Article
Chemistry, Medicinal
Yunsie Chung, Florence H. Vermeire, Haoyang Wu, Pierre J. Walker, Michael H. Abraham, William H. Green
Summary: We present a group contribution method (SoluteGC) and a machine learning model (SoluteML) for predicting solute parameters, as well as a machine learning model (DirectML) for predicting solvation free energy and enthalpy at 298 K. The DirectML model outperforms the other two models in terms of accuracy and can provide comparable results to advanced quantum chemistry methods. However, all three models are useful for different purposes and when combined, they can provide even more accurate predictions. Our compiled databases and prediction models are made publicly accessible through various tools and software packages.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2022)
Article
Engineering, Chemical
Denise Cardoso, Agnes Narcy, Stephane Durosoy, Claire Bordes, Yves Chevalier
Summary: This study investigates the dissolution kinetics of zinc oxide powders used as feed additives, and finds that density, agglomerate size, and specific surface area are important factors affecting the dissolution process. Based on different specific surface areas, coarse particles and fine aggregated particles dissolve in different ways.
Article
Chemistry, Physical
Mingmin Cao, Chengle Han, Shuting Wang, Juan Yu, Xueli Zhou, Fang Yang, Yuhuan Chen
Summary: In this study, the density and viscosity of aqueous poly(ethylene imine) (PEI1800/10000) systems with and without CO2 were measured. The PEI concentrations ranged from 5% to 30% at temperatures from 293.15K to 333.15K and pressure of 0.1 MPa. The results showed that both the density and viscosity increased with higher PEI concentration and CO2 loading. Higher molecular weight samples also exhibited higher density and viscosity, leading to larger activation energy and lower CO2 diffusion coefficient. The experimental results were discussed in terms of intermolecular interactions, which were further confirmed by reaction mechanism and FT-IR spectra.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Multidisciplinary Sciences
Huajun Tian, Zhao Li, Guangxia Feng, Zhenzhong Yang, David Fox, Maoyu Wang, Hua Zhou, Lei Zhai, Akihiro Kushima, Yingge Du, Zhenxing Feng, Xiaonan Shan, Yang Yang
Summary: This study proposes a universal strategy to overcome metal anode instability issues in aqueous batteries by designing alloyed materials, using Zn-M alloys as model systems. The results show that Zn-Mn alloy anodes can achieve stability over thousands of cycles even under harsh electrochemical conditions, setting a new milestone for developing durable electrodes for aqueous batteries and beyond.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Jingying Duan, Luofu Min, Ting Yang, Mingming Chen, Chengyang Wang
Summary: Aqueous Zn-based batteries (AZBs) have attracted attention for their safety, cost-effectiveness, and environmental friendliness. This study focuses on solving the issue of Zn dendrite formation and improving the electrochemical stability of the batteries. By adjusting the composition of the electrolyte solvent, specifically using ethanol (EA), the uniform deposition of zinc is promoted, inhibiting the growth of Zn dendrites. Furthermore, a mixed electrolyte solvent (H2O/EA) improves the overall electrochemical performance of the Zn/KZnHCF battery.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Physical
Silvia Cortes, Xavier Subirats, Marti Roses
Summary: The Abraham linear free energy relationship model was used to characterize a HILIC silica column with acetonitrile/water and methanol/water mobile phases. The results showed that solute volume and hydrogen bond basicity were the main factors affecting retention, while solute hydrogen bond acidity, dipolarity and polarizability had little effect. The formation of a cavity was easier in acetonitrile-rich mobile phases, leading to a decrease in retention with an increase in solute volume. On the other hand, solute hydrogen bond acidity was stronger in the aqueous stationary phase, resulting in an increase in retention with an increase in solute hydrogen bond basicity. The results for methanol/water mobile phases were similar, with the addition of solute hydrogen bond acidity as a significant factor.
JOURNAL OF SOLUTION CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Eiichi Yamamoto, Noriko Tominaga, Hitomi Kan-No, Daisuke Ando, Tamaki Miyazaki, Ken-Ichi Izutsu
Summary: Drug sorption on laboratory materials can affect the performance of analytical methods and lead to unreliable data. By using a linear free energy relationship (LFER) model with Abraham solvation parameters, drug sorption can be characterized and evaluated to prevent it. The physicochemical properties of drugs, rather than the materials used, play a key role in sorption, and additives like organic solvents can alter the rate of drug sorption. Equations have been developed to assess drug sorption extent on glass and polypropylene, and the LFER model is valuable for studying sorption properties in drug discovery research and other biochemical fields.
PHARMACEUTICAL RESEARCH
(2021)
Article
Chemistry, Multidisciplinary
Simge Uzun, Marion Schelling, Kanit Hantanasirisakul, Tyler S. Mathis, Ron Askeland, Genevieve Dion, Yury Gogotsi
Summary: This study demonstrates a general approach for formulating conductive inkjet printable, additive-free aqueous Ti3C2Tx MXene inks for direct printing on various substrates. The printed electrical conduits and microsupercapacitors show promising performance on textile and paper substrates, surpassing reported alternatives. The research contributes towards enhancing the functional capacity of conductive inks and simplifying the fabrication of wearable textile-based electronics.
Article
Chemistry, Multidisciplinary
Zhenyao Han, Hiromi Kurokawa, Hirofumi Matsui, Chunlin He, Kaituo Wang, Yuezou Wei, Gjergj Dodbiba, Akira Otsuki, Toyohisa Fujita
Summary: In this study, stable hydrogen and carbon dioxide nanobubbles were produced in ethanol aqueous solution using the high-speed agitation method. The nanobubbles exhibited high negative zeta potential in alkaline conditions and collapsed to produce free radicals in acidic conditions.
Article
Pharmacology & Pharmacy
Xiangli Liu, William E. Acree, Michael H. Abraham
Summary: Abraham model solute descriptors have been determined for various substances based on published partition coefficients, molar solubilities, and gas chromatographic retention indices. These descriptors, combined with previously published correlations, are used to predict important physicochemical and biological properties.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2022)
Article
Engineering, Environmental
Paula A. Cardenas-Hernandez, Kevin Hickey, Dominic M. Di Toro, Herbert E. Allen, Richard F. Carbonaro, Pei C. Chiu
Summary: This study measured the rate constants for the reduction of structurally diverse munition compounds (MCs) by iron minerals and found that a linear free energy relationship (LFER) can successfully describe the reduction rates of all classes of MCs. This suggests that these structurally diverse compounds are reduced by iron minerals through a common mechanism. The results of this study have implications for predicting the reduction rates of various compounds using the LFER model.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Article
Engineering, Environmental
Jong -Won Choi, Chul-Woong Cho, Yeoung-Sang Yun
Summary: This research demonstrated that water-soluble organic acids can be used as green leachants for extracting strategic metals from spent lithium-ion batteries, and developed a model based on linear free energy relationships to predict leaching efficiency. By considering both toxicity and leaching efficiency, citric acid was selected as a green and efficient leachant, with the additional use of glucose and microwave treatment improving leaching performance further.
JOURNAL OF HAZARDOUS MATERIALS
(2022)
Article
Chemistry, Physical
Francesco Sessa, Martina Olsson, Fredrik Soderberg, Fang Wang, Martin Rahm
Summary: The quantum mechanically calculable Q descriptor is confirmed to be a powerful tool for quantifying chemical reactivity in complex molecules, with strong correlation to experimental field effects and Hammett parameters. Models for predicting substituent effects are presented and applied, allowing fast estimation and medium-throughput screening of molecules. An experimental dataset is proposed as a benchmark for aiding the development and comparison of electronic structure analyses, specifically in chemical bonding analysis of larger molecules.
Article
Nanoscience & Nanotechnology
Yufang He, Mengyun Zhang, Aiping Wang, Bo Zhang, Hiep Pham, Qiao Hu, Li Sheng, Hong Xu, Li Wang, Jonghyun Park, Xiangming He
Summary: This study reveals the impact of lithiophilic sites of lithium-alloy on the Li plating process through first principles calculations. The results show that the lithiophilic sites affect the adsorption, reduction, and diffusion of lithium, leading to different deposition mechanisms on different surfaces. It suggests that decorating 3D lithium-alloy substrates with multilithiophilic sites can prevent dendrite formation by guiding uniform lithium deposition.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Nanoscience & Nanotechnology
Yufang He, Mengyun Zhang, Aiping Wang, Bo Zhang, Hiep Pham, Qiao Hu, Li Sheng, Hong Xu, Li Wang, Jonghyun Park, Xiangming He
Summary: This study reveals the impact of lithiophilic sites of lithium-alloy on the lithium plating process using first-principles calculations. The lithium deposition mechanisms on the lithium metal and Li22Sn5 surface are different due to the presence of lithiophilic sites. The study provides a fundamental understanding of the influence of lithiophilic sites on the lithium plating process and suggests that designing 3D lithium-alloy substrates with multilithiophilic sites can prevent dendrite formation.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Thermodynamics
Haolei Yang, Xiaoqiang Bian, Lianguo Wang
Summary: A new association model, CPA-MHV1, combining the SRK equation of state with the CPA equation based on Michelsen's improved Huron-Vidal mixing rule, is developed. The model is used to investigate the vapor-liquid equilibrium of binary mixtures involving CH4, CO2, and H2O, as well as ternary mixtures containing NaCl. The results show that considering the solvation between CO2 and H2O yields the best performance, while CH4 with a pseudo-association scheme has the highest comprehensive prediction performance.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Vikas K. Sinha, Atanu K. Metya, Chandan K. Das
Summary: In this study, the solid-liquid coexistence curve for water was developed using coarse-grained mW and machine-learned ML-BOP water models. The ML-BOP model exhibited lower densities, a broader density-temperature hysteresis loop, and higher free energy compared to the mW model. The pressure dependence fusion curve for both models aligned with previous literature. This analysis demonstrates that the free energy method accurately captures the solid-liquid transformation and the thermodynamic melting point of water.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Curtis Hays Whitson
Summary: This article tells the story of an extraordinary individual who made numerous and valued contributions, portrayed through a few images and short stories.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Joe Hajjar, Sabine Enders
Summary: A generalized theoretical framework is introduced for multicomponent reactive nonuniform systems, combining the modified and generalized Cahn-Hilliard equation with a chemical kinetics model. The framework allows for the modelling and investigation of the combined reaction and diffusion in reactive liquid-liquid systems. It is found that for reacting mixtures with much smaller reaction rates than diffusion rates, the mixture will remain in phase equilibrium upon reaction and the interfacial chemical reaction will not affect the overall system dynamics, which are only influenced by the kinetics of the bulk phases.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Keycianne da Cruz Silva, Leticia Daniela de Souza, Vinicius Azevedo Gomes, Leandro Rodrigues de Lemos
Summary: Phase diagrams of four aqueous two-phase systems were determined experimentally, and conclusions were drawn regarding the effect of temperature on system enthalpy change and the influence of macromolecules on phase separation.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Yuanqing Wu, Shuyu Sun
Summary: The sparse-grid guided PINN training method improves the accuracy of the PINN surrogate model by rearranging collocation points and reduces the training time complexity. Experimental results demonstrate its clear advantages in terms of convergence, stability, and accuracy.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Peter Englezos
Summary: This article discusses the research progress and challenges in the field of canonical clathrate or gas hydrate phase equilibria, as well as the application of computational methods and models. It also explores the potential of machine learning techniques in hydrate and thermodynamic calculations.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Ying-Chieh Hung, Shao-Wei Su, Jia-Wei Yan, Gui-Bing Hong
Summary: In this study, VLE data for five binary systems were measured and successfully correlated using models. The predictive models were used to predict the binary VLE phase diagram and explain the mechanism of separation efficiency. The strength of electrostatic interactions and temperature-dependent separation behavior were determined through the analysis of molecular surface charge distribution.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Matevz Turk, Tomaz Urbic
Summary: By molecular dynamics and Monte Carlo simulations, this study determined the regions and hierarchy of anomalies in a purely repulsive core-softened system. It was found that in two dimensional systems, a size of 100 particles is sufficient for obtaining accurate details.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Adnan Jaradat, Rakan Al-Salman, Abdalla Obeidat
Summary: The vapor-liquid equilibrium of six primary alcohols were studied using molecular dynamics simulations and compared with experimental results. The study found that neglecting the Lennard-Jones interaction significantly reduced the critical temperature values and determining the critical temperature using surface tension gave more accurate results. The TraPPE-UA potential field showed good accuracy in predicting the critical temperature.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Michele Valsecchi, Amparo Galindo, George Jackson
Summary: The thermodynamic properties of aqueous mixtures of polyethylene glycol (PEG) are described using the SAFT-gamma Mie group-contribution equation of state. The model successfully predicts the miscibility gaps in a temperature range and shows good agreement with experimental results.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Roman Tomaschitz
Summary: Analytic closed-form expressions for the liquid and vapor saturation densities defining the coexistence curve are obtained. The coexistence curves of nitrogen, ethene, and sulfur hexafluoride are derived using high-precision data, and the critical power-law scaling of the order parameter and coexistence-curve diameter is examined. The Log-Log slopes of various quantities are used to determine the ideal power-law scaling regime and illustrate the slope evolution in the subcritical regime.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Nivaar Brijmohan, Kuveneshan Moodley, Caleb Narasigadu
Summary: An artificial neural network-based QSPR model was developed to estimate binary interaction parameters for the temperature-dependant form of the NRTL model. This model serves as a supplement to overcome limitations of group contribution methods in solvent screening and has been proven to be effective in improving the robustness of the screening process.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Marco Campestrini, Paolo Stringari, Salem Hoceini
Summary: In this paper, the solubility of benzene in different phases of methane was predicted using the GERG-2008 equation of state and the Gibbs free energy equation. The obtained results were in good agreement with experimental data and emphasized the significance of accurately representing the density of the fluid phase for predicting the solubility of solids in fluids.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Nefeli Novak, Georgios M. Kontogeorgis, Marcelo Castier, Ioannis G. Economou
Summary: This paper discusses theoretical considerations on electrolyte thermodynamic models for single and mixed solvent solutions. The authors find that there is no consensus among researchers on many fundamental issues in this field. They point out the need to convert electrolyte terms to the framework of the physical model and emphasize the importance of the Born term for liquid-liquid equilibrium calculations.
FLUID PHASE EQUILIBRIA
(2024)