Simple Method to Modify Force Fields for the Molecular Dynamics Simulation of Aqueous Alcohol Solutions Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 2022, Volume: 63, Number: 11, Pages: 1802-1810 Pages count : 9 DOI: 10.1134/s0022476622110105 | ||||
Tags | aqueous solutions of alcohols, molecular dynamics simulation, force field parametrization, dipole moment, apparent molar volume, partial molar volume. | ||||
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Abstract:
We propose a simple method to modify force field parameters in the molecular dynamics simulation of aqueous solutions of alcohols at concentration changes. On the example of methanol, ethanol, 1- and 2-propanol the description of the experimental density of solutions is significantly improved as compared with the use of the
OPLS-AA standard force field. It is shown that to this end, it is enough to change charges on alcohol molecules linearly with the concentration. Bulk characteristics of solutions are calculated for the obtained models, and they are well consistent with the experimental ones. In particular, it is possible to quantitatively reproduce minima on the curves of apparent and partial molar volumes characteristic of considered alcohols in the region of low concentrations.
Cite:
Nichiporenko V.A.
, Kadtsyn E.D.
, Medvedev N.N.
Simple Method to Modify Force Fields for the Molecular Dynamics Simulation of Aqueous Alcohol Solutions
Journal of Structural Chemistry. 2022. V.63. N11. P.1802-1810. DOI: 10.1134/s0022476622110105 Scopus
Simple Method to Modify Force Fields for the Molecular Dynamics Simulation of Aqueous Alcohol Solutions
Journal of Structural Chemistry. 2022. V.63. N11. P.1802-1810. DOI: 10.1134/s0022476622110105 Scopus
Dates:
Submitted: | Jul 10, 2022 |
Accepted: | Aug 9, 2022 |
Published print: | Nov 1, 2022 |
Published online: | Dec 7, 2022 |
Identifiers:
Scopus | 2-s2.0-85143524171 |
Chemical Abstracts | 2022:3062680 |
Chemical Abstracts (print) | 181:224336 |
OpenAlex | W4311165404 |