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The calcium transport in biological systems is modelled as a reaction-diffusion process. Nonlinear calcium waves are then simulated using a stochastic cellular automaton whose rules are derived from the corresponding coupled partial…
The transport of an infinitely thin, hard rod in a random, dense array of point obstacles is investigated by molecular dynamics simulations. Our model mimics the sterically hindered dynamics in dense needle liquids. The center-of-mass…
Lattice dynamics and molecular dynamics studies of the oxides UO2 and Li2O in their normal as well as superionic phase are reported. Lattice dynamics calculations have been carried out using a shell model in the quasiharmonic approximation.…
The Quantum Lattice Boltzmann Method (QLBM) has emerged as one of the most promising quantum computing approaches for the numerical simulation of problems in computational fluid dynamics (CFD). The dynamics is formulated in terms of…
We analyze the heat transfer between two nanoparticles separated by a distance lying in the near-field domain in which energy interchange is due to Coulomb interactions. The thermal conductance is computed by assuming that the particles…
Molecular dynamics simulations of the interface structure in binary AgCu eutectic were performed by using the realistic EAM potential. In simulations, we examined such quantities as the time dependence of the total energy in the process of…
In recent years, machine learning interatomic potentials (MLIPs) have attracted significant attention as a method that enables large-scale, long-time atomistic simulations while maintaining accuracy comparable to electronic structure…
Diffusion, a fundamental internal mechanism emerging in many physical processes, describes the interaction among different objects. In many learning tasks with limited training samples, the diffusion connects the labeled and unlabeled data…
Colloids dispersed in nematic liquid crystals form topological composites in which colloid-associated defects mediate interactions while adhering to fundamental topological constraints. Better realising the promise of such materials…
Li$_{10}$Ge(PS$_6$)$_2$ (LGPS) is a highly concentrated solid electrolyte, in which Coulombic repulsion between neighboring cations is hypothesized as the underlying reason for concerted ion hopping, a mechanism common among superionic…
The interaction of condensed phase systems with external electric fields is crucial in myriad processes in nature and technology ranging from the field-directed motion of cells (galvanotaxis), to energy storage and conversion systems…
Cu2Se and Cu2S are excellent model systems of superionic conductors with large diffusion coefficients that have been reported to exhibit different solid-liquid-like Cu-ion diffusion. In this paper, we clarify the atomic dynamics of these…
Quantum diffusion is studied via dissipative Madelung hydrodynamics. Initially the wave packet spreads ballistically, than passes for an instant through normal diffusion and later tends asymptotically to a sub-diffusive law. It is shown…
Ultracold atoms in optical lattices offer a unique platform for investigating disorder-driven phenomena. While static disordered site potentials have been explored in a number of optical lattice experiments, a more general control over…
In this work, a many-body potential of Nb for radiation damage simulation was developed based on EAM, and most of the point defects of Nb can be predicted properly by this potential. By using the constructed potential, the…
Garnet has been widely used to decipher the pressure-temperature-time history of rocks, but its physical properties such as elasticity and diffusion are strongly affected by trace amounts of hydrogen. Experimental measurements of H…
Ion channels are important proteins for physiological information transfer and functional control. To predict the microscopic origins of their voltage-conductance characteristics, we here applied dissipation-corrected targeted Molecular…
We propose a simple discrete stochastic model for calcium dynamics in living cells. Specifically, the calcium concentration distribution is assumed to give rise to a set of probabilities for the opening/closing of channels which release…
A combination of experimental techniques and molecular dynamics (MD) computer simulation is used to investigate the diffusion dynamics in Al80Ni20 melts. Experimentally, the self-diffusion coefficient of Ni is measured by the long-capillary…
Molecular dynamics simulation is a prominent way of analyzing the dynamic properties of a system. The molecular dynamics simulation of diffusion, an important transport property, of dilute solution of cysteine in SPCE water at five…