离子液体[bmim][Tf2N]的分子动力学模拟

doi:10.11949/0438-1157.20190563

摘要/Abstract

摘要：

建立了离子液体1-正丁基3-甲基咪唑双（三氟甲基磺酰基）酰亚胺（[bmim][Tf₂N]）的全原子模型，并分别在五种不同的温度和五种不同的压力下对其进行了分子动力学模拟。将[bmim][Tf₂N]密度的模拟结果与实验结果进行了比较，两者吻合良好，验证了模型准确性。此外，还对[bmim][Tf₂N]内部的相互作用能随温度和压力的变化规律进行了分析，结果表明：离子液体内部的库仑能、范德华能、长程作用能均随温度的升高而增加，系统达到平衡所需时间随之变短；相对温度而言，压力对离子液体内部相互作用能的影响较小；在各种相互作用能中，范德华能随温度和压力的变化最大；温度和压力对离子液体的构型不会产生影响。

关键词: 离子液体, 分子模拟, 动力学, 模型, 相互作用能

Abstract:

An all-atom model of the ionic liquid 1-butyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]imide ([bmim] [Tf₂N]) was established. Molecular dynamics simulations were carried out at five different temperatures and five different pressures. The simulation results of [bmim][Tf₂N] density were in good agreement with the experimental results, which verified the accuracy of the model. In addition, the interaction energy of [bmim][Tf₂N] changes with temperature and pressure is analyzed. The results show that the Coulomb energy, van der Waals energy and long-range energy in the ionic liquid increase with temperature and the time required for the system to reach equilibrium becomes shorter. Relative to temperature, pressure has less influence on the internal interaction energy of the ionic liquid. Among various interaction energies, van der Waals has maximum energy change varing with temperature and pressure. Temperature and pressure have no effect on the configuration of the ionic liquid.

Key words: ionic liquid, molecular simulation, kinetics, model, interaction energy

中图分类号:

TQ 013.1

王韬, 刘向阳, 何茂刚. 离子液体[bmim][Tf₂N]的分子动力学模拟[J]. 化工学报, 2019, 70(S2): 258-264.

Tao WANG, Xiangyang LIU, Maogang HE. Molecular dynamics simulation of ionic liquid [bmim][Tf₂N][J]. CIESC Journal, 2019, 70(S2): 258-264.

图/表 10

图1 [bmim][Tf2N]离子结构

Fig.1 [bmim][Tf2N] ionic structure

图2 离子可视化几何模型

Fig.2 Ion visualization geometry model

图3 模拟单元平衡过程的结构变化

Fig.3 Structural changes in equilibrium process of simulated unit

图4 1 atm时[bmim] [Tf2N]密度模拟值与实验值的比较

Fig.4 Comparison of simulation value and experimental value of [bmim] [Tf2N] density at 1 atm

图5 300 K时[bmim] [Tf2N]密度模拟值与实验值的比较

Fig.5 Comparison of simulation value and experimental value of [bmim] [Tf2N] density at 300 K

图6 不同温度下相互作用能(1 kcal=4.1868 kJ)

Fig.6 Interaction energy at different temperatures

图7 不同温度下相互作用能差(1 kcal=4.1868 kJ)

Fig.7 Interaction energy difference at different temperatures

图8 不同压力下相互作用能(1 kcal=4.1868 kJ)

Fig.8 Interaction energy at different pressures

图9 不同压力下相互作用能差

Fig.9 Interaction energy difference at different pressures

图10 [bmim][Tf2N]径向密度分布

Fig.10 Radial density distribution of [bmim][Tf2N]

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离子液体[bmim][Tf₂N]的分子动力学模拟

Molecular dynamics simulation of ionic liquid [bmim][Tf₂N]

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