Atomic versus molecular description of transport properties in polyatomic fluids: n-butane as an illustration

Abstract Different momentum and energy-current autocorrelation functions are obtained in polyatomic fluids depending upon whether the individual atomic contributions of mass, linear momentum and energy are supposed to be localized at the atomic or at the molecular centre of mass positions. Both approaches lead, however, to identical correlation-function time integrals, so that consistent expressions of the usual transport coefficients (shear viscosity and heat conductivity) are obtained. This is illustrated by a molecular dynamics simulation of liquid n-butane.

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