Sensitivity analysis of water thermodynamics

摘要: Sensitivity analysis in various thermodynamic properties of liquid water is performed based on two flexible three‐site models. It found that the determinative factors for Helmholtz free energy and system internal are gas‐phase O–H bond length Lennard‐Jones radius. The radius also plays a predominating role evaluating pressure. On other hand, statistical entropy, heat capacity at constant volume, thermal pressure coefficient mainly controlled by parameters relating to stretching. In addition, Kirkwood Gk factor quite sensitive cutoff reaction field geometry. This study helps understand thermodynamics provides useful hints further improving current