论文标题
重新访问Wilhelmy方程：一种轻巧的方法，用于测量单个分子动力学模拟的液体蒸气，固液和固体蒸气界面张力
Wilhelmy equation revisited: a lightweight method to measure liquid-vapor, solid-liquid and solid-vapor interfacial tensions from a single molecular dynamics simulation
论文作者
论文摘要
我们已经给出了施加在准液体池中的准2D平坦和光滑的固体板上的力的理论表达式。该理论给出的所有力，顶部的局部力，接触线和板的底部以及总力，与MD模拟结果均具有极好的一致性。我们还透露，实心板的底部和顶部周围的局部力可以与SL和SV界面张力γ_{SL}和γ_{SV}有关，并且通过与热力学整合获得的SL和SV工作进行了比较。我们得出的结论是，可以从单个平衡MD模拟中提取γ_{SL}和γ_{Sv}以及液体蒸气界面张力γ_{lv}，而无需计算计算计算。
We have given theoretical expressions for the forces exerted on a quasi-2D flat and smooth solid plate immersed into a liquid pool of a simple liquid. All forces given by the theory, the local forces on the top, the contact line and the bottom of the plate as well as the total force, showed an excellent agreement with the MD simulation results. We also revealed that the local forces around the bottom and top of the solid plate can be related to the SL and SV interfacial tensions γ_{SL} and γ_{SV}, and this was verified through the comparison with the SL and SV works of adhesion obtained by the thermodynamic integration. We have reached a conclusion that γ_{SL} and γ_{SV} as well as the liquid-vapor interfacial tension γ_{LV} can be extracted from a single equilibrium MD simulation without the computationally-demanding calculations.
