FE-CLIP: A tool for the calculation of the solid–liquid interfacial free energ

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.

在制造业中，预测复杂固液界面间的粘附功已成为一项核心需求。FE-CLIP提供了一套评估固液界面粘附功的标准化流程，其通过调用分子动力学模拟代码的子例程实现。当将FE-CLIP应用于固液界面时，该方法借助一组球形势场，可依据固体表面的形貌将液体分子从其表面分离。针对聚合物接枝表面等具备复杂结构的固体表面，该方法展现出高效的计算性能。为便于FE-CLIP适配各类固液界面场景，研究引入了可更新势场参数的自适应方案，以及积分点自动细化机制。为验证所提方法的可靠性，我们将FE-CLIP应用于聚合物接枝金表面的水分离任务，通过抑制自由能梯度的波动（这一操作对精准数值积分至关重要），最终证明该方法可输出可靠的计算结果。

搜集汇总

背景与挑战

背景概述

该数据集聚焦于FE-CLIP工具，这是一个用于计算固液界面自由能的专业工具，通过分子动力学模拟评估固液表面粘附功。其特点包括适用于复杂结构表面（如聚合物接枝表面），并采用自适应参数更新和积分点自动细化技术以提高计算精度和适用性。