Related papers: Molecular Dynamics Study of a Thermal Expansion Co…
The thermal expansion of a fluid combined with a temperature-dependent viscosity introduces nonlinearities in the Navier-Stokes equations unrelated to the convective momentum current. The couplings generate the possibility for net fluid…
Engaging with physical and material properties through empirical observation is a fundamental part of undergraduate physics and engineering education. Several works have proposed experiments to determine thermal physical constants of…
The time sequences of the molecular dynamics simulation for the folding process of a protein is analyzed with the inherent structure landscape which focuses on configurational dynamics of the system. Time dependent energy and entropy for…
The Time Autocorrelation of Auxiliary Wave (TACAW) method has established a framework for modeling angle-resolved electron energy loss spectroscopy (EELS) of phonons and magnons by deriving scattering intensities from the time…
Interatomic Coulombic Electron Capture (ICEC) is an environment-mediated process in which a free electron attaches to a species by transferring excess energy to a neighbor. While previous theoretical investigations assumed fixed nuclei,…
The theory relevant to the study of matter in equilibrium with the radiation field is thermal quantum electrodynamics (TQED). We present a formulation of the theory, suitable for non relativistic fluids, based on a joint functional integral…
A coupled continuum-discrete numerical model is presented to study the synthesis of TiC nanosized aggregates during a self-propagating combustion synthesis (SHS) process. The overall model describes the transient of the basic mechanisms…
Under many conditions, macroscopic grains flow like a fluid; kinetic theory pred icts continuum equations of motion for this granular fluid. In order to test the theory, we perform event driven molecular simulations of a two-dimensional gas…
Within the framework of continuum mechanics, the full description Of joint motion of elastic bodies and compressible viscous fluids with taking into account thermal effects is given by the system consisting of the mass, momentum, and energy…
The properties of statistical ensembles with abelian charges close to the thermodynamic limit are discussed. The finite volume corrections to the probability distributions and particle density moments are calculated. Results are obtained…
Fluid dynamics accompanies with the entropy production thus increases the local temperature, which plays an important role in charged systems such as the ion channel in biological environment and electrodiffusion in capacitors/batteries. In…
In this article, we study a thermodynamically consistent thermo-visco-elastic model describing the balance of internal energy in a heat-conducting inelastic body. In the considered problem, the temperature dependence appears in both the…
We investigate a specific finite element model to study the thermoelastic behavior of an elastic body within the context of nonlinear strain-limiting constitutive relation. As a special subclass of implicit relations, the thermoelastic…
We investigate the structural and dynamical properties of binary aluminum-titanium liquid metallic alloys, as a function of temperature and composition. We make use of MD-simulations, using a transferable machine-learning potential…
Semi-empirical molecular dynamics is used to simulate several gaseous atomic hydrogen interactions with hydrocarbon grains in space: recoil, adsorption, diffusion, chemisorption and recombination into molecular hydrogen. Their probabilities…
Laser ablation is often explained by a two-temperature model (TTM) with different electron and lattice temperatures. To realize a classical molecular dynamics simulation of the TTM, we propose an extension of the embedded atom method to…
We describe a result coming from an experiment based on an Al-Mg alloy (~ 5% Mg) suspended bar hit by an electron beam and operated above and below the termperature of transition from superconducting to normal state of the material. The…
This review describes recent advances by the authors and others on the topic of incorporating experimental data into molecular simulations through maximum entropy methods. Methods which incorporate experimental data improve accuracy in…
Various unusual behaviors of artificial materials are governed by their topological properties, among which the edge state at the boundary of a photonic or phononic lattice has been captivated as a popular notion. However, this remarkable…
The model quantum system of fermions in a one dimensional harmonic oscillator potential is investigated by a molecular dynamics method at constant temperature. Although in quantum mechanics the equipartition theorem cannot be used like in…