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Computing the work of adhesion from interfaces with damped Coulomb interactions via dry-surface method

机译：通过干燥表面法计算与阻尼库仑相互作用的界面附着的工作

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The work of adhesion of solid-liquid and other interfaces is an important property related both to wettability and also interfacial thermal properties. Recently, we have demonstrated that it is possible to use molecular dynamics (MD) with the dry-surface thermodynamic integration method to reliably obtain the work of adhesion of solid-liquid interfaces in systems with long-range Coulombic interactions. The basic concept is that for van der Waals interactions, expressed by the Lennard-Jones potential, the solid-liquid interactions are gradually switched to mostly repulsive by modifying the potential well depth via a coupling parameter, while the solid-liquid Coulombic interactions are gradually turned off completely via another coupling parameter. The work of adhesion is obtained from partial derivatives of the system Hamiltonian with respect to the coupling parameters. Unfortunately, while theoretically straightforward, this requires either solving additional Poisson equations, which is generally not implemented in generic MD software, or fixing some groups of atoms in place.
机译：固体液体和其他界面粘附的作品是对润湿性和界面热性质相关的重要性质。最近，我们已经证明，可以使用分子动力学（MD）与干燥表面热力学积分法，以可靠地获得具有远程库仑相互作用的系统中固液界面的粘附性的工作。基本概念是，对于使用Lennard-Jones电位表示的范德瓦尔斯相互作用，通过通过耦合参数改变势孔深度来逐渐切换固液相互作用，而是通过耦合参数改变潜在的井深度。通过另一个耦合参数完全关闭。粘合性的工作是从系统Hamiltonian的部分衍生物相对于偶联参数获得的。遗憾的是，虽然从理论上直截了当的情况下，这需要解决额外的泊松方程，这通常不会在通用MD软件中实现，或者将一些原子组固定到位。

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