between liquid-/gas-phase parameters, the manhole categories were found to play a significant role in H2S generation. The manholes with hydraulic jump generated the highest average H2S concentrations, followed by manholes with drops. High turbulence zones were observed in manholes of both categories, leading to H2S stripping from liquid to gas phase. The highest H2S concentration was recorded in summer, suggesting that higher liquid temperature resulted in increased bacterial activity, which generated greater liquid-phase sulfide. Greater Henry's law constants in summer, due to high temperatures, would have favored transfer of liquid-phase sulfide to the gas phase. [ABSTRACT FROM AUTHOR]

Formic and acetic acids are major organic species in cloud water and affect precipitation acidity. In atmospheric models, their losses are limited to chemical oxidation in the gas and aqueous phases and deposition processes. Previous lab studies suggest that these acids can be efficiently biodegraded in water by atmospherically relevant bacteria. However, the importance of biodegradation as a loss process in the atmospheric multiphase system has not been fully assessed. We implemented biodegradation as a sink of formic and acetic acids in a detailed atmospheric multiphase chemistry model. In our model, biodegradation is considered in 0.1 % of cloud droplets according to atmospheric bacteria concentrations of 0.1 cm -3. We predict that up to 20 ppt h -1 formic acid and 5 ppt h -1 acetic acid are biodegraded. This translates into a concentration change of 20 % and 3 % in addition to that caused by chemical losses. Our sensitivity studies suggest that acetic acid is most efficiently biodegraded at pH > 5, whereas biodegradation is least efficient for formic acid under such conditions. This trend can be explained by the fact that formic acid partitions more efficiently into the aqueous phase due to its higher Henry's law constant (KH,eff(HCOOH)=2×105 M atm -1 vs. KH,eff(CH3COOH)=3×104 M atm -1 at pH = 5). Therefore, under such conditions, formic acid evaporates less efficiently from bacteria-free droplets, resulting in less formic acid in the gas phase for dissolution bacteria-containing droplets to replenish biodegraded acid. Our analysis demonstrates that previous estimates of the importance of atmospheric biodegradation were often biased high as they did not correctly account for such uptake limitation in bacteria-containing droplets. The results suggest that, under specific conditions, biological processes can significantly affect atmospheric composition and concentrations in particular volatile, moderately soluble organics. [ABSTRACT FROM AUTHOR]

Previously, we used secondary electrospray ionization-mass spectrometry (SESI-MS) to investigate the diurnal patterns and signal intensities of exhaled (EX) volatile fatty acids (VFA) of dairy cows. The current study aimed to validate the potential of an exhalomics approach for evaluating rumen fermentation. The experiment was conducted in a switchback design, with 3 periods of 9 d each, including 7 d for adaptation and 2 d for sampling. Four rumen-cannulated original Swiss Brown (Braunvieh) cows were randomly assigned to 1 of 2 diet sequences (ABA or BAB): (A) low starch (LS; 6.31% starch on a dry matter basis) and (B) high starch (HS; 16.2% starch on a dry matter basis). Feeding was once per day at 0830 h. Exhalome (with the GreenFeed System), and rumen samples were collected 8 times to represent every 3 h of a day, and EX-VFA and ruminal (RM)-VFA were analyzed using SESI-MS and HPLC, respectively. Furthermore, the VFA concentration in the gas phase (HR-VFA) was predicted based on RM-VFA and Henry's Law (HR) constants. No interactions were identified between the types of diets (HS vs. LS) and the measurement methods on daily average VFA profiles (RM vs. EX or HR vs. EX), suggesting a consistent performance among the methods. Additionally, when the 3-h interval VFA data from HS and LS diets were analyzed separately, no interactions were observed between methods and time of day, indicating that the relative daily pattern of VFA molar proportions was similar regardless of the VFA measurement method used. The results revealed that the levels of acetate sharply increased immediately after feeding, trailed by an increase in the acetate:propionate ratio and a steady increase for propionate (2 h after feeding the HS diet, 4 h for LS), and butyrate. This change was more pronounced for the HS diet than the LS diet. However, there was no overall diet effect on the VFA molar proportions, although the measurement methods affected the molar proportions. Furthermore, we observed a strong positive correlation between the levels of RM and EX acetate for both diets (HS: r = 0.84; LS: r = 0.85), RM and EX propionate (r = 0.74), and RM and EX acetate:propionate ratio (r = 0.80). Both EX-VFA and RM-VFA exhibited similar responses to feeding and dietary treatments, suggesting that EX-VFA could serve as a useful proxy for characterizing RM-VFA molar proportions to evaluate rumen fermentation. Similar relationships were observed between RM-VFA and HR-VFA. In conclusion, this study underscores the potential of exhalomics as a reliable approach for assessing rumen fermentation. Moving forward, research should further explore the depth of exhalomics in ruminant studies to provide a comprehensive insight into rumen fermentation metabolites, especially across diverse dietary conditions. [ABSTRACT FROM AUTHOR]

Reverse entropies are the molecular descriptors that describe the structures of chemical compounds. They are used in isomer discrimination, structure-property relationship, and structure-activity relations. In this study, the QSPR models were designed using the reverse degree-based entropies to predict the physical properties of benzene derivatives. The relationship analyses between the physicochemical properties and the reverse entropies were done by using the curvilinear regression method. A Maple software based algorithm was designed to make the computation of reverse degree-based entropies easy. Analysis was performed using SPSS software. We analyzed that physical properties such as critical pressure, critical temperature, critical volume, Gibb's energy, LogP, molar refractivity, and Henry's law can be estimated by the QSPR model using reverse entropies. All the results were highly positive and significant. [ABSTRACT FROM AUTHOR]

Fugitive methane emissions from the mining industry, particularly so-called ventilation air methane (VAM) emissions, are considered among the largest sources of greenhouse gas (GHG) emissions. VAM emissions not only contribute to the global warming but also pose a significant hazard to mining safety due to the risk of accidental fires and explosions. This research presents a novel approach that investigates the capture of CH4 in a controlled environment using 1-butyl-3-methylimidazolium bis (trifluoromethylsulfonyl) imide [BMIM][TF2N] ionic liquid (IL), which is an environmentally friendly solvent. The experimental and modelling results confirm that CH4 absorption in [BMIM][TF2N], in a packed column, can be a promising technique for capturing CH4 from point sources, particularly the outlet streams of ventilation shafts in underground coal mines, which typically accounts for <1% v/v of the flow. This study assessed the effectiveness of CH4 removal in a packed bed column by testing various factors such as absorption temperature, liquid and gas flow rates, flow pattern, packing size, desorption temperature, and desorption pressure. According to the optimisation results, the following parameters can be used to achieve a CH4 removal efficiency of 23.8%: a gas flow rate of 0.1 L/min, a liquid flow rate of 0.5 L/min, a packing diameter of 6 mm, and absorption and desorption temperatures of 303 K and 403.15 K, respectively. Additionally, the experimental results indicated that ILs could concentrate CH4 in the simulated VAM stream by approximately 4 fold. It is important to note that the efficiency of CH4 removal was determined to be 3.5-fold higher compared to that of N2. Consequently, even though the VAM stream primarily contains N2, the IL used in the same stream shows a notably superior capacity for removing CH4 compared to N2. Furthermore, CH4 absorption with [BMIM][TF2N] is based on physical interactions, leading to reduced energy requirements for regeneration. These findings validate the method's effectiveness in mitigating CH4 emissions within the mining sector and enabling the concentration of VAM through a secure and energy-efficient procedure. [ABSTRACT FROM AUTHOR]

The trend in partial pressure of atmospheric CO2, P(CO2), across the 66 MYr of the Cenozoic requires elucidation and explanation. The Null Hypothesis sets sea surface temperature (SST) as the baseline driver for Cenozoic P(CO2). The crystallization and cooling of flood basalt magmas is proposed to have heated the ocean, producing the Paleocene–Eocene Thermal Maximum (PETM). Heat of fusion and heat capacity were used to calculate flood basalt magmatic Joule heating of the ocean. Each 1 million km3 of oceanic flood basaltic magma liberates ~5.4 × 1024 J, able to heat the global ocean by ~0.97 °C. Henry’s Law for CO2 plus seawater (HS) was calculated using δ18O proxy-estimated Cenozoic SSTs. HS closely parallels Cenozoic SST and predicts the gas solute partition across the sea surface. The fractional change of Henry’s Law constants, Hn−HiHn−H0 is proportional to ΔP(CO2)i, and Hn−HiHn−H0×∆P(CO2)+P(CO2)min, where ΔP(CO2) = P(CO2)max − P(CO2)min, closely reconstructs the proxy estimate of Cenozoic P(CO2) and is most consistent with a 35 °C PETM ocean. Disparities are assigned to carbonate drawdown and organic carbon sedimentation. The Null Hypothesis recovers the glacial/interglacial P(CO2) over the VOSTOK 420 ka ice core record, including the rise to the Holocene. The success of the Null Hypothesis implies that P(CO2) has been a molecular spectator of the Cenozoic climate. A generalizing conclusion is that the notion of atmospheric CO2 as the predominant driver of Cenozoic global surface temperature should be set aside.

The traditional conversion of organic wastes into value-added products encounters bottlenecks such as the use of expensive, toxic solvents and cumbersome post-treatment of the separated products. To overcome these bottlenecks, the in situ air–water interface is employed to convert four waste surfactants into easily separable value-added products upon photoirradiation under ambient conditions. The results show that four representative amphiphiles with different functional groups can be directly transformed into automatically separated hydrocarbons and fluorescent nanoparticles (FNs) in the gas and solid phases respectively. Such an excellent separation performance is attributed to the fact that the Henry's law constant and dipole moment of the products are significantly reduced relative to those of their parents and the unique two-dimensional (2D) interface further accelerates their separation. In particular, the optimal selectivity of olefins is up to 99%, and the fluorescence quantum yield of FNs can reach as high as 44.35%. Combined with theoretical calculations, the referred mechanism and influences of functional groups on the resource transformation pathway and products are revealed in depth. This work provides important theoretical guidance for efficient, green and economical waste-to-resource conversion. [ABSTRACT FROM AUTHOR]

Because of the elevated levels of hydrogen sulfide, the Black Sea has an anoxic environment. Anoxic conditions, which begin 150–200 m below the surface of the ocean, are gradually approaching the surface. To reduce and eliminate this harmful impact, many studies such as solar process, superadiabatic partial oxidation, sulfur-iodine thermochemical water separation, hydrogen sulfide pyrolysis and methane reforming electrocatalytic membrane reactor, and proton electrolyte membrane electrolyzer unit have been carried out to remove hydrogen sulfide in the Black Sea and to obtain hydrogen which is clean energy after removal. After reviewing the available techniques, a vertical inlet and in-situ platform system is suggested. In the first stage, seawater and hydrogen sulfide are separated using Henry's Law, and in the second stage, hydrogen gas and sulfur are separated using membrane filtering. It is anticipated that the hydrogen collected will be sufficient to cover the platform's energy needs. • A high concentration of H 2 S in the Black Sea threatens humans, animals, and plants. • There are several ways to obtain liquid or gaseous H 2 S from the Black Sea. • Energy can be obtained from separating H 2 S into sulfur and hydrogen. • The separation stages can be assisted by Henry's Law and membrane filtration. [ABSTRACT FROM AUTHOR]

Gas species are widely used as natural or artificial tracers to study fluid dynamics in environmental and geological systems. The recently developed gas equilibrium membrane inlet mass spectrometry (GE-MIMS) method is most useful for accurate and autonomous on-site quantification of dissolved gases in aquatic systems. GE-MIMS works by pumping water through a gas equilibrator module containing a gas headspace, which is separated from the water by a gas-permeable membrane. The partial pressures of the gas species in the headspace equilibrate with the gas concentrations in the water according to Henry's Law and are quantified with a mass spectrometer optimized for low gas consumption (miniRUEDI or similar). However, the fragile membrane structures of the commonly used equilibrator modules break down at water pressures ≳3 bar. These modules are therefore not suitable for use in deep geological systems or other environments with high water pressures. To this end, the SysMoG® MD membrane module (Solexperts AG, Switzerland; "SOMM") was developed to withstand water pressures of up to 100 bar. Compared to the conventionally used GE-MIMS equilibrator modules, the mechanically robust construction of the SOMM module entails slow and potentially incomplete gas–water equilibration. We tested the gas equilibration efficiency of the SOMM and developed an adapted protocol that allows correct operation of the SOMM for GE-MIMS analysis at high water pressures. This adapted SOMM GE-MIMS technique exhibits a very low gas consumption from the SOMM to maintain the gas–water equilibrium according to Henry's Law and provides the same analytical accuracy and precision as the conventional GE-MIMS technique. The analytical potential of the adapted SOMM GE-MIMS technique was demonstrated in a high-pressure fluid migration experiment in an underground rock laboratory. The new technique overcomes the pressure limitations of conventional gas equilibrators and thereby opens new opportunities for efficient and autonomous on-site quantification of dissolved gases in high-pressure environments, such as in research and monitoring of underground storage of CO2 and waste deposits or in the exploration of natural resources. [ABSTRACT FROM AUTHOR]

We present an efficient, general-purpose variant of the Widom test particle insertion method for computing chemical potentials of gaseous solutes in fluids or porous solids. The method is implemented in the Monte Carlo molecular simulation engine Cassandra, but receiving phase configurations are independent of this process and may be pre-sampled by other molecular simulation engines such as molecular dynamics codes. Efficiency enhancements present in this method include configurational biasing and accelerated atomic overlap detection. When applied to the estimation of Henry's law constants of atomistic difluoromethane and pentafluoroethane in ionic liquids, the accelerated overlap detection results in a speedup of more than an order of magnitude compared to conventional methods without sacrificing accuracy. We found good agreement between this method and Hamiltonian replica exchange (HREX) for Henry's law constant and absorption isotherm estimation. This embarrassingly parallel method is especially well suited for screening Henry's law constants of many small gases in the same solvents, since a liquid trajectory can be reused for as many solutes as desired. [ABSTRACT FROM AUTHOR]

The solubility of propane (C3H8, component 2) in pure liquid water (H2O, component 1) was determined at a total pressure of about 100 kPa from about T = 278 K to T = 318 K using an analytical method characterized by an imprecision of about ± 0.1% or less. The measurements were made with a Benson-Krause-type apparatus at roughly 5 K intervals. From the experimental results, Henry's law constants h 2 , 1 T , P σ , 1 , also known as Henry fugacities, at the vapor pressure P σ , 1 T of water, as well as the Ostwald coefficient L 2 , 1 ∞ T , P σ , 1 at infinite dilution are rigorously obtained. The temperature dependence is accounted for by a three-constant Benson-Krause equation, i.e., by fitting ln h 2 , 1 T , P σ , 1 / kPa to a power series in 1/T. Subsequently, the partial molar enthalpy changes on solution Δ H 2 ∞ of propane in water, and the partial molar heat capacity changes on solution Δ C P , 2 ∞ , are reported (van 't Hoff analysis) and compared with calorimetrically determined quantities: agreement is highly satisfactory. We believe that our new values for the Henry fugacity and the Ostwald coefficient of propane dissolved in liquid water are the most reliable ones to date. [ABSTRACT FROM AUTHOR]

To investigate the air‐sea gas exchange and its potential influence on the regional fate of polycyclic aromatic hydrocarbons (PAHs) in the East China Marginal Seas (ECMS), which consist of the East China Sea (ECS) and Yellow Sea (YS), we collected air and surface seawater samples of this area in the summer 2018 and winter 2019, respectively. Generally, PAHs underwent a strong volatilization process in the ECMS in both summer and winter. Good correlations between wind speed and the magnitude of air‐sea gas exchange were found for low molecular weight PAHs, suggesting the rate of their air‐sea gas exchange was influenced by the static stability of overlying atmosphere. However, such an influence for high molecular weight PAHs was constrained by their low Henry's law constant. Dissolved concentration of PAHs in surface seawater was another key factor regulating their air‐sea gas exchange, which not only influenced the rate of air‐sea gas exchange but also was involved in the exchange direction. Higher air‐sea gas exchange fluxes of PAHs in winter were attributed to their increasing dissolved concentrations in seawater during this season. A mass conservation analysis revealed a huge volatilization loss of PAHs from seawater to atmosphere, suggesting air‐sea gas exchange might be a key process to modulate the distribution and occurrence of PAHs in the ECS and YS. Such a loss of PAHs in seawater might be compensated by the sediment resuspension, which implied that the sedimentary deposit could serve as a secondary source of PAHs in seawater and overlying atmosphere. Plain Language Summary: Polycyclic aromatic hydrocarbons (PAHs) are ubiquitous semi‐volatile organic compounds that pose a substantial threat to human health and ecological safety due to their carcinogenicity, teratogenicity, and bioaccumulation. Air‐sea gas exchange is a critical mass transfer process influencing the occurrence and distribution of polycyclic aromatic hydrocarbons (PAHs) in marginal seas. We found that the air‐sea gas exchange of PAHs was mainly controlled by their dissolved concentrations in seawater and the wind speed in the East China Marginal Seas (ECMS). Seasonal variation of air‐sea gas exchange of PAHs was observed, especially in the Yellow Sea (YS). Influenced by a greater PAH input from Northern China and the ECMS cross‐shelf circulation system, the volatilization fluxes of PAHs in the YS were higher in winter, despite of lower temperature. Besides, resuspension of PAHs from sediments contributed to the dissolved PAHs in seawater, which compensated the massive loss of PAHs from seawater triggered by air‐sea gas exchange. Our study highlights the significant influence of air‐sea gas exchange and the role of sediment resuspension on the regional fate of PAHs in this area. Key Points: Air‐sea gas exchange of PAHs is mainly controlled by dissolved concentrations in seawater and wind speedAir‐sea gas exchange triggers a massive loss of PAHs from seawater in the East China Marginal SeasDissolved PAHs from sediment resuspension are a potential source of PAH volatilization at air‐sea interface [ABSTRACT FROM AUTHOR]

Plasma discharges are traditionally associated with a gaseous phase; however, discharges can be generated in all phases. For liquids with a charge relaxation time shorter or in the same order of the plasma characteristic time, such as tap water, the liquid behaves as a conductor, and the EHD flow induced in the gas phase dominates the flow in the liquid phase. The Perspective by Vanraes and Bogaerts[9] focuses on that same plasma-liquid interface but emphasizes the gas phase processes rather than liquid-phase processes. Yang I et al i .[25] found correlations between self-organized anode layers at the plasma-liquid interface and the plasma-induced flow field. [Extracted from the article]

A remote atmospheric pressure plasma source with He/O 2 gas mixture, a so-called COST-Jet, is used for the treatment of aqueous phenol solutions. Phenol consumption and the formation of phenol oxidation products (catechol, hydroquinone, resorcinol, and pyrogallol) are measured with high-performance liquid chromatography/UV-VIS and direct-infusion high-resolution mass spectrometry. The variation of O 2 admixture and phenol concentrations in combination with 2D axisymmetric modeling of species transport and reaction kinetics both in the gas and liquid phase allow us to obtain more information about atomic oxygen reactions at and transport across the liquid surface. The results show that most of the atomic oxygen reactions with phenol take place at the liquid surface, mainly due to the low value of Henry's law solubility constant of atomic oxygen and the surfactant character of phenol molecules. This study indicates that other atomic oxygen reactions, e.g., the reaction with Cl − anions in phosphate-buffered saline or in saline solution to form ClO − , also take place predominantly at the surface of the liquid. The knowledge provided by this work has important implications for further development of plasma–liquid treatments involving atomic oxygen as a reactant. [ABSTRACT FROM AUTHOR]

Atmospheric formic acid is severely underpredicted by models. A recent study proposed that this discrepancy can be resolved by abundant formic acid production from the reaction (1) between hydroxyl radical and methanediol derived from in-cloud formaldehyde processing and provided a chamber-experiment-derived rate constant, k1 = 7.5 × 10-12 cm³ s-1. High-level accuracy coupled cluster calculations in combination with E,J-resolved two-dimensional master equation analyses yield k1 = (2.4 ± 0.5) × 10-12 cm3 s-1 for relevant atmospheric conditions (T = 260-310 K and P = 0-1 atm). We attribute this significant discrepancy to HCOOH formation from other molecules in the chamber experiments. More importantly, we show that reversible aqueous processes result indirectly in the equilibration on a 10 min. time scale of the gas-phase reaction HCHO + H2O - HOCH2OH (2) with a HOCH2OH to HCHO ratio of only ca. 2%. Although HOCH2OH outgassing upon cloud evaporation typically increases this ratio by a factor of 1.5-5, as determined by numerical simulations, its in-cloud reprocessing is shown using a global model to strongly limit the gas-phase sink and the resulting production of formic acid. Based on the combined findings in this work, we derive a range of 1.2-8.5 Tg/y for the global HCOOH production from cloud-derived HOCH2OH reacting with OH. The best estimate, 3.3 Tg/y, is about 30 times less than recently reported. The theoretical equilibrium constant Keq (2) determined in this work also allows us to estimate the Henry's law constant of methanediol (8.1 × 105 M atm-1 at 280 K). [ABSTRACT FROM AUTHOR]

Formic and acetic acids are major organic species in cloud water and affect precipitation acidity. In current atmospheric models, their losses are limited to chemical oxidation in the gas and aqueous phases and deposition processes. Previous lab studies suggest that these acids can be efficiently biodegraded in water by atmospherically relevant bacteria. However, the importance of biodegradation as a loss process in the atmospheric multiphase system has not been fully assessed. We implemented biodegradation as an additional sink of formic and acetic acids in a detailed atmospheric multiphase chemistry model. In our model, biodegradation is considered in a small subset of cloud droplets according to atmospheric bacteria concentrations of 0.1 cm−3. We predict that up to 20 ppt h−1 formic acid and 5 ppt h−1 acetic acid are biodegraded, affecting the total change of acid concentrations by 20 % and 3 %, respectively. Our model sensitivity studies suggest that acetic acid is most efficiently biodegraded at high cloud water pH (> 5) whereas biodegradation is least efficient for formic acid under such conditions. This trend is explained by the higher solubility of formic acid (high effective Henry's law constant) that results in less evaporation from bacteria-free and subsequent uptake into bacteria-containing droplets. Our analysis demonstrates that previous estimates of the importance of atmospheric biodegradation were often biased high as they did not correctly account for such diffusion limitation of phase transfer processes between droplets. The results suggest that under specific conditions, biological processes can significantly affect atmospheric composition and concentrations in particular of volatile, moderately soluble organics. [ABSTRACT FROM AUTHOR]

Icing is a complex phase change process that is widespread in nature and industry and may have a number of negative effects. During the freezing of water into ice, air bubbles are often trapped in ice and affect the physical properties of the ice. To control the icing process, it is necessary to study these air bubbles in ice. Here, an experimental setup is built to study the growth and distribution characteristics of trapped air bubbles. The results show that the critical freezing rates for the transitions from the egg-shaped bubble region to the egg-/needle-shaped bubble region and from the egg-/needle-shaped bubble region to needle-shaped region are 22.45 ± 3.24 and 12.64 ± 1.65 μm/s, respectively. A mathematical model that can predict bubble growth is obtained by coupling the gas diffusion equation, Henry's law, and the Young–Laplace equation. The model shows that both the maximum width of the bubble and the distance between adjacent bubbles mainly depend on the freezing rate and are proportional to the inverse of the second power of the freezing rate, meaning that the maximum width and the distance gradually increase as the freezing rate decreases. These results contribute to a better understanding of icing mechanisms and inform the optimization of anti-icing and deicing methods. [ABSTRACT FROM AUTHOR]

At ambient pressure, MgO crystallizes in the rock salt (B1) structure, whereas ZnO crystallizes in the wurtzite structure (B4). The asymmetric miscibility gap between these two structures in the MgO–ZnO binary system narrows with increasing pressure, terminating at the wurtzite-to-rock-salt phase transition in pure ZnO, which occurs at approximately 5 GPa at 1000 ∘ C. Despite their essential simplicity, the pressure–temperature–composition (P – T – X) relations in the MgO–ZnO binary system have been sparsely studied experimentally, with disparate results that are inconsistent with available thermodynamic data. Here we report the experimental determination of the P – T – X relations of the miscibility gap from 940 to 1500 ∘ C and 0 to 3.5 GPa, which we combine with calorimetric and equation-of-state data from the literature and on the transition in endmember ZnO, to build a thermodynamic model that resolves many of the inconsistencies. The model treats the rock salt phase as an ideal solution (no excess Gibbs free energy of mixing), while in the wurtzite phase the MgO component follows Henry's law and the ZnO component Raoult's law in the range of compositions accessed experimentally. However, there is an inconsistency between the partial molar volume of wurtzite-structured MgO deduced from this model and that inferred from lattice parameter measurements by X-ray diffraction in the quenched samples. This discrepancy may be caused by unquenchable disordering of some significant fraction of the substituting Mg 2+ into normally vacant octahedral interstices of the wurtzite structure. [ABSTRACT FROM AUTHOR]

In this paper, we investigated the behaviors of bubbles entrained in a film coating during spray coating. Air bubbles that remain in a film coating after diluent evaporation cause coating defects called bubbling defects, including fish-eye and crater defects. In this study, the visualization of a film coating revealed that smaller bubbles in the film shrank slowly and disappeared, while larger bubbles remained. These remaining bubbles grew during the heating process for the drying of the film coating. The shrinking phenomenon was explained using bubble dynamics based on the Young–Laplace equation of a bubble's inner pressure and Henry's law for bubble gas dissolution into the film coating. This shrinking model is often used in studies on microbubble dynamics. The results suggested the importance of avoiding the entrainment of large bubbles during the spraying process and enhancing the release of air bubbles from the film coating's surface through the appropriate usage of defoaming agents. [ABSTRACT FROM AUTHOR]

A series of nitrile imidazolium–based ionic liquids (ILs) incorporating benzyl ([C2CN Bzim]), hydroxyl ([C2CN Heim]), and allyl ([C2CN Ayim]) groups with the cation and dioctylsulfosuccinate ([DOSS]) anion were prepared and characterized using 1H, 13C NMR, and elemental analysis, and the impurities such as moisture and halide content were determined. The CO2 solubility in the prepared ILs was measured using a gravimetric measurement technique at T = 25 to 70 °C and pressures P = 1 to 20 bar. Henry's law constant and the thermodynamic properties of solvation (enthalpy (ΔH0), entropy (ΔS0), and Gibbs free energy (ΔG0)) were calculated from the experimental solubility data. The effect of the aforementioned functional groups on the CO2 solubility was discussed. [ABSTRACT FROM AUTHOR]

Data on Henry's law constants make it possible to systematize geochemical conditions affecting atmosphere status and consequently triggering climate changes. The constants of Henry's law are desired for assessing the processes related to atmospheric contaminations caused by pollutants. The most important are those that are capable of long-term movements over long distances. This ability is closely related to the values of Henry's law constants. Chemical changes in gaseous mixtures affect the fate of atmospheric pollutants and ecology, climate, and human health. Since the number of organic compounds present in the atmosphere is extremely large, it is desirable to develop models suitable for predictions for the large pool of organic molecules that may be present in the atmosphere. Here, we report the development of such a model for Henry's law constants predictions of 29,439 compounds using the CORAL software (2023). The statistical quality of the model is characterized by the value of the coefficient of determination for the training and validation sets of about 0.81 (on average). [ABSTRACT FROM AUTHOR]

Polyethylene (PE) is widely used as a gas-sealing material in packing films and gas transport pipes. A technique for evaluating the permeability of water-insoluble gases has recently been developed. This technique is a volumetric analysis that is used to calculate the gas permeability by measuring the gas uptake and diffusivity. With this technique, we investigated the permeability of pure gases, such as H2, He, N2, O2 and Ar, enriched under high pressure up to 9 MPa in low-density polyethylene (LDPE), ultrahigh molecular weight polyethylene (UHMWPE) and high-density polyethylene (HDPE). The gas uptake showed a linear pressure-dependent behavior that followed Henry's law, and the diffusivity was independent of the pressure. Furthermore, the logarithmic diffusivity values of the five gases linearly decreased as their molecular kinetic diameters increased. The logarithmic solubility values linearly increased as the critical temperatures of the gases increased. The calculated permeability results were correlated with the volume fraction of the amorphous phase and the fractional free volume. This result newly showed that the amorphous phase was directly correlated to the fractional free volume. [ABSTRACT FROM AUTHOR]