论文标题
纳米夹层水的介电性能从始于热点静脉分子动力学
Dielectric properties of nanoconfined water from ab initio thermopotentiostat molecular dynamics
论文作者
论文摘要
我们讨论如何包括我们最近提出的热点静脉技术[Phys。莱特牧师。 126，136803（2021）]进入任何现有的缩写分子动力学（AIMD）套件。使用恒定电极电势的典型NVTφ集合中的热量静脉AIMD模拟，我们计算了第一原理的界面水和界面水的介电响应。
We discuss how to include our recently proposed thermopotentiostat technique [Phys. Rev. Lett. 126, 136803 (2021)] into any existing ab initio molecular dynamics (AIMD) package. Using thermopotentiostat AIMD simulations in the canonical NVTΦ ensemble at constant electrode potential, we compute the polarization bound charge and dielectric response of interfacial water from first principles.
