Statistical Mechanics of Nonequilbrium Liquids

Morriss, P Gary; Evans, Jonathan D.

doi:10.26530/oapen_459733

Cited by 46 publications

(69 citation statements)

References 40 publications

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“…constant current). Simulating at constant stress might offer new physical insights [9][10][11], but requires some sort of feedback or "constrained simulations" [12][13][14]. While equilibrium properties are defined by the Boltzmann factor and thus energies, the situation is different for dynamics breaking detailed balance since the characteristics of the ensuing non-equilibrium steady state do depend on these dynamics.…”

Section: Introductionmentioning

confidence: 99%

Thermodynamic formalism for transport coefficients with an application to the shear modulus and shear viscosity

Palmer

Speck

2017

The Journal of Chemical Physics

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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.

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Section: Introductionmentioning

confidence: 99%

Thermodynamic formalism for transport coefficients with an application to the shear modulus and shear viscosity

Palmer

Speck

2017

The Journal of Chemical Physics

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“…A primary limitation of our method is the assumption that the nonequilibrium phase space distribution function can be expanded as a power series of the affinity. Critics of Kubo's nonlinear response theory have pointed out that for many transport processes, such expansions do not exist [56,57]. Indeed, a perturbative treatment breaks down when long-range or long-time correlations exist in a system in the thermodynamic limit.…”

Section: Discussionmentioning

confidence: 99%

Nonlinear transport coefficients from large deviation functions

Gao

Limmer

2019

The Journal of Chemical Physics

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Nonlinear response occurs naturally when a strong perturbation takes a system far from equilibrium. Despite of its omnipresence in nanoscale systems, it is difficult to predict in a general and efficient way. Here we introduce a way to compute arbitrarily high order transport coefficients of stochastic systems, using the framework of large deviation theory. Leveraging time reversibility in the microscopic dynamics, we relate nonlinear response to equilibrium multi-time correlation functions among both time reversal symmetric and asymmetric observables, which can be evaluated from derivatives of large deviation functions. This connection establishes a thermodynamic-like relation for nonequilibrium response and provides a practical route to its evaluation, as large deviation functions are amenable to importance sampling. We demonstrate the generality and efficiency of this method in predicting transport coefficients in single particle systems and an interacting system exhibiting thermal rectification. arXiv:1812.01470v2 [cond-mat.stat-mech]

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“…ξ Pec =100 tially mitigated by turning off the thermostat along one (the flow) or two (the flow and gradient) directions: the modified thermostats work at lowγ only. However, we do not recommend using this technique as it introduces additional spatial inhomogeneities in the system [49,52]. Better performances can be obtained instead by coupling the system to a Langevin thermostat that acts on the peculiar velocity.…”

Section: B Steady Shear With Langevin Dynamicsmentioning

confidence: 99%

“…Indeed, as noted in Refs. [52] and [49], particles should not be able to sense when they cross box boundaries, so as to avoid surface effects. The problem can be mitigated by turning off the thermostat for all those pairs of particles that are on different sides of the boundary [70][71][72].…”

Section: Steady Shear With the Modified Dpdmentioning

confidence: 99%

On the effect of the thermostat in non-equilibrium molecular dynamics simulations

2018

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The numerical investigation of the statics and dynamics of systems in non-equilibrium in general, and under shear flow in particular, has become more and more common. However, not all the numerical methods developed to simulate equilibrium systems can be successfully adapted to out-of-equilibrium cases. This is especially true for thermostats. Indeed, even though thermostats developed to work under equilibrium conditions sometimes display good agreement with rheology experiments, their performance rapidly degrades beyond weak dissipation and small shear rates. Here we focus on gauging the relative performances of three thermostats, Langevin, dissipative particle dynamics, and Bussi-Donadio-Parrinello under varying parameters and external conditions. We compare their effectiveness by looking at different observables and clearly demonstrate that choosing the right thermostat (and its parameters) requires a careful evaluation of, at least, temperature, density and velocity profiles. We also show that small modifications of the Langevin and DPD thermostats greatly enhance their performance in a wide range of parameters.

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Statistical Mechanics of Nonequilbrium Liquids

Cited by 46 publications

References 40 publications

Thermodynamic formalism for transport coefficients with an application to the shear modulus and shear viscosity

Thermodynamic formalism for transport coefficients with an application to the shear modulus and shear viscosity

Nonlinear transport coefficients from large deviation functions

On the effect of the thermostat in non-equilibrium molecular dynamics simulations

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