Time-reversible deterministic thermostats

Hoover, William G.; Aoki, Kenichiro; Hoover, Carol Griswold; Groot, Stephanie V De

doi:10.1016/j.physd.2003.09.016

Cited by 46 publications

(48 citation statements)

References 18 publications

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“…In the present work we implement an extension of the Hatano and Jou simulation to a two-dimensional few-body system based on the φ 4 model [19,22], as described in the following section.…”

Section: Jou's Thermometric Experimentsmentioning

confidence: 99%

“…It can also display considerable phasespace dimensionality loss [19], establishing the fractal nature of the phase-space distribution function. Because the loss can exceed the phase-space dimensionality associated with the thermostating particles, a fractal distribution for the interior Newtonian part of a driven nonequilibrium system is implied by these results.…”

Section: Introductionmentioning

confidence: 99%

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Nonequilibrium temperature and thermometry in heat-conductingϕ4models

Hoover

2008

Phys. Rev. E

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We analyze temperature and thermometry for simple nonequilibrium heat-conducting models.We also show in detail, for both two-and three-dimensional systems, that the ideal gas thermometer corresponds to the concept of a local instantaneous mechanical kinetic temperature. For the φ 4 models investigated here the mechanical temperature closely approximates the local thermodynamic equilibrium temperature. There is a significant difference between kinetic temperature and the nonlocal configurational temperature. Neither obeys the predictions of extended irreversible thermodynamics. Overall, we find that kinetic temperature, as modeled and imposed by the Nosé-Hoover thermostats developed in 1984, provides the simplest means for simulating, analyzing, and understanding nonequilibrium heat flows.

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“…In the present work we implement an extension of the Hatano and Jou simulation to a two-dimensional few-body system based on the φ 4 model [19,22], as described in the following section.…”

Section: Jou's Thermometric Experimentsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Nonequilibrium temperature and thermometry in heat-conductingϕ4models

Hoover

2008

Phys. Rev. E

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“…To make all this concrete, we consider a system with two boundary regions connected to hot and cold heat baths respectively, as proposed in [17]. The variables in boundary regions 1 and 2 are denoted by q B1 , q B2 , with similar notation for the corresponding momenta.…”

Section: Separate Thermostats and Multiple Temperature Simulationmentioning

confidence: 99%

“…We do not present detailed numerical comparisons with alternatives at this time, but we have studied this generalized partial thermostatting technique for a simple application which is similar to the example of [17]. A monatomic Lennard-Jones chain was set up as a combination of three parts: hot bath (100 atoms), cold bath (500 atoms) and the dynamics in between (100 atoms), which is typically a heat conduction test in the context of non-equilibrium statistical mechanics.…”

Section: Partial Thermostatting Dynamics With Multi-temperature Controlmentioning

confidence: 99%

“…We first survey our recent work aimed at designing better projective dynamical thermostatting methods based on extended Hamiltonians and associated volume preserving, time-reversible integrators. We then propose an alternative formulation for pre-equilibrium modelling of systems with a temperature gradient as discussed in [17]. Some preliminary experiments are also included.…”

Section: Introductionmentioning

confidence: 99%

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Molecular Simulation in the Canonical Ensemble and Beyond

Jia¹,

Leimkuhler

2007

ESAIM: M2AN

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Abstract. In this paper, we discuss advanced thermostatting techniques for sampling molecular systems in the canonical ensemble. We first survey work on dynamical thermostatting methods, including the Nosé-Poincaré method, and generalized bath methods which introduce a more complicated extended model to obtain better ergodicity. We describe a general controlled temperature model, projective thermostatting molecular dynamics (PTMD) and demonstrate that it flexibly accommodates existing alternative thermostatting methods, such as Nosé-Poincaré, Nosé-Hoover (with or without chains), Bulgac-Kusnezov, or recursive Nosé-Poincaré Chains. These schemes offer possible advantages for use in computing thermodynamic quantities, and facilitate the development of multiple time-scale modelling and simulation techniques. In addition, PTMD advances a preliminary step toward the realization of true nonequilibrium motion for selected degrees of freedom, by shielding the variables of interest from the artificial effect of thermostats. We discuss extension of the PTMD method for constant temperature and pressure models. Finally, we demonstrate schemes for simulating systems with an artificial temperature gradient, by enabling the use of two temperature baths within the PTMD framework.Mathematics Subject Classification. 74A25, 82C80.

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Thermal Conduction in One-Dimensional $$\varPhi ^4$$ Chains with Colliding Particles

Bhattacharyya

Patra

2020

Recent Advances in Computational Mechanics and Simulations

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Time-reversible deterministic thermostats

Cited by 46 publications

References 18 publications

Nonequilibrium temperature and thermometry in heat-conductingϕ4models

Nonequilibrium temperature and thermometry in heat-conductingϕ4models

Molecular Simulation in the Canonical Ensemble and Beyond

Thermal Conduction in One-Dimensional $$\varPhi ^4$$ Chains with Colliding Particles

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