Toluene model for molecular dynamics simulations in the ranges 298<T(K)<350 and 0.1<P(MPa)<10
Toluene model for molecular dynamics simulations in the ranges 298<T(K)<350 and 0.1<P(MPa)<10
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DOI：
10.1021/jp037605c
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发表时间：
2004-08-05
影响因子：
3.3
通讯作者：
Vogt, D
中科院分区：
文献类型：
--
作者：
Fioroni, M;Vogt, D
在经典分子动力学框架下，建立了甲苯的全原子模型。该模型已被参数化的GROMOS 96力场下，再现纯液体的物理化学性质。引入了四种新的原子类型，区分芳香族和CH 3脂肪族基团的碳和氢。在298 < T（K）< 350和0.1 < P（MPa）< 10的温度和压力范围内计算了液相中的热力学和动力学性质。在所考虑的温度和压力范围内，密度、汽化焓和粘度与实验数据的平均相对偏差分别为0.5%、7%和25%。水合自由能估计为-5.8 kJ mol（-1），与实验值-3.6 kJ mol（-1）非常一致。已经进行了结构研究，以了解液体的结构，并与实验数据进行比较。发现了芳香平面的平行堆叠和CH 3基团的反平行布置。所提出的甲苯模型适用于工业过程和有机化学感兴趣的压力和温度范围内的MD模拟（即，聚合物和树枝状聚合物动力学）。
An all-atom model for toluene is presented in the framework of classical molecular dynamics (MD). The model has been parametrized under the GROMOS96 force field to reproduce the physicochemical properties of the neat liquid. Four new atom types have been introduced, distinguishing between carbons and hydrogens of the aromatic and of the CH3 aliphatic groups. The thermodynamic and kinetic properties in the liquid phase have been calculated within a temperature and a pressure range of 298 < T (K) < 350 and 0.1 < P (MPa) < 10, respectively. The average relative deviations from the experimental data in the range of temperatures and pressures considered are 0.5%, 7% and 25% for the density, vaporization enthalpy and viscosity, respectively. The free energy of hydration has been estimated as -5.8 kJ mol(-1), in good agreement with the experimental value of -3.6 kJ mol(-1). Structural investigations have been conducted to understand the structure of the liquid and compared to experimental data. Parallel stacking of the aromatic planes with antiparallel disposition of the CH3 groups has been found. The presented toluene model is suitable for MD simulations in a range of pressures and temperatures interesting for industrial processes and organic chemistry (i.e., polymer and dendrimer dynamics).