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Chemometric study of liquid water simulations. I. The parameters of the TIP4P model potential
Author(s) -
Hernandes Marcelo Zaldini,
Da Silva João Bosco P.,
Longo Ricardo L.
Publication year - 2003
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.10273
Subject(s) - monte carlo method , molecular dynamics , water model , chemistry , radial distribution function , pair potential , principal component analysis , thermodynamics , enthalpy , statistical physics , computational chemistry , statistics , mathematics , physics
The multivariate chemometric techniques two level factorial design (TLFD) and principal component analysis (PCA) were used to investigate the TIP4P model potential behavior with respect to perturbations on all intermolecular interaction parameters. The effects of these perturbations were calculated for the enthalpy of vaporization, the density, the first maximum of the radial distribution functions of the OH and OO pairs, and the second maximum of the radial distribution function of the OH pair obtained from Monte Carlo simulations of liquid water at 25°C. The principal effects were quantified and rationalized in terms of the pair‐wise interaction potential of the TIP4P model. They also corroborate previously published sensitivity analysis results using molecular dynamics and other model potentials. In addition, significant interaction effects between some parameters of the TIP4P model potential were observed and quantified, which hardly could be obtained without such a statistic approach. These interaction effects are very regular and systematic, and their behavior has not been encountered in other chemometric studies and cannot be rationalized in terms of the functional form of the pair‐wise potential. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 973–981, 2003