6533b7d6fe1ef96bd1267184
RESEARCH PRODUCT
Thermodynamic formalism for transport coefficients with an application to the shear modulus and shear viscosity.
Thomas SpeckThomas Palmersubject
PhysicsCoupling strengthStatistical Mechanics (cond-mat.stat-mech)Shear viscosityGeneral Physics and AstronomyFOS: Physical sciences02 engineering and technologyMechanics021001 nanoscience & nanotechnology01 natural sciencesShear modulusCondensed Matter::Soft Condensed MatterPhysics::Fluid DynamicsFormalism (philosophy of mathematics)0103 physical sciencesBrownian dynamicsPhysical and Theoretical Chemistry010306 general physics0210 nano-technologyCondensed Matter - Statistical Mechanicsdescription
We discuss Onsager's thermodynamic formalism for transport coefficients and apply it to the calculation of the shear modulus and shear viscosity of a monodisperse system of repulsive particles. We focus on the concept of extensive "distance" and intensive "field" conjugated via a Fenchel-Legendre transform involving a thermodynamic(-like) potential, which allows to switch ensembles. Employing Brownian dynamics, we calculate both the shear modulus and the shear viscosity from strain fluctuations and show that they agree with direct calculations from strained and non-equilibrium simulations, respectively. We find a dependence of the fluctuations on the coupling strength to the strain reservoir, which can be traced back to the discrete-time integration. These results demonstrate the viability of exploiting fluctuations of extensive quantities for the numerical calculation of transport coefficients.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2016-12-07 | The Journal of chemical physics |