Department of Mechanical Science and Engineering, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois, 61801, USA.
J Chem Phys. 2012 Dec 7;137(21):214707. doi: 10.1063/1.4769297.
We develop thermodynamic state-dependent single-site isotropic coarse-grained potentials to predict the structure of water confined inside graphene slit-like channels by two multiscale simulation approaches: the coarse-grained molecular dynamics (CG-MD) and the empirical potential-based quasi-continuum theory (EQT). The structurally-consistent coarse-grained potentials for the CG-MD and EQT are systematically determined from the reference all-atom SPC/E water MD (AA-MD) results. For optimization of the CG-MD potentials, the relative entropy based coarse-graining method is used, and for determination of the EQT potentials, we develop a potential of mean force matching scheme. The optimized coarse-grained potentials are found to be dependent on the thermodynamic state. They are evaluated for their ability to predict the density profile of confined water, and it is found that the results obtained by the CG-MD and EQT simulations are in good agreement with the reference AA-MD results.
我们开发了热力学状态相关的单点各向同性粗粒化势能，通过两种多尺度模拟方法来预测水在石墨烯狭缝通道内的受限结构：粗粒化分子动力学（CG-MD）和基于经验势的准连续体理论（EQT）。从参考全原子 SPC/E 水 MD（AA-MD）结果出发，系统地确定了用于 CG-MD 和 EQT 的结构一致的粗粒化势能。为了优化 CG-MD 势能，使用了基于相对熵的粗粒化方法，而为了确定 EQT 势能，我们开发了一种平均力势匹配方案。发现优化后的粗粒化势能取决于热力学状态。评估了它们预测受限水密度分布的能力，发现 CG-MD 和 EQT 模拟得到的结果与参考 AA-MD 结果吻合良好。
