论文标题
纳米限制水的介电特性：典型的热凝方法
Dielectric properties of nano-confined water: a canonical thermopotentiostat approach
论文作者
论文摘要
我们引入了一种新型的方法，可以在恒温和施加的电势下对规范集合进行采样。我们的方法可以直接实施到任何密度功能理论代码中。使用热元静脉分子动力学模拟，我们可以计算纳米限制水的介电常数，而无需对介电体积进行任何假设。与从极化波动中计算介电特性的常用方法相比，我们的热容性技术将所需的计算时间降低了两个数量级。
We introduce a novel approach to sample the canonical ensemble at constant temperature and applied electric potential. Our approach can be straightforwardly implemented into any density-functional theory code. Using thermopotentiostat molecular dynamics simulations allows us to compute the dielectric constant of nano-confined water without any assumptions for the dielectric volume. Compared to the commonly used approach of calculating dielectric properties from polarization fluctuations, our thermopotentiostat technique reduces the required computational time by two orders of magnitude.
