Prediction of Transport Properties of Liquid Ammonia and Its Binary Mixture with Methanol by Molecular Simulation
Prediction of Transport Properties of Liquid Ammonia and Its Binary Mixture with Methanol by Molecular Simulation
复制标题
分子模拟预测液氨及其与甲醇的二元混合物的输运性质
DOI：
10.1007/s10765-012-1166-4
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发表时间：
2012
影响因子：
2.2
通讯作者：
H. Hasse
中科院分区：
文献类型：
--
作者：
G. Guevara;J. Vrabec;H. Hasse
通过基于联合原子类型的刚性、非极化分子模型的分子动力学 (MD) 模拟，预测了氨和氨 + 甲醇二元混合物在各种液态下的输运特性。这些模型在之前的工作中仅使用实验汽液平衡数据进行参数化。自扩散系数和 Maxwell-Stefan (MS) 扩散系数以及剪切粘度是通过平衡 MD 和 Green-Kubo 形式得到的。非平衡MD用于热导率。预测了 223 K 至 473 K 温度至 200 MPa 压力下液氨的输运特性，并与实验数据及其相关性进行了比较。一般来说，会达成良好的协议。预测的自扩散系数以及剪切粘度与实验的平均偏差小于 15%，导热系数与实验的平均偏差小于 6%。此外，还研究了不同成分下氨+甲醇液体混合物的自传递扩散系数和MS传递扩散系数以及剪切粘度，并与现有的实验数据进行了比较。
Transport properties of ammonia and of the binary mixture ammonia + methanol are predicted for a broad range of liquid states by molecular dynamics (MD) simulation on the basis of rigid, non-polarizable molecular models of the united-atom type. These models were parameterized in preceding work using only experimental vapor-liquid equilibrium data. The self- and the Maxwell-Stefan (MS) diffusion coefficients as well as the shear viscosity are obtained by equilibrium MD and the Green-Kubo formalism. Non-equilibrium MD is used for the thermal conductivity. The transport properties of liquid ammonia are predicted for temperatures between 223 K and 473 K up to pressures of 200 MPa and are compared to experimental data and correlations thereof. Generally, good agreement is achieved. The predicted self-diffusion coefficient as well as the shear viscosity deviates on average by less than 15 % from the experiment and the thermal conductivity by less than 6 %. Furthermore, the self- and the MS transport diffusion coefficients as well as the shear viscosity of the liquid mixture ammonia + methanol are studied at different compositions and compared to the available experimental data.
灵活的还是刚性的分子模型？
影响因子：
1.7
作者：
C. Engin;T. Merker;J. Vrabec;H. Hasse
通讯作者：
H. Hasse
ms2：热力学性质分子模拟工具，新版本发布
DOI：
10.1016/j.cpc.2014.07.012
发表时间：
2014
期刊：
Comput. Phys. Commun.
影响因子：
--
作者：
C. W. Glass;S. Reiser;G. Rutkai;S. Deublein;A. Köster;G. Guevara-Carrion;A. Wafai;M. Horsch;M. Bernreuther;T. Windmann;H. Hasse;J. Vrabec
通讯作者：
J. Vrabec