An improved two-boundary interphase method was used to evaluate the microscopic condensation coefficient of water and energetic characteristics of water molecules crossing the liquid–vapour interphase from molecular dynamics simulation. The spontaneous evaporation mass flux was obtained from water evaporation into virtual vacuum simulations and was used to calibrate the interphase boundary planes positions for evaporation, condensation and reflection event counting method in liquid–vapour phase equilibria simulations. Our revised microscopic condensation coefficient values are significantly greater than previously published values by Tsuruta and Nagayama (J Phys Chem B 10:1736–1743, 2004), what is consequence of the different methods used for event counting in the interphase. Also, the microscopic condensation coefficient for water is an increasing function of the surface-normal component of translational kinetic energy of the impinging molecules, while the simulation average condensation coefficient, i.e. the macroscopic condensation coefficient, is decreasing function of liquid phase temperature. The analysis of reflected molecules shows that the surface-normal component of translational kinetic energy of reflected molecules after reflection is independent of the components value before reflection. Furthermore, the proposed reflection temperature, which is related to the average value of the surface-normal component of translational kinetic energy of reflected molecules, is significantly lower than the system temperature and is linear function of liquid phase temperature. Finally, a shift of the velocity distribution of reflected molecules was revealed for water.

使用改进的两边界界面法从分子动力学模拟评估水的微观冷凝系数和穿过液-气界面的水分子的能量特性。自发蒸发质量通量从水蒸发到虚拟真空模拟中获得，并用于校准液-汽相平衡模拟中蒸发、冷凝和反射事件计数方法的相间边界平面位置。我们修改后的微观凝结系数值显着大于先前由鹤田和长山 (J Phys Chem B 10:1736–1743, 2004) 发表的值，这是相间事件计数使用不同方法的结果。还，水的微观凝结系数是撞击分子平动能的表面法向分量的增函数，而模拟平均凝结系数，即宏观凝结系数，是液相温度的递减函数。对反射分子的分析表明，反射后分子平动能的表面法向分量与反射前的分量值无关。此外，建议的反射温度与反射分子平动能的表面法向分量的平均值有关，显着低于系统温度，并且是液相温度的线性函数。最后，