Molecular dynamics simulation of the rheological and dynamical properties of a model alkane fluid under confinement
Molecular dynamics simulation of the rheological and dynamical properties of a model alkane fluid under confinement
复制标题
约束条件下模型烷烃流体流变学和动力学性质的分子动力学模拟
DOI：
--
复制
发表时间：
1999
期刊：
影响因子：
--
通讯作者：
H. D. Cochran
中科院分区：
文献类型：
--
作者：
Shengting Cui;P. Cummings;H. D. Cochran
本文研究了壁面-流体相互作用对十二烷流体的状态条件和有效性质的影响。一个显着增加的有效密度的约束流体的观察与壁面流体相互作用的强度增加。壁-流体相互作用对流体的旋转弛豫和扩散弛豫的影响可以看出，随着壁-流体相互作用强度的增加，弛豫显著减慢。封闭流体与三维体相流体的不同之处在于其动力学性质的各向异性、分子旋转和自扩散。封闭流体的粘度表现出很大的差异之间的弱和强的壁-流体相互作用，并在低剪切速率下的显着差异，从本体流体。
We study the effect of wall–fluid interactions on the state conditions and the effective properties of a model dodecane fluid confined between parallel solid walls. A significant increase in the effective density of the confined fluid is observed with increasing strength of the wall–fluid interaction. The effect of the wall–fluid interaction on the rotational relaxation and diffusional relaxation of the fluid is seen in the significant slowing down of the relaxation with increasing wall–fluid interaction strength. The difference between the confined fluid and the three-dimensional bulk fluid is demonstrated by the strong anisotropy of the dynamical properties, the molecular rotation, and self-diffusion. The viscosity of the confined fluid shows a large difference between weak and strong wall–fluid interactions, and a significant difference from bulk fluid at low shear rate.