Shear viscosity of polar liquid mixtures via non-equilibrium molecular dynamics: water, methanol, and acetone
Shear viscosity of polar liquid mixtures via non-equilibrium molecular dynamics: water, methanol, and acetone
复制标题
通过非平衡分子动力学计算极性液体混合物的剪切粘度：水、甲醇和丙酮
DOI：
10.1080/002689798168060
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发表时间：
1998
影响因子：
1.7
通讯作者：
Dean R. Wheeler Richard L. Rowley
中科院分区：
文献类型：
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作者：
Dean R. Wheeler Richard L. Rowley
采用等压和等动控制的非平衡分子动力学（NEMD）模拟了水、甲醇和丙酮二元混合物和三元混合物的剪切粘度。在298.15 K和0.1 MPa下，模拟了22个不同的液体组成点。开发了一套新的丙酮电位参数，同时使用了现有水和甲醇模型的轻微变体。在Wheeler， d.r., Fuller, n.g.，和Rowley， r.l., 1997， Molec中，用适应Lees-Edwards边界条件的Ewald和计算了长距离库仑相互作用。理论物理。， 92, 55。Lennard-Jones （LJ）相互作用的吸引（色散）部分也由晶格和处理。LJ交叉作用采用混合混合规则。黏度外推为零剪切的结果与实验结果比较好，平均绝对误差为14%，误差不大于30%。虽然模拟成功地预测了高粘度混合物的最大粘度。
Non-equilibrium molecular dynamics (NEMD) with isobaric and isokinetic controls were used to simulate the shear viscosity for binary mixtures of water, methanol and acetone, and for ternary mixtures. In all, 22 different liquid composition points were simulated at 298.15 K and 0.1 MPa. A new set of acetone potential parameters was developed, while slight variants to existing water and methanol models were used. Long range Coulombic interactions were computed with the Ewald sum adapted to Lees-Edwards boundary conditions as formulated in Wheeler, D. R., Fuller, N. G., and Rowley, R. L., 1997, Molec. Phys., 92, 55. The attractive (dispersive) part of the Lennard-Jones (LJ) interactions also was handled by a lattice sum. A hybrid mixing rule was used for the LJ cross interactions. Viscosities extrapolated to zero shear compared well with experimental results, having a mean absolute error of 14% and no errors greater than 30%. Although the simulations successfully predicted viscosity maxima for mixtures high ...