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Electrostatic and induction effects in the solubility of water in alkanes

TitleElectrostatic and induction effects in the solubility of water in alkanes
Publication TypeJournal Article
Year of Publication2017
AuthorsAsthagiri, D, Parambathu, AV, Ballal, D, Chapman, WG
JournalJournal of Chemical Physics
Volume147
Pagination9
Date Published08
Type of ArticleArticle
ISBN Number0021-9606
Accession NumberWOS:000408062400031
Keywords2nd virial-coefficient, chemistry, force, hydrocarbons, mechanics, model, molecular-dynamics, phase-equilibria, physics, potentials, simulation
Abstract

AMOEBA, mu(ex) is negative and deviations relative to experiments are between 0.25 k(B)T (AMOEBA14) and 0.5 k(B)T (AMOEBA03). Quantum chemical calculations in a continuum solvent suggest that zero point effects may account for some of the deviation. Forcefield limitations notwithstanding, electrostatic and induction effects, commonly ignored in consideration of water-alkane interactions, appear to be decisive in the solubility of water in alkanes. Published by AIP Publishing.

DOI10.1063/1.4997916
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Structures and Dynamics