相关论文: An enhanced version of the heat exchange algorithm…

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…

We present a new method for introducing stable non-equilibrium concentration gradients in molecular dynamics simulations of mixtures. This method extends earlier Reverse Non-Equilibrium Molecular Dynamics (RNEMD) methods which use kinetic…

Atmospheric systems incorporating thermal dynamics must be stable with respect to both energy and entropy. While energy conservation can be enforced via the preservation of the skew-symmetric structure of the Hamiltonian form of the…

Situations where a spontaneous process of energy or matter transfer is enhanced by an external device are widespread in nature (human sweating system, enzyme catalysis, facilitated diffusion across bio-membranes, industrial heat…

During a crossover via a switching mechanism from one 2-body potential to another as might be applied in modeling (chemical) reactions in the vicinity of bond formation, energy violations would occur due to finite step size which determines…

In the last ten years, a number of ``Conventional Fluctuation Theorems'' have been derived for systems with deterministic or stochastic dynamics, in a transient or in a non-equilibrium stationary state. These theorems gave explicit…

Recent experiments in hybrid-quantum systems facilitate the potential realization of one of the most fundamental interacting Hamiltonian-Reservoir system, namely, the single-site Bose-Hubbard model coupled to two reservoirs at different…

Equilibrium thermodynamics is grounded in the law of energy conservation, with a specific focus on how systems exchange energy with their environment during transitions between equilibrium states. These transitions are typically…

We present a systematic computation of the heat conductivity of the Markov jump process modeling the energy exchanges in an array of locally confined hard spheres at the conduction threshold. Based on a variational formula [Sasada M. 2016,…

We obtain an analytical expression for the heat current between two overdamped quantum oscillators interacting with local thermal baths at different temperatures. The total heat current is split into classical and quantum contributions. We…

Simulations of nano- to micro-meter scale fluidic systems under thermal gradients require consistent mesoscopic methods accounting for both hydrodynamic interactions and proper transport of energy. One such method is dissipative particle…

We have developed a new simulation algorithm for free-energy calculations. The method is a multidimensional extension of the replica-exchange method. While pairs of replicas with different temperatures are exchanged during the simulation in…

In the replica-exchange molecular dynamics method, where constant-temperature molecular dynamics simulations are performed in each replica, one usually rescales the momentum of each particle after replica exchange. This rescaling method had…

Quasi-dynamic energy flow calculation is an indispensable tool for the heat and electricity integrated energy system (HE-IES) analysis. One solves the nonlinear partial differential algebraic equations to obtain thermal, hydraulic and…

We study the heat transfer between two nanoparticles held at different temperatures that interact through nonreciprocal forces, by combining molecular dynamics simulations with stochastic thermodynamics. Our simulations reveal that it is…

The trapped-ion quantum charge-coupled device (QCCD) architecture is a leading candidate for advanced quantum information processing. In current QCCD implementations, imperfect ion transport and anomalous heating can excite ion motion…

Common time-explicit numerical methods for kinetic simulations of plasmas in the low-collisions limit fall into two classes of algorithms: momentum conserving and energy conserving. Each has certain drawbacks. The PIC algorithm does not…

A new methodology is developed to integrate numerically the equations of motion for classical many-body systems in molecular dynamics simulations. Its distinguishable feature is the possibility to preserve, independently on the size of the…

We study energetic exchanges and fluctuations in two-stroke quantum thermodynamic engines where the working fluid is represented by two multilevel quantum systems, i.e. qudits, the heat flow is allowed by relaxation with two thermal…

We present a numerical model and a set of conservative algorithms for Non-Maxwellian plasma kinetics with inelastic collisions. These algorithms self-consistently solve for the time evolution of an isotropic electron energy distribution…