Abstract In manufacturing industries, predicting the work of adhesion between complex solid and liquid surfaces has become essential. FE-CLIP offers a routine for evaluating the work of adhesion between solid and liquid surfaces by calling a subroutine from a molecular dynamics simulation code. When FE-CLIP is applied to the solid–liquid interface, liquid molecules are separated from the solid surface according to its shape using a set of spherical potentials. This is efficient when applied to the solid surfaces with complex structures such as polymer-grafted surfaces. An adaptive scheme for updating the parameters contained in the potential and automatic refinement of integration points are introduced to facilitate the application of FE-CLIP to various solid–liquid interfaces. We applied FE-CLIP to the separation of water from a polymer-grafted gold surface to demonstrate that the proposed method gives reliable results by suppressing the variation of the free energy gradient, which is important for accurate numerical integration. Program summary Program Title: FE-CLIP Program Files doi: http://dx.doi.org/10.17632/7gmcvftfwj.1 Licensing provisions: GPLv3 Programming language: Fortran Nature of problem: The adhesion free energy of liquid–solid interfaces is one of the important properties for their industrial application. FE-CLIP enables quantitative evaluation of the strength of adhesion between solid and liquid surfaces using a molecular dynamics simulation. Unlike other existing methods, FE-CLIP is efficiently applicable to complex solid surfaces such as polymer-grafted surfaces. Solution method: The work of adhesion between solid and liquid surfaces is calculated using thermodynamic integration. The integration parameters of thermodynamic integration are the diameter and depth of artificial potentials of the Lennard-Jones-type, whose variation contributes to separating the liquid molecules from a solid surface. By putting a set of spherical potentials, the liquid on the solid surface is separated according to the surface shape. In addition, the parameters of the potentials are automatically updated so as to suppress the variation of the free energy gradient.

中文翻译：

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FE-CLIP：用于计算固液界面自由能的工具

摘要 在制造业中，预测复杂的固体和液体表面之间的粘附工作变得至关重要。FE-CLIP 通过调用分子动力学模拟代码中的子程序，提供了一个评估固体和液体表面之间粘附工作的程序。当 FE-CLIP 应用于固液界面时，液体分子根据其形状使用一组球形电位从固体表面分离。当应用于具有复杂结构的固体表面（例如聚合物接枝表面）时，这是有效的。引入了一种用于更新包含在积分点的电位和自动细化中的参数的自适应方案，以促进 FE-CLIP 在各种固液界面中的应用。我们将 FE-CLIP 应用于从聚合物接枝的金表面分离水，以证明所提出的方法通过抑制自由能梯度的变化提供可靠的结果，这对于准确的数值积分很重要。程序摘要 程序名称：FE-CLIP 程序文件 doi：http://dx.doi.org/10.17632/7gmcvftfwj.1 许可条款：GPLv3 编程语言：Fortran 问题性质：液固界面的粘附自由能是其中之一其工业应用的重要特性。FE-CLIP 能够使用分子动力学模拟对固体和液体表面之间的粘附强度进行定量评估。与其他现有方法不同，FE-CLIP 可有效应用于复杂的固体表面，如聚合物接枝表面。解决方法：使用热力学积分计算固体和液体表面之间的粘附功。热力学积分的积分参数是 Lennard-Jones 型人工势的直径和深度，其变化有助于从固体表面分离液体分子。通过放置一组球势，固体表面上的液体根据表面形状进行分离。此外，电位参数会自动更新，以抑制自由能梯度的变化。其变化有助于将液体分子与固体表面分离。通过放置一组球势，固体表面上的液体根据表面形状进行分离。此外，电位参数会自动更新，以抑制自由能梯度的变化。其变化有助于将液体分子与固体表面分离。通过放置一组球势，固体表面上的液体根据表面形状进行分离。此外，电位参数会自动更新，以抑制自由能梯度的变化。