测量线张力：分子动力学液滴脱离过程中的热力学积分
Measuring line tension: thermodynamic integration during detachment of a molecular dynamics droplet
AI总结：
本研究提出线张力可解释为单位接触线长度的自由能，并通过分子动力学模拟液滴脱离过程，采用热力学积分方法获得线张力随接触角的变化，结果与文献吻合，验证了该方法在三相界面处的有效性。
摘要：
接触线（CL）是固相、液相和气相三相交汇之处，杨氏方程描述了这三相之间界面张力的宏观力平衡。这些界面张力与界面周围出现的纳米尺度应力不均匀性相关，对于弯曲的接触线，例如三维液滴，杨氏方程中必须包含另一种力，即线张力。线张力的单位为力，方向平行于接触线，其作用是将接触线周围的额外应力不均匀性纳入力平衡之中。鉴于这一特性，Bey等人[J. Chem. Phys. \ extbf{152}, 094707 (2020)]报道了一种从分子动力学（MD）模拟中提取线张力值$\ aul$的力学方法。在本研究中，我们展示了线张力的一种新颖的热力学解释，即将其视为单位接触线长度的自由能，并基于这一解释，通过对准二维液滴从固体表面准静态脱离过程的分子动力学模拟，我们获得了$\ aul$值随接触角变化的函数关系。该模拟方案被认为是热力学积分方法的扩展，该方法先前曾用于通过脱离过程计算固-液和固-气界面张力，此处将其扩展到三相体系。所得结果与Bey等人的结果吻合良好，验证了热力学积分在三相界面处的有效性。
英文摘要：
The contact line (CL) is where solid, liquid and vapor phases meet, and Young's equation describes the macroscopic force balance of the interfacial tensions between these three phases. These interfacial tensions are related to the nanoscale stress inhomogeneity appearing around the interface, and for curved CLs, eg a three-dimensional droplet, another force known as the line tension must be included in Young's equation. The line tension has units of force, acting parallel to the CL, and is required to incorporate the extra stress inhomogeneity around the CL into the force balance. Considering this feature, Bey et al. [J. Chem. Phys. \textbf{152}, 094707 (2020)] reported a mechanical approach to extract the value of line tension $\taul$ from molecular dynamics (MD) simulations. In this study, we show a novel thermodynamics interpretation of the line tension as the free energy per CL length, and based on this interpretation, through MD simulations of a quasi-static detachment process of a quasi-two-dimensional droplet from a solid surface, we obtained the value $\taul$ as a function of the contact angle. The simulation scheme is considered to be an extension of a thermodynamic integration method, previously used to calculate the solid-liquid and solid-vapor interfacial tensions through a detachment process, extended here to the three phase system. The obtained value agreed well with the result by Bey et al. and show the validity of thermodynamic integration at the three-phase interface.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
