相关论文: Kinetic Energy-Based Temperature Computation in No…
We apply the mode coupling theory (MCT) which was recently worked out for molecular liquids to a liquid of diatomic, rigid molecules. Using the static correlators from a molecular dynamics simulation, we have solved the MCT-equations for…
Simple thermodynamics considers kinetic energy to be an extensive variable which is proportional to the number, N, of particles. We present a quantum state of N non-interacting particles for which the kinetic energy increases quadratically…
We investigate the behavior of the kinetic and the exchange energy densities near the nuclear cusp of atomic systems. Considering hydrogenic orbitals, we derive analytical expressions near the nucleus, for single shells, as well as in the…
We review the general aspects of the concept of temperature in equilibrium and non-equilibrium statistical mechanics. Although temperature is an old and well-established notion, it still presents controversial facets. After a short…
Temperature Modulated calorimetry is widely used but still raises some fundamental questions. In this paper we study a model system as a test sample to address some of them. The model has a nontrivial spectrum of relaxation times. We…
The equilibration of sinusoidally modulated distribution of the kinetic temperature is analyzed in the $\beta$-Fermi-Pasta-Ulam-Tsingou chain with different degrees of nonlinearity and for different wavelengths of temperature modulation.…
Measuring the local temperature of nanoscale systems out of equilibrium has emerged as a new tool to study local heating effects and other local thermal properties of systems driven by external fields. Although various experimental…
There is a number of explicit kinetic energy density functionals for non-interacting electron systems that are obtained in terms of the electron density and its derivatives. These semilocal functionals have been widely used in the…
The well-known formal analogy between time and absolute temperature, existing on the quantum level, is considered as a profound duality relationship requiring some modifications in the conventional quantum dynamics. They consist of tiny…
We study the rotational and vibrational heating of diatomic molecules placed near a surface at finite temperature on the basis of macroscopic quantum electrodynamics. The internal molecular evolution is governed by transition rates that…
Computer simulations can provide mechanistic insight into ionic liquids (ILs) and predict the properties of experimentally unrealized ion combinations. However, ILs suffer from a particularly large disparity in the time scales of atomistic…
We develop a thermodynamic theory for machine learning (ML) systems. Similar to physical thermodynamic systems which are characterized by energy and entropy, ML systems possess these characteristics as well. This comparison inspire us to…
For complex molecules, nuclear degrees of freedom can act as an environment for the electronic `system' variables, allowing the theory and concepts of open quantum systems to be applied. However, when molecular system-environment…
We discuss a quantum typicality approach to examine systems composed of two subsystems at different temperatures. While dynamical quantum typicality is usually used to simulate high-temperature dynamics, we also investigate low-temperature…
We present predictions for the statistical error due to finite sampling in the presence of thermal fluctuations in molecular simulation algorithms. Specifically, we establish how these errors depend on Mach number, Knudsen number, number of…
The temperature dependence of the response of a magnetic system to an applied field can be understood qualitatively by considering variations in the energy surface characterizing the system and estimated quantitatively with rate theory. In…
We use extensive classical molecular dynamics simulations to calculate the thermal conductivity of a model silica glass. Apart from the potential parameters, this is done with no other adjustable quantity and the standard equations of heat…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
Theoretical analysis, which maps single molecule time trajectories of a molecular motor onto unicyclic Markov processes, allows us to evaluate the heat dissipated from the motor and to elucidate its dependence on the mean velocity and…
Rapid compression machines (RCMs) have been widely used in the combustion literature to study the low-to-intermediate temperature ignition of many fuels. In a typical RCM, the pressure during and after the compression stroke is measured.…