Optimised Mie potentials for phase equilibria: application to alkynes
Optimised Mie potentials for phase equilibria: application to alkynes
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DOI：
10.1080/00268976.2017.1297862
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发表时间：
2017-01-01
影响因子：
1.7
通讯作者：
Potoff, Jeffrey J.
中科院分区：
文献类型：
--
作者：
Barhaghi, Mohammad Soroush;Mick, Jason R.;Potoff, Jeffrey J.
提出了一种基于Mie势的可转移的联合原子力场。利用宏正则直方图加权蒙特卡罗模拟对1-炔烃和2-炔烃的Mie势参数进行了优化。对于每种化合物，预测了汽液共存曲线、蒸气压力、汽化热、临界性质和正常沸点，并与实验进行了比较。实验饱和液体密度重现到2%的平均绝对偏差(AAD)，但1-己炔除外，它们用3%的AAD重现。实验饱和蒸汽压重现到3%AAD以内，但1-戊炔、2-戊炔和2-己炔除外，与实验值的偏差高达20%AAD。由Gibbs系综蒙特卡罗模拟得到的丙烷+丙炔、丙烯+丙炔和丙烯+丙炔的二元相图与实验结果吻合较好。
A transferable united-atom force field, based on Mie potentials, is presented for alkynes. The performance of the optimised Mie potential parameters is assessed for 1-alkynes and 2-alkynes using grand canonical histogram-reweighting Monte Carlo simulations. For each compound, vapour-liquid coexistence curves, vapour pressures, heats of vapourisation, critical properties and normal boiling points are predicted and compared to experiment. Experimental saturated liquid densities are reproduced to within 2% average absolute deviation (AAD), except for 1-hexyne, which are reproduced with 3% AAD. Experimental saturated vapour pressures are reproduced to within 3% AAD, except for 1-pentyne, 2-pentyne and 2-hexyne, where deviations from experiment of up to 20% AAD were observed. Binary phase diagrams, predicted from Gibbs ensemble Monte Carlo simulations, for propane + propyne, propene + propyne and propadiene + propyne, are in close agreement with experiment.