48 citations · 88 across the 11 of their papers we have counts for
14 papers
Multiscale modelling of thermally stressed superelastic polyimide
Jerome Samuel S, Puneet Kumar Patra, Md Rushdie Ibne Islam
Many thermo-mechanical processes, such as thermal expansion and stress relaxation, originate at the atomistic scale. We develop a sequential multiscale approach to study thermally…
Thermal transport characteristics of Fermi-Pasta-Ulam chains undergoing soft-sphere type collisions
Sankhadeep Bhattacharyya, Puneet Kumar Patra
We show numerically that including soft-sphere type collisions in the celebrated Fermi-Pasta-Ulam () chain completely alters the thermal transport characteristics. The resulti…
Temperature and its control in molecular dynamics simulations
M Sri Harish, Puneet Kumar Patra
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…
Consistent evaluation of continuum scale properties of Graphene
Sourabh S Gandhi, Puneet Kumar Patra
We handshake statistical mechanics with continuum mechanics to develop a methodology for consistent evaluation of the continuum scale properties of graphene. The scope is kept limi…
A simple generalization of Prandtl-Tomlinson model to study nanoscale rolling friction
Avirup Sircar, Puneet Kumar Patra
Prandtl-Tomlinson (PT) model has been very successful in explaining nanoscale friction in a variety of situations. However, the simplistic PT model, on account of having a point ma…
Thermal Conduction in one dimensional chains with colliding particles
Sankhadeep Bhattacharyya, Puneet Kumar Patra
This work relaxes the assumption of point particles prevalent in the study of thermal transport characteristics in chains. The particles of the modified chain, henceforth ter…
Heat pump without particle transport or external work on the medium achieved by differential thermostatting of the phase space
Puneet Kumar Patra, Baidurya Bhattacharya
We propose a new mechanism that enables heat flow from a colder region to a hotter region without necessitating either particle transport or external work on the conductor, thereby…
Two-dimensional time-reversible ergodic maps with provisions for dissipation
Puneet Kumar Patra
A new discrete time-reversible map of a unit square onto itself is proposed. The map comprises of piecewise linear two-dimensional operations, and is able to represent the macrosco…
The Equivalence of Dissipation from Gibbs' Entropy Production with Phase-Volume Loss in Ergodic Heat-Conducting Oscillators
Puneet Kumar Patra, William Graham Hoover, Carol Griswold Hoover +1
Gibbs' thermodynamic entropy is given by the logarithm of the phase volume, which itself responds to heat transfer to and from thermal reservoirs. We compare the thermodynamic diss…
Equilibrium free energy differences at different temperatures from a single set of nonequilibrium transitions
Puneet Kumar Patra, Baidurya Bhattacharya
Crook's Fluctuation Theorem and Jarzynski equality are immensely powerful tools in obtaining equilibrium properties through non-equilibrium transition between two equilibrium state…
Ergodic Time-Reversible Chaos for Gibbs' Canonical Oscillator
William Graham Hoover, Julien Clinton Sprott, Puneet Kumar Patra
Nosé's pioneering 1984 work inspired a variety of time-reversible deterministic thermostats. Though several groups have developed successful doubly-thermostated models, single-ther…
Improving the ergodic characteristics of thermostats using higher order temperatures
Puneet Kumar Patra, Baidurya Bhattacharya
Most deterministic schemes for controlling temperature by kinetic variables (NH thermsotat), configurational variables (BT thermostat) and all phase space variables (PB thermostat)…
Approximating the entire spectrum of nonequilibrium steady state distributions using relative entropy: An application to thermal conduction
Puneet Kumar Patra, Marc Meléndez, Baidurya Bhattacharya
We show that distribution functions of nonequilibrium steady states (NESS) evolving under a slowly varying protocol can be accurately obtained from limited data and the closest kno…
Non-Ergodicity of Nose-Hoover chain thermostat in computationally achievable time
Puneet Kumar Patra, Baidurya Bhattacharya
The widely used Nose-Hoover chain (NHC) thermostat in molecular dynamics simulations is generally believed to impart the canonical distribution as well as quasi- (i.e., space filli…