- PII
- 10.31857/S2686954322600495-1
- DOI
- 10.31857/S2686954322600495
- Publication type
- Status
- Published
- Authors
- Volume/ Edition
- Volume 512 / Issue number 1
- Pages
- 27-32
- Abstract
- A method of stochastic molecular modeling (SMM) of liquid transport coefficients has been developed. They are calculated using fluctuation-dissipation theorems, but unlike the molecular dynamics (MD) method, the phase trajectories of the system are simulated stochastically. The force acting on the molecule is determined stochastically using the created database of intermolecular forces. The effectiveness of the method is demonstrated by the example of calculating transport coefficients. It is shown that the SMM method requires much less computational resources than the MD method.
- Keywords
- жидкость коэффициенты переноса молекулярное моделирование стохастическое моделирование
- Date of publication
- 01.05.2023
- Year of publication
- 2023
- Number of purchasers
- 0
- Views
- 32
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