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Title: Filtered stress autocorrelation functions of liquid water models
Authors: Medina, J. S.
Prosmiti, R.
Villarreal, P.
Delgado-Barrio, G.
Alemán, J. V.
Gonzalez, B. 
Winter, G. 
UNESCO Clasification: 1206 Análisis numérico
Keywords: Stress autocorrelation functions
Viscosity calculation
Flexible water models
Issue Date: 2011
Journal: International Journal of Quantum Chemistry 
Conference: 14th European Workshop on Quantum Systems in Chemistry and Physics 
Abstract: Pressure autocorrelation functions of two models, SPC/E and SPC/Fw, ofpure liquid water are presented. Periodic boundary condition simulations, in themicrocanonical ensemble (NVE), of 256 molecules at room temperature are accomplishedfor both models. Green-Kubo relations are used over the stress tensor time series to extractviscosity properties of the system. Filtering of noise and signal in the numerical data isconsidered. Three steps are discussed to reach relevant physical data pertaining totransport coefficients calculations: (1) removing noise via Savitzky-Golay filters to smoothsignals, (2) fitting data by combining Kohlrausch type functions, (3) separating lowfrequency from high frequency behavior. On the latter resides the essential differencebetween rigid and flexible models. Considerations about the stress tensor structure inflexible case, and the physical meaning each part holds, are explained and used to showsimilarities in low frequency (librational/translational and cluster) motions present in bothmodels.
ISSN: 0020-7608
DOI: 10.1002/qua.22681
Source: International Journal of Quantum Chemistry [ISSN 0020-7608] ,v. 111 (2), p. 375-386
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