Modern Solvation Thermodynamics from Macroscopic to Microscopic Approach [PDF]
EntropyThe concept of solvation was originally studied within thermodynamics. This may be referred to as the macroscopic approach to solvation. It involved the transfer of solute from the gaseous phase into the solvent under well-specified thermodynamic ...
Arieh Ben-Naim
doaj +2 more sources
Predicting Solvation Thermodynamics in Water and Ionic Liquids using the Multi-Scale Solvation Layer Interface Condition (SLIC) [PDF]
, 2021 We highlight the most recent developments of the solvation-layer interface condition (SLIC) continuum dielectric model in predicting solvation thermodynamics of neutral small molecules in water and multiple ionic liquids.
Jaydeep, Bardhan +3 more
core +1 more source
Improved prediction of solvation free energies by machine-learning polarizable continuum solvation model [PDF]
, 2021 Accurate theoretical evaluation of solvation free energy is challenging. Here the authors introduce a machine-learning based polarizable continuum solvation approach to improve the accuracy of widely accepted continuum solvation models by almost one ...
Amin Alibakhshi +3 more
core +1 more source
Impact of solvation on the GW quasiparticle spectra of molecules [PDF]
, 2023 First-principles calculations for electrochemistry require accurate treatment of both electronic structure and solvation. The perturbative GW approximation starting from density functional theory (DFT) calculations accurately models materials systems ...
Ravishankar, Sundararaman +3 more
core +2 more sources
Comparative study on the gas to solution phase solvation free energies of model combustion flue gas compounds (N~2~, O~2~, CO~2~, H~2~O, SO~2~, and CO) in 178 organic solvents using the IEFPCM-UFF, CPCM, and SMD implicit solvent models at the Gaussian-4 (G4) level of theory [PDF]
, 2010 Gas to solution phase Gibbs free energies of solvation at 298.15 K for transfer of six representative combustion flue gas compounds (N~2~, O~2~, CO~2~, H~2~O, SO~2~, and CO) were calculated at the Gaussian-4 (G4) level of theory using the IEFPCM-UFF ...
Sierra Rayne, Kaya Forest
core +1 more source
Octanol/water distribution coefficients of the C~1~ through C~7~ perfluoro-n-alkyl sulfonates: Comparison of the IEFPCM-UFF, CPCM, and SMD solvation models [PDF]
, 2010 The octanol/water distribution coefficients (log D~ow~) of the C~1~ through C~7~ perfluoro-n-alkyl sulfonates (PFSAs) were calculated using the M062X/6-311++G(d,p) and MP2/6-311++G(d,p)//M062X/6-311++G(d,p) levels of theory and the IEFPCM-UFF, CPCM, and ...
Sierra Rayne, Kaya Forest
core +1 more source
, 2023 Stabilization of different conformers of sandwich phthalocyaninates by changing the solvation environment has been demonstrated with the examples of new heteroleptic yttrium(III) and terbium(III) triple-decker complexes [(BuO)8Pc]M[(BuO)8Pc]M[(15C5)4Pc] (
Aslan Yu. Tsivadze (1625803) +17 more
core +1 more source
Machine Learning Solvation Environments in Conductive Polymers: Application to ProDOT-2Hex with Solvent Swelling [PDF]
, 2020 Automated identification and classification of ion solvation sites in diverse chemical systems will improve the understanding and design of polymer electrolytes for battery applications.
Thomas, Miller, Ioan-Bogdan, Magdau
core +2 more sources
Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy [PDF]
, 2022 We present a group contribution method (SoluteGC) and a machine learning model (SoluteML) to predict the Abraham solute parameters, as well as a machine learning model (DirectML) to predict solvation free energy and enthalpy at 298 K.
William H., Green +5 more
core +2 more sources
Solvation Dynamics in Water. 4. On the Initial Regime of Solvation Relaxation [PDF]
The Journal of Physical Chemistry B, 2020 It is shown, by means of numerical and analytic work, that initial molecular momenta play little significant role in the initial fast solvation relaxation that follows electronic excitation of, and charge creation for, a standard model system of a solute in water. Instead, the nonequilibrium dynamics are predominantly described by noninertial "steering"
Rossend Rey, James T. Hynes
openaire +4 more sources