相关论文: Kinetic Energy-Based Temperature Computation in No…
In this work we present a formalism to describe non equilibrium conditions in systems with a discretized energy spectrum, such as quantum systems. We develop a formalism based on a combination of Gibbs-Shannon entropy and information…
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…
In this work, we have carried out molecular dynamics (MD) simulation techniques to study the diffusion coefficient of interlayer molecules at different temperature. Within the wider context of water dynamics in soils, and with a particular…
Numerical hydrodynamics simulations of gases dominated by ideal, nondegenerate matter pressure and thermal radiation pressure in equilibrium entail finding the temperature as part of the evolution. Since the temperature is not typically a…
The results of experimental measurements, molecular dynamics simulation, and theoretical calculations of the viscosity of a cobalt melt in a temperature range of $1400-2000$~K at a pressure $p=1.5$~bar corresponding to an overcooled melt at…
It is known that temperature estimates of macroscopic systems in equilibrium are most precise when their energy fluctuations are large. However, for nanoscale systems deviations from standard thermodynamics arise due to their interactions…
Emulating thermal observables on a digital quantum computer is essential for quantum simulation of many-body physics. However, thermalization typically requires a large system size due to incorporating a thermal bath, whilst limited…
Properties of the turbulent cascade of kinetic energy are studied using direct numerical simulations of three-dimensional hydrodynamic decaying turbulence with a moderate Reynolds number and the initial Mach number $M=1$. Compressible and…
For a general understanding of the physics involved in the star formation process, measurements of physical parameters such as temperature and density are indispensable. The chemical and physical properties of dense clumps of molecular…
With the help of metadynamics it is possible to calculate efficiently the free energy of systems displaying high energy barriers as a function of few selected "collective variables". In doing this, the contribution of all the other degrees…
Thermal energy agitates all matter and its competition with ordering tendencies is one of the most fundamental organizing principles in the physical world. Thus, it is natural to enquire if an effective temperature could result when…
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…
In this paper, we provide modulated interaction energy estimates for the kernel $K(x) = |x|^{-\alpha}$ with $\alpha \in (0,d)$, and its applications to quantified asymptotic analyses for kinetic equations. The proof relies on a dimension…
In this paper, a hybrid quasi-static atomistic simulation method at finite temperature is developed, which combines the advantages of MD for thermal equilibrium and atomic-scale finite element method (AFEM) for efficient equilibration. Some…
We use functional, Fr\'echet, derivatives to quantify how thermodynamic outputs of a molecular dynamics (MD) simulation depend on the potential used to compute atomic interactions. Our approach quantifies the sensitivity of the quantities…
The notion of configuration temperature is extended to discontinuous systems by identifying the temperature as the nontrivial root of several integral equations regarding the distribution of the energy change upon configuration…
Nonequilibrium steady state of isothermal biochemical cycle kinetics has been extensively studied, but much less investigated under non-isothermal conditions. However, once the heat exchange between subsystems is rather slow, the isothermal…
A robust, simple and fast procedure for the calculation of uncertainties in relative static dielectric permittivity ($\varepsilon_s$) computed via molecular dynamics (MD) is proposed. It arises as a direct application of well founded…
We consider binary mixtures of fluids with components having different temperatures. A new dynamical pressure term is associated with the difference of temperatures between components even if fluid viscosities are null. The non-equilibrium…
A master equation describing the evolution of averaged molecular state occupancies in molecular systems where alternation of molecular energy levels is caused by discrete dichotomous and trichotomous stochastic fields, is derived. This…