Assessing the hydration free energy of a homologous series of polyols with classical and quantum mechanical solvation models

Literature Information

Publication Date 2014-07-03
DOI 10.1039/C4CP02493A
Impact Factor 3.676
Authors

Thaciana Malaspina, Leonardo M. Abreu, Tertius L. Fonseca, Eudes Fileti


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Abstract

Molecular dynamics (MD) simulations associated with the thermodynamic integration (TI) scheme and the polarizable continuum model (PCM) in combination with the SMD solvation model were used to study the hydration free energy of the homologous series of polyols, CnHn+2(OH)n (1 ≤ n ≤ 7). Both solvation models predict a nonlinear behavior for the hydration free energy with the increase of the number of hydroxyl groups. This study also indicates that there is a sizable solute polarization in aqueous solution and that the inclusion of the polarization effect is important for a reliable description of the free energy differences considered here.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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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.

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