Related papers: Canonical Temperature Control by Molecular Dynamic…
Lagrange and Hamilton equations for thermodynamic evolution near equilibrium as well as Schrodinger-like equation for the non-equilibrium case are obtained extending the CPDQ Principle (Constancy of the product momentum-oordinate…
We review and compare numerical methods that simultaneously control temperature while preserving the momentum, a family of particle simulation methods commonly used for the modelling of complex fluids and polymers. The class of methods…
Using the quantum Hamiltonian for a gravitational system with boundary, we find the partition function and derive the resulting thermodynamics. The Hamiltonian is the boundary term required by functional differentiability of the action for…
Molecular dynamic (MD) simulations are applied to investigate the dependency of the kinetic friction coefficient on the temperature at the nano-scale. The system is comprised of an aluminum spherical particle consisting of 32000 atoms in an…
From the microscopic theory, we derive a number conserving quantum kinetic equation, valid for a dilute Bose gas at any temperature, in which the binary collisions between the quasi-particles are mediated by phonon-like excitations (called…
We present a new dynamical approach for measuring the temperature of a Hamiltonian dynamical system in the micro canonical ensemble of thermodynamics. We show that under the hypothesis of ergodicity the temperature can be computed as a…
A thermal model of kinetic friction is assigned to a classical loaded particle moving on a fluctuating smooth surface. A sinusoidal wave resembles surface fluctuations with a relaxation time. The Hamiltonian is approximated to the mean…
A thermostat of the Nose-Hoover type, based on relative velocities and a local definition of the temperature, is presented. The thermostat is momentum-conserving and Galilean-invariant, which should make it suitable for use in Dissipative…
We establish three partial differential equation models describing the thermodynamics of the fluid, by combining the energetic variational approach, appropriate constitutive relations, and classical thermodynamics laws. What is more, by…
We study the dynamics of a Brownian particle in Morse potential under thermal fluctuations, modeled by Gaussian white noise whose amplitude depends on absolute temperature. Dynamics of such a particle is investigated by numerically…
The semiclassical Euclidean path integral method is applied to compute the low temperature quantum decay rate for a particle placed in the metastable minimum of a cubic potential in a {\it finite} time theory. The classical path, which…
Mathematical results on some models describing the motion of a tracer particle through a Bose-Einstein condensate are described. In the limit of a very dense, very weakly interacting Bose gas and for a very large particle mass, the dynamics…
We consider a class of infinite-dimensional dynamical systems driven by non-linear parabolic partial differential equations with initial condition $\theta$ modelled by a Gaussian process `prior' probability measure. Given discrete samples…
This paper is concerned with tuning friction and temperature in Langevin dynamics for fast sampling from the canonical ensemble. We show that near-optimal acceleration is achieved by choosing friction so that the local quadratic…
We study the motion of a Brownian particle in a medium with inhomogeneous temperature. In the overdamped regime of low Reynolds numbers, the probability distribution function (PDF) of the particle is obtained from the van Kampen diffusion…
We investigate the motion of a colloidal particle driven out of equilibrium by an external torque. We use the molecular dynamics simulation that is alternative to the numerical integration approach based on the Langevin equation and is…
Using a generalized Langevin equation of motion, quantum ballistic thermal transport is obtained from classical molecular dynamics. This is possible because the heat baths are represented by random noises obeying quantum Bose-Einstein…
We develop a computational method to learn a molecular Hamiltonian matrix from matrix-valued time series of the electron density. As we demonstrate for three small molecules, the resulting Hamiltonians can be used for electron density…
We investigate the fractional Hardy-H\'enon equation with fractional Brownian noise $$ \partial_tu(t)+(-\Delta)^{\theta/2} u(t)=|x|^{-\gamma} |u(t)|^{p-1}u(t)+\mu \, \partial_t B^H(t), $$ where $\theta>0$, $p>1$, $\gamma\geq 0$, $\mu…
Quantum dynamics of driven open systems should be compatible with both quantum mechanic and thermodynamic principles. By formulating the thermodynamic principles in terms of a set of postulates we obtain a thermodynamically consistent…