相关论文: A Thermostat for Molecular Dynamics of Complex Flu…
Heat conduction phenomena are studied theoretically using computer simulation. The systems are crystal with nonlinear interaction, and fluid of hard-core particles. Quasi-one-dimensional system of the size of $L_x\times L_y\times L_z(L_z\gg…
We examine the formulation and numerical treatment of dissipative particle dynamics (DPD) and momentum-conserving molecular dynamics. We show that it is possible to improve both the accuracy and the stability of DPD by employing a pairwise…
Molecules like water have vibrational modes with a zero-point energy well above room temperature. As a consequence, classical molecular dynamics simulations of their liquids largely underestimate the energy of modes with a higher zero-point…
The meaning of temperature in nonequilibrium thermodynamics is considered by using a forced harmonic oscillator in a heat bath, where we have two effective temperatures for the position and the momentum, respectively. We invent a concrete…
We use nonequilibrium molecular dynamics to analyze and illustrate the qualitative differences between the one-thermostat and two-thermostat versions of equilibrium and nonequilibrium (heat-conducting) harmonic oscillators. Conservative…
A new Langevin-Verlet thermostat that preserves the fluctuation-dissipation relationship for discrete time steps, is applied to molecular modeling and tested against several popular suites (AMBER, GROMACS, LAMMPS) using a small molecule as…
Thermostated tethered harmonic lattices provide good illustrations of the phase-space dimensionality loss which occurs in the strange-attractor distributions characterizing stationary nonequilibrium flows. We use time-reversible…
We show that for any liquid or solid with strong correlation between its $NVT$ virial and potential-energy equilibrium fluctuations, the temperature is a product of a function of excess entropy per particle and a function of density,…
We consider the models of relaxational dynamics within the framework of Berendsen's and Nose-Hoover's thermostats. On studying the crucial case of ideal gas we come to the conclusion that both models mentioned above do not allow for…
A steady state of a granular gas with homogeneous granular temperature, no mass flow, and nonzero heat flux is studied. The state is created by applying an external position--dependent force or by enclosing the grains inside a curved…
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…
Thermal transport through nanosystems is central to numerous processes in chemistry, material sciences, electrical and mechanical engineering, with classical molecular dynamics as the key simulation tool. Here we focus on thermal junctions…
Molecular dynamics with the stochastic process provides a convenient way to compute structural and thermodynamic properties of chemical, biological, and materials systems. It is demonstrated that the virtual dynamics case that we proposed…
We present a new algorithm for isothermal-isobaric molecular-dynamics simulation. The method uses an extended Hamiltonian with an Andersen piston combined with the Nos'e-Poincar'e thermostat, recently developed by Bond, Leimkuhler and Laird…
The Nose-Hoover thermostat is a deterministic dynamical system designed for computing phase space integrals for the canonical Gibbs distribution. Newton's equations are modified by coupling an additional reservoir variable to the physical…
We apply a recently proposed novel thermostating mechanism to an interacting many-particle system where the bulk particles are moving according to Hamiltonian dynamics. At the boundaries the system is thermalized by deterministic and…
Campisi, Zhan, Talkner, and Haenggi state, in promoting a new logarithmic computational thermostat [ arXiv 1203.5968 and 1204.4412 ], that (thermostated) Nose-Hoover mechanics is not Hamiltonian. First I point out that Dettmann clearly…
We study the dynamics of a granular gas heated by the stochastic thermostat. From a Boltzmann description, we derive the hydrodynamic equations for small perturbations around the stationary state that is reached in the long time limit.…
Molecular dynamics simulations are used to model the thermal properties of a fluid containing solid nanoparticles (nanofluid). The flexibility of molecular simulation allows us to consider the effects of particle mass, particle-particle and…
Almost all Molecular Dynamics (MD) simulations are discrete dynamics with Newton's algorithm first published in 1687, and much later by L. Verlet in 1967. Discrete Newtonian dynamics has the same qualities as Newton's classical analytic…