Temperature and its control in molecular dynamics simulations

M Sri Harish, PK Patra - Molecular Simulation, 2021 - Taylor & Francis
The earliest molecular dynamics simulations relied on solving the Newtonian or equivalently
the Hamiltonian equations of motion for a system. While pedagogically very important as the …

Hyperbolic heat conduction, effective temperature, and third law for nonequilibrium systems with heat flux

SL Sobolev - Physical review E, 2018 - APS
Some analogies between different nonequilibrium heat conduction models, particularly
random walk, the discrete variable model, and the Boltzmann transport equation with the …

Direct approach for the fluctuation-dissipation theorem under nonequilibrium steady-state conditions

K Komori, Y Enomoto, H Takeda, Y Michimura… - Physical Review D, 2018 - APS
The test mass suspensions of cryogenic gravitational-wave detectors such as the KAGRA
project are tasked with extracting the heat deposited on the optics. These suspensions have …

[HTML][HTML] Effective temperature in nonequilibrium state with heat flux using discrete variable model

SL Sobolev - Physics Letters A, 2017 - Elsevier
The effective temperature, which acts as a criterion for thermalization in systems with heat
flux, has been introduced on the bases of a relatively simple discrete variable model (DVM) …

Nonequilibrium molecular dynamics method based on coarse-graining formalism: Application to a nonuniform temperature field system

M Uranagase, S Ogata - Physical Review E, 2021 - APS
A nonequilibrium molecular dynamics method is proposed to produce nonequilibrium states
flexibly. In this method, virtual points are set in a simulation box, and coarse-grained …

Thermal transport properties of one-dimensional Φ4 chains with colliding particles

S Bhattacharyya, PK Patra - Communications in Nonlinear Science and …, 2020 - Elsevier
We modify the one-dimensional Φ 4 chain to study the role of collisions on its thermal
transport properties. The Hamiltonian of the modified chain, termed as the Φ 4C chain …

Does equilibrium or nonequilibrium molecular dynamics correctly simulate thermal transport properties of carbon nanotubes?

IL Chang, CS Li, GS Wang, CL Wu, CW Chang - Physical Review Materials, 2020 - APS
There has been a lot of debate on whether non-Fourier thermal conduction can be observed
in quasi-one-dimensional materials such as carbon nanotubes (CNTs) and, additionally …

Zeroth Law investigation on the logarithmic thermostat

PK Patra, B Bhattacharya - Scientific reports, 2018 - nature.com
Abstract The Zeroth Law implies that the three systems, each separately in equilibrium and
having the same temperature, must remain so when brought in pairwise or simultaneous …

Effect of Collisions on Properties of Nonequilibrium Steady State of Harmonic Chains with Alternating Masses

S Bhattacharyya, PK Patra - … and Experimental Mechanics, Vol—I: Select …, 2022 - Springer
Low dimensional nonequilibrium steady-state (NESS) systems are essential in
understanding the microscopic origins of macroscopic laws. A one-dimensional chain …

Generalization of the Wall theorem to out-of-equilibrium conditions

I Urrutia, IE Paganini, C Pastorino - The Journal of Chemical Physics, 2019 - pubs.aip.org
The well-known Wall theorem states a simple and precise relation among temperature,
pressure, and density of a fluid at contact with a confining hard wall in thermodynamic …