Related papers: Molecular Dynamics Study of Self-Diffusion in Zr
The motion of a eukaryotic cell presents a variety of interesting and challenging problems from both a modeling and a computational perspective. The processes span many spatial scales (from molecular to tissue) as well as disparate time…
We present several numerical results on granular mixtures. In particular, we examine the efficiency of diffusion as a mixing mechanism in these systems. The collisions are inelastic and to compensate the energy loss, we thermalize the…
A series of 20 ps ab initio molecular dynamic simulations of water at ambient density and temperatures ranging from 300 to 450K are presented. Both Car-Parrinello (CP) and Born-Oppenheimer (BO) molecular dynamics techniques are compared for…
The self-diffusion coefficient of crystalline solids as a function of density and temperature may derive from thermodynamics concepts and an earlier elastic thermodynamic point defect model [P. Varotsos and K. Alexopoulos, Phys. Rev. B 15,…
We propose a model for the nonequilibrium enhancement of colloidal self-diffusion in an externally imposed shear flow in charged systems. The enhancement of diffusion is calculated in terms of the electrostatic, two--body interactions…
We analyse the process of convective mixing in two-dimensional, homogeneous and isotropic porous media with dispersion. We considered a Rayleigh-Taylor instability in which the presence of a solute produces density differences driving the…
The diffusion of active microscopic organisms in complex environments plays an important role in a wide range of biological phenomena from cell colony growth to single organism transport. Here, we investigate theoretically and…
We evaluate charge diffusion constant of dense and hot hadronic matter based on the molecular dynamical method by using a hadronic collision generator which describes nuclear collisions at energies 10 < E < 100 GeV/A and satisfies detailed…
Tens of Zr inter-atomic potentials (force fields) have been developed to enable atomic-scale simulations of Zr alloys. These can provide critical insight in the in-reactor behaviour of nuclear fuel cladding and structural components…
Molecular conformation generation, a critical aspect of computational chemistry, involves producing the three-dimensional conformer geometry for a given molecule. Generating molecular conformation via diffusion requires learning to reverse…
We have developed a pseudo two-dimensional model of a planetary atmosphere, which takes into account thermochemical kinetics, photochemistry, vertical mixing, and horizontal transport, the latter being modeled as a uniform zonal wind. We…
Rings and gaps are ubiquitous in protoplanetary disks. Larger dust grains will concentrate in gaseous rings more compactly due to stronger aerodynamic drag. However, the effects of dust concentration on the ring's thermal structure have not…
The discovery and study of new material systems rely on molecular simulations that often come with significant computational expense. We propose MDDM, a Molecular Dynamics Diffusion Model, which is capable of predicting a valid output…
We use a long, all-atom molecular dynamics (MD) simulation combined with theoretical modeling to investigate the dynamics of selected lipid atoms and lipid molecules in a hydrated diyristoyl-phosphatidylcholine (DMPC) lipid bilayer. From…
Context. Molecular Clouds (MCs) are the place where stars are formed and their feedback starts to take place, regulating the evolution of galaxies. Therefore, MCs represent the critical scale at which to study how ultra-violet (UV) photons…
We describe and discuss the properties of three numerical methods for solving the diffusion equation for the transport of the chemical species and of the angular momentum in stellar interiors. We study through numerical experiments both…
We use Molecular Dynamics combined with Dissipative Particle Dynamics to construct a model of a binary mixture where the two species differ only in their dynamic properties (friction coefficients). For an asymmetric mixture of slow and fast…
We study penetration of interstellar cosmic rays (CRs) into molecular clouds surrounded by nonuniform diffuse envelopes. The present work generalizes our earlier model of CR self-modulation (Ivlev et al. 2018, Dogiel et al. 2018), in which…
The tension between recent observations and theories on cosmic ray (CR) diffusion necessitates exploration of new CR diffusion mechanisms. We perform the first numerical study on the mirror diffusion of CRs that is recently proposed by…
One of the unsolved problems in cosmic ray (CR) physics is the small radial gradient of the gamma-ray intensity compared to the inferred CR source distribution in the Galactic disk. In diffusive CR propagation models the most natural…