Transferable potentials for phase equilibria. 10. Explicit-hydrogen description of substituted benzenes and polycyclic aromatic compounds.
Transferable potentials for phase equilibria. 10. Explicit-hydrogen description of substituted benzenes and polycyclic aromatic compounds.
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DOI：
10.1021/jp307328x
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发表时间：
2013-01
期刊：
影响因子：
--
通讯作者：
N. Rai;J. Siepmann
中科院分区：
文献类型：
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作者：
N. Rai;J. Siepmann
通过对环外基团-F、-Cl、-Br、-CN和-OH的参数化，将显氢形式的相平衡可转移势（TraPPE-EH）力场推广到各种取代苯，并通过对多环芳香族连接碳原子的参数化，推广到多环芳香族烃.芳族杂环的连接碳与TraPPE EH参数一起构成稠环杂环的力场。本文采用Gibbs系综中的偏置蒙特卡罗模拟方法，计算了氟苯、氯苯、溴苯、二氯苯、三氯苯和六氯苯异构体、2-氯呋喃、2-氯噻吩、苯甲腈、苯酚、苯二酚异构体、1，4-苯醌、萘、萘-2-腈、萘-2-醇、喹啉、苯并[B]噻吩、苯并[c]噻吩、苯并恶唑、苯并[c]噻吩、苯并[d]恶唑、苯并[d]噻吩、苯并[d]噻吩苯并异恶唑;苯并咪唑;苯并噻唑;吲哚;异吲哚;吲唑;嘌呤;蒽;和菲。与有限的实验数据的协议是非常令人满意的，与饱和液体密度和蒸汽压再现在1.5%和15%，分别。标准沸点、临界温度和临界密度的平均无符号百分比误差分别为0.9%、1.2%和1.4%。进行了额外的模拟苯/苯甲腈，苯/苯酚，萘/甲醇的二元体系，以说明开发的电位的转移到含有不同极性和氢键能力的化合物的二元体系。液相结构的详细分析提供了选定的净系统和二元混合物。
The explicit-hydrogen version of the transferable potentials for phase equilibria (TraPPE-EH) force field is extended to various substituted benzenes through the parametrization of the exocyclic groups -F, -Cl, -Br, -C≡N, and -OH and to polycyclic aromatic hydrocarbons through the parametrization of the aromatic linker carbon atom for multiple rings. The linker carbon together with the TraPPE-EH parameters for aromatic heterocycles constitutes a force field for fused-ring heterocycles. Configurational-bias Monte Carlo simulations in the Gibbs ensemble were carried out to compute vapor-liquid coexistence curves for fluorobenzene; chlorobenzene; bromobenzene; di-, tri-, and hexachlorobenzene isomers; 2-chlorofuran; 2-chlorothiophene; benzonitrile; phenol; dihydroxybenzene isomers; 1,4-benzoquinone; naphthalene; naphthalene-2-carbonitrile; naphthalen-2-ol; quinoline; benzo[b]thiophene; benzo[c]thiophene; benzoxazole; benzisoxazole; benzimidazole; benzothiazole; indole; isoindole; indazole; purine; anthracene; and phenanthrene. The agreement with the limited experimental data is very satisfactory, with saturated liquid densities and vapor pressures reproduced to within 1.5% and 15%, respectively. The mean unsigned percentage errors in the normal boiling points, critical temperatures, and critical densities are 0.9%, 1.2%, and 1.4%, respectively. Additional simulations were carried out for binary systems of benzene/benzonitrile, benzene/phenol, and naphthalene/methanol to illustrate the transferability of the developed potentials to binary systems containing compounds of different polarity and hydrogen-bonding ability. A detailed analysis of the liquid-phase structures is provided for selected neat systems and binary mixtures.