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Viscosity of liquid water from computer simulations with a polarizable potential model

Balucani, U; Brodholt, JP; Jedlovszky, P; Vallauri, R; (2000) Viscosity of liquid water from computer simulations with a polarizable potential model. PHYS REV E , 62 (2) 2971 - 2973.

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Abstract

The longitudinal and shear viscosity of water are calculated by molecular dynamics simulation with a polarizable potential model at room temperature. To overcome the difficulty of evaluating directly the stress autocorrelation function of a system with intrinsically many-body forces, we have resorted to the analysis of the wave-vector-dependent longitudinal and transverse-current correlation functions. In a memory function formalism, the generalized viscosity can be evaluated as a function of the wave vector k. By extrapolating to k=0, we find longitudinal and shear viscosity values in better agreement with the experimental value than the corresponding quantities evaluated by making use of a nonpolarizable potential model. This result points out that for a realistic reproduction of transport quantities, it is crucial to take into account many-body contributions to the interaction potential.

Type:Article
Title:Viscosity of liquid water from computer simulations with a polarizable potential model
Keywords:AUTOCORRELATION-FUNCTION
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Earth Sciences

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