Simple Method to Modify Force Fields for the Molecular Dynamics Simulation of Aqueous Alcohol Solutions Full article
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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 WOS Scopus ANCAN OpenAlex
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 WOS Scopus ANCAN OpenAlex
Original:
Ничипоренко В.А.
, Кадцын Е.Д.
, Медведев Н.Н.
Простой способ модификации поля сил для молекулярно-динамического моделирования водно-спиртовых растворов
Журнал структурной химии. 2022. Т.63. №11. 101501 :1-9. DOI: 10.26902/JSC_id101501 OpenAlex
Простой способ модификации поля сил для молекулярно-динамического моделирования водно-спиртовых растворов
Журнал структурной химии. 2022. Т.63. №11. 101501 :1-9. DOI: 10.26902/JSC_id101501 OpenAlex
Dates:
| Submitted: | Jul 10, 2022 |
| Accepted: | Aug 9, 2022 |
| Published print: | Nov 1, 2022 |
| Published online: | Dec 7, 2022 |
Identifiers:
| Web of science: | WOS:000895714200010 |
| Scopus: | 2-s2.0-85143524171 |
| Chemical Abstracts: | 2022:3062680 |
| Chemical Abstracts (print): | 181:224336 |
| OpenAlex: | W4311165404 |