论文标题
低应变率的滑移和应力非平衡分子动力学：瞬时时间相关函数技术
Slip and Stress From Low Strain-Rate Nonequilibrium Molecular Dynamics: The Transient-Time Correlation Function Technique
论文作者
论文摘要
我们得出瞬时时间相关函数（TTCF）表达，以计算在恒压下进行边界驱动的平面剪切（COUETTE）流动的非稳态约束原子流体的相变。然后，我们使用非平衡分子动力学模拟，然后将TTCF形式主义应用于剪切应力的计算和在恒定压力和恒定体积下的系统中，以现实的低剪切速率，原子体流体的剪切速度和滑动速度。我们表明，与多个轨迹的直接平均相比，TTCF方法在低剪切速率下显着提高了结果的准确性，并且适合研究以逼真的流速进行原子上详细的约束流体的摩擦学和流动性。
We derive the transient-time correlation function (TTCF) expression for the computation of phase variables of inhomogenous confined atomistic fluids undergoing boundary-driven planar shear (Couette) flow at constant pressure. Using nonequilibrium molecular dynamics simulations, we then apply the TTCF formalism to the computation of the shear stress and the slip velocity for atomistic fluids at realistic low shear rates, in systems under constant pressure and constant volume. We show that, compared to direct averaging of multiple trajectories, the TTCF method dramatically improves the accuracy of the results at low shear rates, and that it is suitable to investigate the tribology and rheology of atomistically detailed confined fluids at realistic flow rates.
