Single-ion solvation free energy: A new cluster–continuum approach based on the cluster expansion method
Literature Information
Virgínia C. Rufino, Josefredo R. Pliego Jr
Accurate calculation of the solvation free energy of single ions remains an important goal, involving development in the dielectric continuum solvation models, and statistical mechanics with explicit solvent and hybrid discrete–continuum methods. In the last case, many of the research studies involve a quasi-chemical approach using the monomer cycle or the cluster cycle to calculate the solvation free energy of single ions. In this work, a different cluster–continuum approach based on the cluster expansion method was tested for solvation of 16 cations and 32 anions in aqueous solution. The SMD model was used for the dielectric continuum part and three explicit water molecules were introduced in the region of the solute with the highest interaction energy. Harmonic frequency calculations and molecular dynamics sampling of configurations are not required. An empirical γN parameter for cations and another for anions is introduced. The method produces a substantial improvement of the SMD model with a mean absolute deviation of 2.3 kcal mol−1 for cations and 2.9 kcal mol−1 for anions. The analysis of the correlation between theoretical and experimental data produces a linear regression line with a slope of 1.09 for cations and 1.01 for anions. The good results of this approximated cluster expansion approach suggest that the method could be further improved by including more solvent molecules and sampling the configurations.
Related Literature
Underlying mechanisms of the synergistic role of Li2MnO3 and LiNi1/3Co1/3Mn1/3O2 in high-Mn, Li-rich oxides
Jin-Myoung Lim, Duho Kim, Maenghyo Cho
DOI: 10.1039/C6CP00088F
Molecular simulations of imidazolium-based tricyanomethanide ionic liquids using an optimized classical force field
Niki Vergadou, Jörg-Rüdiger Hill
DOI: 10.1039/C5CP05892A
Self-assembled nanoparticle patterns on carbon nanowall surfaces
N. V. Suetin, S. A. Evlashin, A. V. Egorov, K. V. Mironovich, S. A. Dagesyan, L. V. Yashina, E. A. Goodilin, V. A. Krivchenko
DOI: 10.1039/C6CP01638C
Theoretical predictions of structures in dispersions containing charged colloidal particles and non-adsorbing polymers
Fei Xie, Martin Turesson, Clifford E. Woodward, Kitty van Gruijthuijsen, Anna Stradner, Jan Forsman
DOI: 10.1039/C5CP07814H
Structural determination of niobium-doped silicon clusters by far-infrared spectroscopy and theory
Xiaojun Li, Pieterjan Claes, Marko Haertelt, Peter Lievens, Ewald Janssens
DOI: 10.1039/C5CP07298K
The use of the Rx spin label in orientation measurement on proteins, by EPR
M. A. Stevens, J. E. McKay, J. L. S. Robinson, H. EL Mkami, G. M. Smith, D. G. Norman
DOI: 10.1039/C5CP04753F
Structural analysis of bioinspired nano materials with synchrotron far IR spectroscopy
Rania S. Seoudi, Annette Dowd, Brian J. Smith, Adam Mechler
DOI: 10.1039/C6CP01355D
Gas phase equilibrium structure of histamine
Anatolii N. Rykov, Olga E. Grikina, Leonid S. Khaikin
DOI: 10.1039/C5CP07719B
Numerical simulations of the role of a ferroelectric polymer interfacial layer in organic solar cells
Bo Liu, Feng Xu, Xinghua Zhang, Dadong Yan, Dan Lu
DOI: 10.1039/C5CP04872A
Plutonium and transplutonium element trioxides: molecular structures, chemical bonding, and isomers
DOI: 10.1039/C5CP02190A
You might also like
What are the main uses of 1-(3-Aminophenyl)-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-(2-pyridinyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]urea (CAS: 155412-88-7)?
This compound is mainly used as an intermediate in the synthesis of antipsychoti...
How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?
Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...
What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?
2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...
What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?
N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...
What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?
5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...
What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?
When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...
What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?
Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...
What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?
4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...
What precautions should be taken when handling (S)-tert-butyl 2-((2-(4-bromophenyl)-2-oxoethyl)carbamoyl)pyrrolidine-1-carboxylate (CAS: 1007881-98-2)?
Handling this compound should be done with personal protective equipment (PPE) i...
What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?
When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










![5-Methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine structure 5-Methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine structure](https://static.chemtradehub.com/structs/122/1227210-33-4-8d64.webp)
![1-[3-(4-Morpholinylsulfonyl)phenyl]methanamine structure 1-[3-(4-Morpholinylsulfonyl)phenyl]methanamine structure](https://static.chemtradehub.com/structs/933/933989-32-3-51af.webp)


