Nonequilibrium molecular dynamics simulations of confined fluids in contact with the bulk
Nonequilibrium molecular dynamics simulations of confined fluids in contact with the bulk
复制标题
与本体接触的受限流体的非平衡分子动力学模拟
DOI：
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发表时间：
2001
期刊：
影响因子：
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通讯作者：
Shaoyi Jiang
中科院分区：
文献类型：
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作者：
Luzheng Zhang;R. Balasundaram;S. Gehrke;Shaoyi Jiang
采用非平衡分子动力学（MD）模拟方法研究了在恒定法向载荷或恒定高度下，正癸烷在Au（111）表面与其本体接触时的结构和流变性质.在恒定载荷MD模拟中，观察到流体分子在压缩时在单个模拟中连续地被挤出孔，而当释放所施加的正常载荷时，本体中的流体分子被浸入孔中。在相同的法向载荷下，孔间距取决于体压，随着法向载荷的增加，孔间距趋于一个稳定值。在恒定高度模拟中，受限膜的密度、速度和取向分布沿着沿着Z（垂直于壁）和Y（平行于壁并且由于体积而有限）方向累积。这些分布不仅在沿着Z方向上不均匀，而且在沿着Y方向上也不均匀，特别是对于弱的流体-壁面相互作用。剪切稀化行为
A nonequilibrium molecular dynamics (MD) simulation study is reported of the structural and rheological properties of confined n-decane between two Au(111) surfaces in contact with its bulk under constant normal loads or constant heights. In the constant-load MD simulations, it was observed that fluid molecules were squeezed out of the pore continuously in a single simulation upon compression, whereas fluid molecules in the bulk were soaked into the pore when applied normal load was released. Pore separation depends on bulk pressure under the same normal load and approaches a steady value as normal load increases. In the constant-height simulations, density, velocity, and orientational profiles of the confined film were accumulated along the Z (perpendicular to the walls) and Y (parallel to the walls and finite due to the bulk) directions. These distributions are not uniform not only along the Z direction but also along the Y direction, particularly for weak fluid–wall interactions. The shear-thinning beh...