Estimation of solid-liquid coexistence curve for coarse-grained water models through reliable free energy method

VK Sinha, AK Metya, CK Das - Fluid Phase Equilibria, 2024 - Elsevier
The anomalies properties of water have been interpreted theoretically using several all-atom
and coarse-grained water models. Here we use a robust and traditional free energy
approach to develop the solid-liquid coexistence curve for water using coarse-grained
monatomic mW and machine-learned bond order potential (ML-BOP) water models. We
employ the pseudo-supercritical thermodynamic path in combining multiple histogram
reweighting (MHR) and Gibbs-Duhem integration. The ML-BOP model has a broad density …
以上显示的是最相近的搜索结果。 查看全部搜索结果