相关论文: Kinetic Energy-Based Temperature Computation in No…
The hydrodynamic conservation equations and constitutive relations for a binary granular mixture composed of smooth, nearly elastic, hard spheres with non-equipartition energies and different mean velocities are derived. This research is…
Classical thermodynamics treats temperature as a state variable characterizing systems in equilibrium with idealized infinite reservoirs. We argue that this framing, while computationally exact, obscures an essential physical reality: any…
The laws of thermodynamics provide a clear concept of the temperature for an equilibrium system in the continuum limit. Meanwhile, the equipartition theorem allows one to make a connection between the ensemble average of the kinetic energy…
A general expression for the temperature of a finite-dimensional quantum system is deduced from thermodynamic arguments. At equilibrium, this magnitude coincides with the standard thermodynamic temperature. Furthermore, it is well-defined…
In this work we propose an extension to the analytical one-dimensional model proposed by E. Gnecco (Phys. Rev. Lett. 84:1172) to describe friction. Our model includes normal forces and the dependence with the angular direction of movement…
The molecular dynamics (MD) approach is an effective tool for investigating atomistic dynamical phenomena at the surface of materials under strong laser irradiation. Therefore, numerous laser ablation MD simulation studies have been…
Experimental studies of the glassy slowdown in molecular liquids indicate that the high-temperature activation energy $E_{\infty}$ of glass-forming liquids is directly related to their glass transition temperature $T_{\text{g}}$. To further…
The recent development of the calculation of specific heat ($C$) of liquids and glasses by first-principles molecular dynamics (MD) simulations is reviewed. Liquid and glass states have common properties in that there is no periodicity and…
Thermostats are dynamical equations used to model thermodynamic variables such as temperature and pressure in molecular simulations. For computationally intensive problems such as the simulation of biomolecules, we propose to average over…
In this paper, we consider Euler-like balance laws for mixture components that involve macroscopic velocities and temperatures for each different species. These laws are not conservative due to mutual interaction between species. In…
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…
The high computational cost of evaluating atomic interactions recently motivated the development of computationally inexpensive kinetic models, which can be parametrized from MD simulations of complex chemistry of thousands of species or…
The temperature dependence of thermodynamic and mechanical properties of six fcc transition metals (Ni, Cu, Ag, Au, Pt, Rh) and the alloying behavior of Ag-Au and Cu-Ni are studied using molecular dynamics (MD). The structures are described…
We study transient thermal processes in infinite harmonic crystals with complex (polyatomic) lattice. Initially particles have zero displacements and random velocities such that distribution of temperature is spatially uniform. Initial…
A concept of kinetic energy in quantum mechanics is analyzed. Kinetic energy is a non-zero positive value in many cases of bound states, when a wave function is a real-valued one and there are no visible motion and flux. This can be…
We demonstrate an efficient and accurate, general-purpose first-principles blueprint for calculating anharmonic vibrational free energy and predicting structural phase transition temperatures of solids. Thermodynamic integration is…
The behavior of the average velocity, its deviation and average squared velocity are characterized using three techniques for a 1-D dissipative impact system. The system -- a particle, or an ensemble of non interacting particles, moving in…
Using computer simulation and analytical theory, we study an active analog of the well-known Tonks gas, where active Brownian particles are confined to a one-dimensional (1D) channel. By introducing the notion of a kinetic temperature, we…
We compute higher order contributions to the free energy of noncommutative quantum electrodynamics at a nonzero temperature $T$. Our calculation includes up to three-loop contributions (fourth order in the coupling constant $e$). In the…
The concept of effective temperatures in nonequilibrium systems is studied within an exactly solvable model of non-Markovian diffusion. The system is coupled to two heat baths which are kept at different temperatures: one ('fast') bath…