Efficient Determination of Water/Ice Phase Diagram through Isenthalpic-Isobaric Molecular Dynamics Simulations.

• Tác giả: Luís Fernando Mercier Franco, Pedro de Alcântara Pessôa Filho, Amadeu K Sum, Arthur Benigno Weidmann
• Ngôn ngữ: eng
• Ký hiệu phân loại: 338.4561 Secondary industries and services
• Thông tin xuất bản: United States : The journal of physical chemistry. B , 2025
• Bộ sưu tập: NCBI
• ID: 743549

Tóm tắt

Predicting the water phase diagram is a powerful way to evaluate water models through molecular simulations. Equilibrium points are usually obtained through free energy calculations or direct coexistence simulations in the