The Integrated Coordination Numbers of Water-Methanol Mixtures With different Water Models
The interaction and properties of water-methanol mixtures with various water models (includingTIP3P,TIP4P,and TIP5P)are performed by means of molecular dynamics simulations.Compared with integrated coordination of TIP4P-Methanol and TIP5P-Methanol,the integrated coordination of TIP3P-Methanol with the increase of methanol quality score sharply.
Water modelMethanolIntegrated coordination numbers
NETL
NSTL
万方数据
维普
