Document Detail

Effect of kinetic and configurational thermostats on calculations of the first normal stress coefficient in nonequilibrium molecular dynamics simulations.
MedLine Citation:
PMID:  23214906     Owner:  NLM     Status:  In-Data-Review    
Thermostats for homogeneous nonequilibrium molecular dynamics simulations are usually designed to control the kinetic temperature, but it is now possible control any combination of many different types of temperature, including the configurational and kinetic temperatures and their directional components. It is well known that these temperatures can become unequal in homogeneously thermostatted shearing steady states. The microscopic expressions for these temperatures are all derived from equilibrium distribution functions, and it is pertinent to ask, what are the consequences of using these equilibrium microscopic expressions for temperature in thermostats for shearing nonequilibrium steady states? Here we show that the answer to this question depends on which properties are being investigated. We present numerical results showing that the value of the zero shear rate viscosity obtained by extrapolating results of nonequilibrium molecular dynamics simulations of shearing steady states is the same, regardless of the type of temperature that is controlled. It also agrees with the value obtained from the equilibrium stress autocorrelation function via the Green-Kubo relation. However, the values of the limiting zero shear rate first normal stress coefficient obtained from nonequilibrium molecular dynamics simulations of shearing steady states are strongly dependent on the choice of temperature being controlled. They also differ from the value of the first normal stress coefficient that is calculated from the equilibrium stress autocorrelation function. We show that even when all of the directional components of the kinetic and configurational temperatures are simultaneously controlled to the same value, the agreement with the result obtained from the equilibrium stress autocorrelation function is poor.
Peter J Daivis; Benjamin A Dalton; Tetsuya Morishita
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Publication Detail:
Type:  Journal Article     Date:  2012-11-16
Journal Detail:
Title:  Physical review. E, Statistical, nonlinear, and soft matter physics     Volume:  86     ISSN:  1550-2376     ISO Abbreviation:  Phys Rev E Stat Nonlin Soft Matter Phys     Publication Date:  2012 Nov 
Date Detail:
Created Date:  2012-12-11     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101136452     Medline TA:  Phys Rev E Stat Nonlin Soft Matter Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  056707     Citation Subset:  IM    
School of Applied Sciences, RMIT University, GPO Box 2476, Melbourne, Victoria 3001, Australia.
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