相关论文: Kinetic Energy-Based Temperature Computation in No…
Molecular dynamics (MD) simulation based on Langevin equation has been widely used in the study of structural, thermal properties of matters in difference phases. Normally, the atomic dynamics are described by classical equations of motion…
The thermal conductivity of nanometric objects or nanostructured materials can be determined using non equilibrium molecular dynamics (NEMD) simulations. The technique is simple in its principle, and resembles a numerical guarded hot plate…
We study fragmentation of small atomistic clusters via molecular dynamics. We calculate the time scales related to fragment formation and emission. We also show that some degree of thermalization is achieved during the expansion process,…
We investigate the kinetic theory of two-temperature plasmas for reactive polyatomic gas mixtures. The Knudsen number is taken proportional to the square root of the mass ratio between electrons and heavy-species, and thermal…
We describe a new technique to estimate the mean square velocity of a Brownian particle from time series of the position of the particle sampled at frequencies several orders of magnitude smaller than the momentum relaxation frequency. We…
Since molecular energy transformations are responsible for chemical reaction rates at the most fundamental level, chemical kinetics should provide some information about molecular energies. This is the premise and objective of this note. We…
Molecular dynamics (MD) simulations are used in biochemistry, physics, and other fields to study the motions, thermodynamic properties, and the interactions between molecules. Computational limitations and the complexity of these problems,…
Quantitative thermal imaging has the potential of reliable temperature measurement across an entire field-of-view. This non-invasive technique has applications in aerospace, manufacturing and process control. However, robust temperature…
The dynamics within active fluids, driven by internal activity of the self-propelled particles, is a subject of intense study in non-equilibrium physics. These systems have been explored using simulations, where the motion of a passive…
An analytical model of high frequency oscillations of the kinetic and potential energies in a one-dimensional harmonic crystal with a substrate potential is obtained by introducing the nonlocal energies [1]. A generalization of the kinetic…
In this work, we investigated tensile and compression forces effect on the thermal conductivity of silicon. We used equilibrium molecular dynamics approach for the evaluation of thermal conductivity considering different interatomic…
The influence of the heating mechanism on the kinetic energy densities of the components of a vibrated granular mixture is investigated. Collisions of the particles with the vibrating wall are inelastic and characterized by two coefficients…
Recent experiments indicate that electromagnetic hysteresis behavior can be exhibited at the molecular level.A MD simulation using 2-body potentials and switches to form and break bonds is implemented to determine whether chemical reaction…
We investigate the possibility of extending the notion of temperature in a stochastic model for the RNA/protein folding driven out of equilibrium. We simulate the dynamics of a small RNA hairpin subject to an external pulling force, which…
We show theoretically that the mean turbulent dynamics can be described by a kinetic theory representation with a single free relaxation time that depends on space and time. A proper kinetic equation is constructed from averaging the…
The investigation of the spectral kinetic model of the Multipole Resonance Probe (MRP) is presented and discussed in this paper. The MRP is a radio-frequency driven probe of the particular spherical design, which is suitable for the…
The notion of mean temperature is crucial for a number of fields including climate science, fluid dynamics and biophysics. However, so far its correct thermodynamic foundation is lacking or even believed to be impossible. A physically…
Kinetic energy of individual fission fragment for actinide nuclei is, for example, important for evaluating the prompt-neutron spectrum in the laboratory system. It is experimentally known that kinetic energy for each fragment is constant…
It is usually assumed, in classical statistical mechanics, that the temperature should coincide, apart from a suitable constant factor, with the mean kinetic energy of the particles. We show that this is not the case for \FPU systems, in…
We use molecular dynamics simulations to study the dynamics of an ensemble of interacting self-propelled semi-flexible polymers in contact with a thermal bath. Our intention is to model complex systems of biological interest. We find that…