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Carbon dioxide hydrates are ice-like nonstoichiometric inclusion solid compounds with importance to global climate change, and gas transportation and storage. The thermodynamic and kinetic mechanisms that control carbon dioxide nucleation…
Cerium oxide (ceria, CeO2) is one of the most promising mixed ionic and electronic conducting materials. Previous atomistic analysis has covered widely the effects of substitution on oxygen vacancy migration. However, an in-depth analysis…
Silicon carbide (SiC) is an essential material for next generation semiconductors and components for nuclear plants. It's applications are strongly dependent on its thermal conductivity, which is highly sensitive to microstructures.…
We provide molecular dynamics simulation of heat transport and thermal energy diffusion in one-dimensional molecular chains with different interparticle pair potentials at zero and non-zero temperature. We model the thermal conductivity…
This work inspects the thermally activated transfer of solute particles across the interface between two interstitial solid solution phases that equilibrate internally by fast diffusion on conserved arrays of sites. When each phase is…
Transport of molecules across membrane channels is investigated theoretically using exactly solvable discrete stochastic site-binding models. It is shown that the interaction potential between molecules and the channel has a strong effect…
Recently, the intrinsic sampling method has been developed in order to obtain, from molecular simulations, the intrinsic structure of the liquid-vapor interface that is presupposed in the classical capillary wave theory. Our purpose here is…
We incorporate the effect of lattice thermal vibrations into the Glauber theory description of particle- and nucleus-crystal Coulomb interactions at high-energy. The allowance for the lattice thermal vibrations is shown to produce strong…
We discuss two methods for exploring energy diffusion in lattices with finite temperature in this paper. The first one is the energy-kick (EK) method. To apply this method, one adds an external energy kick to a particle in the lattice, and…
New method to simulate heat transport in multiphase lattice Boltzmann (LB) method is proposed. The energy transport equation needs to be solved when phase boundaries are present. Internal energy is represented by an additional set of…
The fusion probability for the production of superheavy nuclei in cold fusion reactions was investigated and compared with recent experimental results for $^{48}$Ca, $^{50}$Ti, and $^{54}$Cr incident on a $^{208}$Pb target. Calculations…
Dissipative processes are pivotal for understanding the hydrodynamic evolution of hot and dense QCD matter created in relativistic nuclear collisions. The interplay of multiple conserved charges -- net baryon, strangeness, and electric…
The transport of excess protons and hydroxide ions in water underlies numerous important chemical and biological processes. Accurately simulating the associated transport mechanisms ideally requires utilizing ab initio molecular dynamics…
Magnetic moments dilutely dispersed in a metallic host tend to be coupled through the conduction electrons of the metal. This indirect exchange coupling, known to occur for a variety of magnetic materials embedded in several different…
We compare the predicted phase behaviour of lead (Pb) using three different interatomic potential models, including an embedded atom method (EAM), a modified embedded atom method (MEAM), and a neural network-based machine-learned model in…
We investigate the melting behavior of calcium oxide (CaO) under extreme conditions, a problem that remains poorly constrained due to experimental limitations despite its relevance for geophysical and technological applications. We develop…
We develop a neuroevolution-potential (NEP) framework for generating neural network based machine-learning potentials. They are trained using an evolutionary strategy for performing large-scale molecular dynamics (MD) simulations. A…
Ensuring solid-state lithium batteries perform well across a wide temperature range is crucial for their practical use. Molecular dynamics (MD) simulations can provide valuable insights into the temperature dependence of the battery…
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…
We discuss the dynamics of sympathetic cooling of atomic mixtures in realistic, nonlinear trapping potentials using a microscopic effective model developed earlier for harmonic traps. We contrast the effectiveness of different atomic traps,…