Force field comparison for molecular dynamics simulations of liquid membranes

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2024-11-07 DOI:10.1016/j.molliq.2024.126347

Oleg V. Kashurin , Nikolay D. Kondratyuk , Alexander V. Lankin , Genri E. Norman

引用次数: 0

Abstract

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.

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液膜分子动力学模拟的力场比较

为了加速开发基于醚的液态离子选择性屏障，我们比较了 GAFF、OPLS-AA（带电荷校正 1.14*CM1A，OPLS-AA/CM1A）、CHARMM 36 版（CHARMM36）和 COMPASS 针对二异丙基醚（DIPE）的全原子力场，以确定最适合进一步模拟液态膜的模型。利用所选力场，我们计算了二异丙基醚在 243-333 K 温度范围内的密度和剪切粘度。此外，我们使用 CHARMM36 和 mTIP3P 水模型以及 COMPASS 及其自身的水模型评估了二异丙基醚和水之间的互溶性和界面张力，并估算了二异丙基醚 + 乙醇 + 水体系中乙醇的分配系数。根据比较研究，我们得出结论：CHARMM36 是最适合醚基液体膜建模的力场。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.