相关论文: Insight into the Li$_2$CO$_3$-K$_2$CO$_3$ eutectic…
Molecular dynamics simulations of 3C-SiC have been performed as a function of pressure and temperature. These simulations treat both electrons and atomic nuclei by quantum mechanical methods. While the electronic structure of the solid is…
The Equation of State of Quantum Chromodynamics with $N_f=3$ flavours is determined non-perturbatively with a precision of about $0.5\%-1.0\%$ in the range of temperatures between 3 GeV and 165 GeV. The computation is carried out by…
Molecular dynamics (MD) simulation is applied to the condensation process of supersaturated vapors of methane, ethane, and carbon dioxide. Simulations of systems with up to a million particles were conducted with a massively parallel MD…
Several static and dynamic properties of liquid Cu, Ag and Au at thermodynamic states near their respective melting points, have been evaluated by means of the orbital free ab-initio molecular dynamics simulation method. The calculated…
The paper is devoted to a systematic account of the theory of conformational dynamics of protein molecules. As an example of application of this theory, we provide a complete analytical description of experiments on the kinetics of CO…
We study the thermodynamic properties of the clinoatacamite compound, Cu_2(OH)_3Cl, by considering several approximate models. They include the Heisenberg model on (i) the uniform pyrochlore lattice, (ii) a very anisotropic pyrochlore…
In the present work, we have reported the temperature dependent thermopower ($\alpha$) behavior of La$_{0.75}$Ba$_{0.25}$CoO$_{3}$ compound in the temperature range 300-600 K. Using the Heikes formula, the estimated value of $\alpha$…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
By means of molecular-dynamics simulations, temperature driven diffusionless structural phase transitions in equi- and nearly equiatomic ordered nickel-titanium alloys were investigated. For this purpose, a model potential from the…
A minimal model for magnetic reconnection and, generally, low-frequency dynamics in low-beta plasmas is proposed. The model combines analytical and computational simplicity with physical realizability: it is a rigorous limit of gyrokinetics…
We propose a novel quasiparticle interpretation of the equation of state of deconfined QCD at finite temperature. Using appropriate thermal masses, we introduce a phenomenological parametrization of the onset of confinement in the vicinity…
In this study, we carried out equilibrium molecular dynamics (EMD) simulations of the liquid-liquid interface between two different Lennard-Jones components with varying miscibility, where we examined the relation between the interfacial…
Understanding the realization of thermal equilibrium through the thermalization process in a many-body system is a fundamental and complex scientific question, bridging thermodynamics and classical dynamics and connecting to a host of…
We present a new hybrid lattice-Boltzmann and Langevin molecular dynamics scheme for simulating the dynamics of suspensions of spherical colloidal particles. The solvent is modeled on the level of the lattice-Boltzmann method while the…
The decomposition of Fe-Cr solid solutions during thermal aging is modeled by Atomistic Kinetic Monte Carlo (AKMC) simulations, using a rigid lattice approximation with composition dependant pair interactions that can reproduce the change…
Classical molecular dynamics simulations have recently become a standard tool for the study of electrochemical systems. State-of-the-art approaches represent the electrodes as perfect conductors, modelling their responses to the charge…
We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…
We investigate the coupled dynamics of charge and energy in interacting lattice models with dipole conservation. We formulate a generic hydrodynamic theory for this combination of fractonic constraints and numerically verify its…
We present results of a simulation study of inelastic hard-disks vibrated in a vertical container. An Event-Driven Molecular Dynamics method is developed for studying the onset of convection. Varying the relevant parameters (inelasticity,…
Moist thermodynamics is a fundamental driver of atmospheric dynamics across all scales, making accurate modeling of these processes essential for reliable weather forecasts and climate change projections. However, atmospheric models often…