相关论文: Isoconfigurational thermostat
A simple deterministic and time reversal invariant type of thermostat is proposed to be used for computer simulations of classical systems. It acts on collisions with the walls of the container exclusively. It maps the incoming and outgoing…
We demonstrate that the configurational temperature formalism can be derived from the classical hypervirial theorem, and introduce a hierarchy of hyperconfigurational temperature definitions, which are particularly well suited for…
We propose a new description of dynamics of autonomous mechanical systems which includes the momentum-velocity relation. This description is formulated as a variational principle of virtual action more complete than the Hamilton Principle.…
We formulate a canonical quantization of Equilibrium Thermodynamics by applying Dirac's theory of constrained systems. Thermodynamic variables are treated as conjugate pairs of coordinates and momenta, allowing extensive and intensive…
A logarithmic oscillator (in short, log-oscillator) behaves like an ideal thermostat because of its infinite heat capacity: when it weakly couples to another system, time averages of the system observables agree with ensemble averages from…
Thermostats are dynamic equations used to model thermodynamic variables in molecular dynamics. The applicability of thermostats is based on the ergodic hypothesis. The most commonly used thermostats are designed according to the…
Sampling from flat energy or density distributions has proven useful in equilibrating complex systems with large energy barriers. Several thermostats and barostats are presented to sample these flat distributions by molecular dynamics.…
We present a method for sampling microscopic configurations of a physical system distributed according to a canonical (Boltzmann-Gibbs) measure, with a constraint holding in average. Assuming that the constraint can be controlled by the…
The dynamics of short 1D nonlinear Hamiltonian chains is analyzed numerically at different temperatures (energy per particle). The boundary temperature $T_b$ separating the regular (quasiperiodic) and the stochastic (chaotic) chain motion…
We consider the roaming mechanism for chemical reactions under the nonholonomic constraint of constant kinetic energy. Our study is carried out in the context of the Hamiltonian isokinetic thermostat applied to Chesnavich's model for an…
A dilute gas of particles with short range interactions is considered in a shearing stationary state. A Gaussian thermostat keeps the total kinetic energy constant. For infinitely many particles it is shown that the thermostat becomes a…
Most deterministic schemes for controlling temperature by kinetic variables (NH thermsotat), configurational variables (BT thermostat) and all phase space variables (PB thermostat) are non-ergodic for systems with a few degrees of freedom.…
An analytical method to compute thermodynamic properties of a given Hamiltonian system is proposed. This method combines ideas of both dynamical systems and ensemble approaches to thermodynamics, providing de facto a possible alternative to…
We present a new and improved method for simultaneous control of temperature and pressure in molecular dynamics simulations with periodic boundary conditions. The thermostat-barostat equations are build on our previously developed…
We study the hydrodynamic limit for the isothermal dynamics of an anharmonic chain under hyperbolic space-time scaling under varying tension. The temperature is kept constant by a contact with a heat bath, realised via a stochastic…
Thermodynamical arguments are known to be useful in the construction of physically motivated Lyapunov functionals for nonlinear stability analysis of spatially homogeneous equilibrium steady states in thermodynamically isolated systems.…
Hamiltonian mechanics can be used to constrain temperature simultaneously with energy. We illustrate the interesting situations that develop when two different temperatures are imposed within a composite Hamiltonian system. The model…
We show how statistical thermodynamics can be formulated in situations in which thermodynamics applies, while equilibrium statistical mechanics does not. A typical case is, in the words of Landau and Lifshitz, that of partial (or…
Microcanonical statistics can be well applied to non-extensive systems like nuclei, atomic clusters and systems at phase transitions of first order with inhomogeneous configurations like phase separation. No thermodynamic limit has to be…
Ability of dynamical systems to relax to equilibrium has been investigated since the invention of statistical mechanics, which establishes the connection between dynamics of many-body Hamiltonian systems and phenomenological thermodynamics.…