相关论文: Isoconfigurational thermostat
A new configurational temperature thermostat suitable for molecules with holonomic constraints is derived. This thermostat has a simple set of motion equations, can generate the canonical ensemble in both position and momentum space, acts…
Nonequilibrium molecular dynamics simulations often use mechanisms called thermostats to regulate the temperature. A Hamiltonian is presented for the case of the isoenergetic (constant internal energy) thermostat corresponding to a tunable…
Deterministic thermostats are frequently employed in non-equilibrium molecular dynamics simulations in order to remove the heat produced irreversibly over the course of such simulations. The simplest thermostat is the Gaussian thermostat,…
In order to increase the efficiency of the computer simulation of biological molecules, it is very common to impose holonomic constraints on the fastest degrees of freedom; normally bond lengths, but also possibly bond angles. However, as…
Thermostats are dynamical equations used to model thermodynamic variables such as temperature and pressure in molecular simulations. For computationally intensive problems such as the simulation of biomolecules, we propose to average over…
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 total energy is preserved in these simulations, they…
A general formalism is developed for constructing modified Hamiltonian dynamical systems which preserve a canonical equilibrium distribution by adding a time evolution equation for a single additional thermostat variable. When such systems…
We consider and compare four Hamiltonian formulations of thermostated mechanics, three of them kinetic, and the other one configurational. Though all four approaches ``work'' at equilibrium, their application to many-body nonequilibrium…
We introduce a new microcanonical dynamics for a large class of Ising systems isolated or maintained out of equilibrium by contact with thermostats at different temperatures. Such a dynamics is very general and can be used in a wide range…
Dynamical equations describing physical systems at statistical equilibrium are commonly extended by mathematical tools called "thermostats". These tools are designed for sampling ensembles of statistical mechanics. We propose a dynamic…
A well-established numerical technique to study the dynamics of spin systems in which symmetries and conservation laws play an important role is to microcanonically integrate their reversible equations of motion, obtaining thermalization…
Microcanonical equations for several thermodynamic properties of a system, suitable for molecular dynamics simulations, are derived from the nonextensive Tsallis entropy functional. Two possible definitions of temperature, the usual one and…
The principle of least action seems not to lead to equations describing the motion consistent with the physical behaviour, for non-holonomic constraints. Here, a response is proposed for this fundamental problem in Mathematical Physics.…
With this work we present two new methods for the generation of thermostated, manifestly Hamiltonian dynamics and provide corresponding illustrations. The basis for this new class of thermostats are the peculiar thermodynamics as exhibited…
Recent theoretical advances show that the temperature of a system in equilibriumcan be measured from static snapshots of its constituents' instantaneous configurations, withoutregard to their dynamics. We report the first measurements of…
We investigate the phase space structure and dynamics of a Hamiltonian isokinetic thermostat, for which ergodic thermostat trajectories at fixed (zero) energy generate a canonical distribution in configuration space. Model potentials…
The hydrodynamic equation governing the homogeneous time evolution of the temperature in a model of confined granular gas is studied by means of the Enskog equation. The existence of a normal solution of the kinetic equation is assumed as a…
We study the transition probabilities of a two-point measurement on a quantum system, initially prepared in a thermal state. We find two independent constraints on the difference between transition probabilities when the system is prepared…
A paradigm for isothermal, mechanical rectification of stochastic fluctuations is introduced in this paper. The central idea is to transform energy injected by random perturbations into rigid-body rotational kinetic energy. The prototype…
Considerable research has led to ergodic isothermal dynamics which can replicate Gibbs' canonical distribution for simple ( small ) dynamical problems. Adding one or two thermostat forces to the Hamiltonian motion equations can give an…