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We describe some general results that constrain the dynamical fluctuations that can occur in non-equilibrium steady states, with a focus on molecular dynamics. That is, we consider Hamiltonian systems, coupled to external heat baths, and…
Equilibrium physical properties of the solid and liquid phases of parahydrogen, computed by first principle computer simulations, are compared for different choices of pairwise, spherically symmetric intermolecular potentials. The most…
For a single enzyme or molecular motor operating in an aqueous solution of non-equilibrated solute concentrations, a thermodynamic description is developed on the level of an individual trajectory of transitions between states. The concept…
The rates at which energy and particle densities move to equalize arbitrarily large temperature and chemical potential differences in an isolated quantum system have an emergent thermodynamical description whenever energy or particle…
A first principles quantum formalism to describe the non-adiabatic dynamics of electrons and nuclei based on a second quantization representation (SQR) of the electronic motion combined with the usual representation of the nuclear…
In this paper, we study a hyperbolic-parabolic coupled system arising in nonlinear three-dimensional thermoelasticity. We establish the global well-posedness and asymptotic behavior of solutions. Our main result shows that, a thermoelastic…
We consider the two dimensional motion of a particle into a confining potential, subjected to Brownian forces, associated with two different temperatures on the orthogonal directions. Exact solutions are obtained for an asymmetric harmonic…
Rydberg atoms and beams of ultracold polar molecules have become highly useful experimental tools in recent years. There is therefore a need for accessible calculations of interaction potentials between such particles and nearby surfaces…
A numerical implementation scheme is presented for the recently developed many-body diffusion approach for identical particles, in the case of harmonic potentials. The procedure is free of the sign problem, by the introduction of the…
Quantum thermodynamics allows for the interconversion of quantum coherence and mechanical work. Quantum coherence is thus a potential physical resource for quantum machines. However, formulating a general nonequilibrium thermodynamics of…
We provide a statistical and correlational analysis of the spatial and energetic properties of equilibrium configurations of a few-body system of two to eight equally charged classical particles that are confined on a one-dimensional…
Anomalous transport of a particle subjected to non-Ohmic damping of the power $\delta$ in a tilted periodic potential is investigated via Monte Carlo simulation of generalized Langevin equation. It is found that the system exhibits two…
All current formulations of nonequilibrium thermodynamics of open chemical reaction networks rely on the assumption of non-interacting species. We develop a general theory which accounts for interactions between chemical species within a…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
A 1D model of interacting particles moving over a periodic substrate and in a position dependent temperature profile is considered. When the substrate and the temperature profile are spatially asymmetric a center-of-mass velocity develops,…
We present a new approach for the two-temperature molecular dynamics (MD) model for coupled simulations of electronic and phonon heat conduction in nanoscale systems. The proposed method uses a master equation to perform heat conduction of…
Event-driven molecular dynamics simulations are carried out on two rigid body systems which differ in the symmetry of their molecular mass distributions. First, simulations of methane in which the molecules interact via discontinuous…
Based on the view that thermal equilibrium should be characterized through macroscopic observations, we develop a general theory about typicality of thermal equilibrium and the approach to thermal equilibrium in macroscopic quantum systems.…
State-of-the-art simulations of high-energy nuclear collisions rely on hybrid setups, involving in particular a pre-equilibrium stage to let the system evolve from a far-from-equilibrium initial condition towards a near-equilibrated state…
Simulation results are presented to demonstrate electron temperature and electrical potential development in dilute and cold plasma development. The simulation method is a hybrid method which adopted fluid model for electrons due to their…