High precision determination of the melting points of water TIP4P/2005 and water TIP4P/Ice models by the direct coexistence technique

• Published in: The Journal of chemical physics Vol. 147; no. 24; p. 244506
• Main Authors: Conde, M M, Rovere, M, Gallo, P
• Format: Journal Article
• Language: English
• Published: United States 28.12.2017
• ISSN: 1089-7690
• DOI: 10.1063/1.5008478

An exhaustive study by molecular dynamics has been performed to analyze the factors that enhance the precision of the technique of direct coexistence for a system of ice and liquid water. The factors analyzed are the stochastic nature of the method, the finite size effects, and the influence of the initial ice configuration used. The results obtained show that the precision of estimates obtained through the technique of direct coexistence is markedly affected by the effects of finite size, requiring systems with a large number of molecules to reduce the error bar of the melting point. This increase in size causes an increase in the simulation time, but the estimate of the melting point with a great accuracy is important, for example, in studies on the ice surface. We also verified that the choice of the initial ice I configuration with different proton arrangements does not significantly affect the estimate of the melting point. Importantly this study leads us to estimate the melting point at ambient pressure of two of the most popular models of water, TIP4P/2005 and TIP4P/Ice, with the greatest precision to date.