Force field comparison for molecular dynamics simulations of liquid membranes

Journal of Molecular Liquids. 2024. Vol. 416. Article 126347.

Kashurin O., Кондратюк Н. Д., Lankin A., Норман Г. Э.

To accelerate the development of liquid ion-selective barriers based on ethers, we compare the all-atom
force fields GAFF, OPLS-AA with charge correction 1.14*CM1A (OPLS-AA/CM1A), CHARMM version 36
(CHARMM36), and COMPASS for diisopropyl ether (DIPE) to determine the most appropriate model for further
simulations of liquid membranes. Utilizing the selected force fields, we calculate the density and shear viscosity
of DIPE across a temperature range of 243–333 K. Furthermore, we use CHARMM36 with mTIP3P water model
and COMPASS with its own water model to evaluate the mutual solubility and interfacial tension between DIPE
and water, estimate the partition coefficients of ethanol in DIPE + Ethanol + Water systems. Based on our
comparative study, we conclude that CHARMM36 is the most suitable force field for modeling ether-based liquid
membranes.

Ключевые слова: shear viscosity, Solubility, molecular dynamics, Force field, diisopropyl ether, Interfacial tension

ПУБЛИКАЦИЯ ПОДГОТОВЛЕНА ПО РЕЗУЛЬТАТАМ ПРОЕКТА: Суперкомпьютерное молекулярное моделирование в физике материалов (2024)