Article
Thermodynamics
Qiang Yan, Xia Chen, Chuanyou Xiao, Xiaoxue Ma, Dawei Fang, Jie Wei
Summary: Two types of ionic liquids were synthesized and characterized in this study, and their vaporization enthalpy, heat capacity difference, polarity, and molar surface Gibbs free energy were experimentally determined. The traditional Eotvos equation was improved to accurately predict the surface tension of the ILs based on the calculated parameters.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2022)
Article
Biochemistry & Molecular Biology
Sergey P. Verevkin, Dzmitry H. Zaitsau, Ralf Ludwig
Summary: In this study, we measured the enthalpies of vaporisation for a set of molecular and ionic liquids using modern techniques for vapour pressure measurements. We were able to avoid the decomposition problem at high temperatures by using the quartz crystal microbalance, thermogravimetric analysis, and gas chromatographic methods. By applying group contribution methods for molecular liquids and the centerpiece method for ionic liquids, we were able to analyse the enthalpies of vaporisation and understand different types of molecular interaction in the liquid phase.
Article
Physics, Multidisciplinary
Alois Wuerger
Summary: The huge Seebeck coefficients observed recently for ionic conductors are shown to arise from a ratchet effect where activated jumps between neighbor sites are rectified by a temperature gradient, thus driving mobile ions toward the cold. For complex systems with mobile molecules like water or polyethylene glycol, there is an even more efficient diffusiophoretic transport mechanism, proportional to the thermally induced concentration gradient of the molecular component. Without free parameters, the model describes experiments on the ionic liquid EMIM-TFSI and hydrated NaPSS, and qualitatively accounts for polymer electrolyte membranes with Seebeck coefficients of hundreds of k(B)/e.
PHYSICAL REVIEW LETTERS
(2021)
Article
Chemistry, Physical
Alexander G. Davydov, Nickolai K. Tkachev
Summary: This study analyzes the heat capacities of molten alkali halides based on thermodynamic perturbation theory (TPT) and describes their changes depending on ionic radii and polarizabilities. The research shows that the heat capacity increases as an even function with a minimum when there is a mismatch in the cation and anion radii, and the heat capacity is significantly increased by charge-induced dipole interactions.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Thermodynamics
Zhengqing Li, Shengsheng Yang, Xiaojun Wang
Summary: Heat leakage is an important parameter to evaluate the thermal insulation performance in cryogenic vessels. By analyzing and correcting the heat leakage test results, the thermal insulation performance can be accurately reflected.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2022)
Article
Chemistry, Multidisciplinary
Mahach N. Magomedov
Summary: Based on calculations, the correlation between the activation process parameters and the ordering or disordering of the crystal in gold under different temperatures and pressures is studied.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Chemistry, Physical
Morten Hammer, Gernot Bauer, Rolf Stierle, Joachim Gross, Oivind Wilhelmsen
Summary: We propose a classical density functional theory (DFT) based on a third-order thermodynamic perturbation theory of Feynman-Hibbs-corrected Mie potentials for studying the interfacial properties of fluid mixtures influenced by quantum effects. The DFT accurately predicts the radial distribution function of pure components and mixtures, and the surface tensions of different fluids with good accuracy at temperatures above 20 K. However, below 20 K, the accuracy decreases due to limitations of the Feynman-Hibbs-corrected Mie potentials. The DFT can be used for studying confined fluids and evaluating porous materials for hydrogen storage and transport.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Tao Yang, Jun Shen, Chenyang Zhu, Jiangtao Wu
Summary: This study investigated the liquid-vapor interface behavior of higher alkanes and alcohols using molecular dynamics simulation. The results provided valuable information on the properties and structural characteristics of the vapor-liquid interfaces. The simulations were in good agreement with experimental measurements and other simulated results, confirming their accuracy and reliability.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Mikhail Yagofarov, Andrey A. Sokolov, Boris N. Solomonov
Summary: This study investigates the relationship between the isochoric heat capacities of liquid and ideal gas phase organic non-electrolytes and their vaporization enthalpy at 298.15 K. The findings suggest that the difference of isobaric and isochoric heat capacities of liquid aromatic compounds is constant within a certain range and does not depend on the vaporization enthalpy. There is a direct proportionality between isochoric heat capacity change and the vaporization enthalpy for 84 compounds, indicating a strong correlation between the two.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Joshua A. Rackers, Roseane R. Silva, Zhi Wang, Jay W. Ponder
Summary: A new empirical potential, the HIPPO force field, has been developed for efficient molecular dynamics simulation of water, balancing a wide range of water properties across different conditions. This model explicitly correlates water structure, dynamics, and thermodynamics with ab initio energy decomposition, offering comparable accuracy to previous polarizable atomic multipole force fields. The HIPPO water model can serve as a cornerstone for developing similarly detailed physics-based models for other molecular species.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Polymer Science
Guanchun Rui, Elshad Allahyarov, John J. Thomas, Philip L. Taylor, Lei Zhu
Summary: A new theoretical approach was developed to determine the dipole characteristics of PVDF using broadband dielectric spectroscopy, revealing an increase in active dipole concentration and mobility as temperature increased. This led to higher permittivity and piezoelectric performance in both unpoled and poled PVDF.
Article
Electrochemistry
Mazharul Haque, Iqbaal Abdurrokhman, Alexander Idstrom, Qi Li, Azega Rajaras, Anna Martinelli, Lars Evenas, Per Lundgren, Peter Enoksson
Summary: In this study, an ionic thermoelectric system based on the thermocapacitive effect is developed, which does not require a fixed temperature gradient. The system demonstrates high voltage output and the ability to convert low-grade thermal energy into stored electricity.
ELECTROCHIMICA ACTA
(2022)
Article
Chemistry, Physical
Jiahuan Tong, Baoliang Peng, Georgios M. Kontogeorgis, Xiaodong Liang
Summary: Molecular simulations and theories were used to study electrolyte solutions. The simulations predicted properties like density, self-diffusion coefficients, and molar conductivity of aqueous sodium chloride solutions. The analysis of radial distribution functions provided information on solvation radii and coordination numbers of ions, which remained practically unchanged with respect to concentration. The predictions made using molecular theories for solvation Gibbs energy, static relative permittivity, mean ionic activity coefficients, and molar conductivity showed good agreement with deviations of 1.1% and 1.4%, respectively, up to 6 mol/kg H2O.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Crystallography
Kamala Rajagopal, Balasubramanian Ramasamy
Summary: In this study, a modified Redlich-Kwong equation of state (m-RK EoS) with four parameters is used to determine the vapor-liquid equilibrium pressure of rubidium over a temperature range of 700 K to 2017 K. The obtained values are consistent with literature values. Correlations for the temperature-dependence of rubidium vapor pressure are obtained through least square analysis based on the obtained data. It is also found that the curvature of the reduced vapor pressure curve for rubidium has a maximum at 1208.80 K. The vaporization enthalpy of rubidium is determined from the proposed correlation and has reasonable accuracy within the temperature range of 700 K to 1400 K.
Review
Biochemistry & Molecular Biology
Aleksandra M. Kusova, Aleksandr E. Sitnitsky, Vladimir N. Uversky, Yuriy F. Zuev
Summary: This review article analyzes the effects of protein-protein interactions (PPI) using a phenomenological approach. The study reveals the dominance of intermolecular repulsion at low ionic strength and the screening of protein charges at higher ionic strength. The change in van der Waals potential also reflects the propensity of different proteins towards specific types of interactions.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Multidisciplinary
Sudipta Kumar Sinha, Mohit Mehta, Sandeep Patel
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2017)
Review
Biochemistry & Molecular Biology
Timothy R. Lucas, Brad A. Bauer, Sandeep Patel
BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES
(2012)
Article
Chemistry, Physical
Brad A. Bauer, Timothy R. Lucas, David J. Meninger, Sandeep Patel
CHEMICAL PHYSICS LETTERS
(2011)
Article
Chemistry, Physical
Brad A. Bauer, Shuching Ou, Sandeep Patel
CHEMICAL PHYSICS LETTERS
(2012)
Article
Computer Science, Interdisciplinary Applications
Michela Taufer, Narayan Ganesan, Sandeep Patel
COMPUTING IN SCIENCE & ENGINEERING
(2013)
Article
Chemistry, Multidisciplinary
Brad A. Bauer, Joseph E. Davis, Michela Taufer, Sandeep Patel
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2011)
Article
Chemistry, Multidisciplinary
Narayan Ganesan, Brad A. Bauer, Timothy R. Lucas, Sandeep Patel, Michela Taufer
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2011)
Article
Chemistry, Multidisciplinary
Timothy R. Lucas, Brad A. Bauer, Joseph E. Davis, Sandeep Patel
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2012)
Article
Chemistry, Multidisciplinary
Yang Zhong, Brad A. Bauer, Sandeep Patel
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2011)
Article
Biochemical Research Methods
Brad A. Bauer, Yang Zhong, David J. Meninger, Joseph E. Davis, Sandeep Patel
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2011)
Article
Chemistry, Physical
Brad A. Bauer, Sandeep Patel
JOURNAL OF PHYSICAL CHEMISTRY B
(2010)
Article
Chemistry, Physical
Shuching Ou, Sandeep Patel, Brad A. Bauer
JOURNAL OF PHYSICAL CHEMISTRY B
(2012)
Article
Chemistry, Physical
Shuching Ou, Timothy R. Lucas, Yang Zhong, Brad A. Bauer, Yuan Hu, Sandeep Patel
JOURNAL OF PHYSICAL CHEMISTRY B
(2013)
Article
Chemistry, Physical
Shuching Ou, Sandeep Patel
JOURNAL OF PHYSICAL CHEMISTRY B
(2013)
Article
Chemistry, Physical
Brad A. Bauer, Shuching Ou, Sandeep Patel
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2012)