Calculation of the shear viscosity of decane using a reversible multiple time‐step algorithm
Calculation of the shear viscosity of decane using a reversible multiple time‐step algorithm
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使用可逆多时间步长算法计算癸烷的剪切粘度
DOI：
10.1063/1.469211
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发表时间：
1995
期刊：
影响因子：
--
通讯作者：
M. Klein
中科院分区：
文献类型：
--
作者：
C. Mundy;J. Siepmann;M. Klein
在状态点T=480 K, ρ=0.6136 g/cm3时，通过平衡分子动力学模拟计算了全柔性正癸烷模型的剪切粘度。一种可逆的多时间步进方法与Nose-Hoover链动力学相结合，在规范（NVT）集成中生成数据。为了比较，还计算了标准微正则NVE系综的剪切粘度。一个能准确再现实验汽液共存曲线的模型，对所研究的状态点的剪切粘度产生了很好的结果。
The shear viscosity of a fully‐flexible model for n‐decane is calculated via equilibrium molecular dynamics simulations at the state point T=480 K and ρ=0.6136 g/cm3. A reversible multiple‐time step approach is used in conjunction with Nose–Hoover chain dynamics to generate data in the canonical (NVT) ensemble. For comparison the shear viscosity is also computed in the standard microcanonical NVE ensemble. A model that accurately reproduces the experimental vapor–liquid coexistence curve is shown to yield excellent results for the shear viscosity at the state point under study.