相关论文: Comparative classical and ab initio Molecular Dyna…

We investigate the dynamics of a glass forming 2D colloidal mixture and show the existence of collective motions of the particles. We introduce a mean square displacement MSD with respect to the nearest neighbors which shows remarkable…

Classical molecular dynamics simulations of hydrogen plasmas have been performed with emphasis on the analysis of equilibration process. Theoretical basis of simulation model as well as numerically relevant aspects -- such as the proper…

We have studied the dependence of metal oxide properties in molecular dynamics (MD) simulations on the polarizability of oxygen ions. We present studies of both liquid and crystalline structures of silica (SiO2), magnesia (MgO) and alumina…

Vulcanian explosive eruption, which is a nonlinear and nonequilibrium abrupt dynamics of magma-gas mixture, is modeled by a two-component Lennard-Jones particle system. Molecular-dynamics simulation of a shock-tube experiment gives…

A Molecular Dynamics (MD) parallel to the Control Volume (CV) formulation of fluid mechanics is developed by integrating the formulas of Irving and Kirkwood, J. Chem. Phys. 18, 817 (1950) over a finite cubic volume of molecular dimensions.…

The transition between the gas-, supercritical-, and liquid-phase behaviour is a fascinating topic which still lacks molecular-level understanding. Recent ultrafast two-dimensional infrared spectroscopy experiments suggested that the…

Compared to the widely investigated crystalline polymorphs of gallium oxide (Ga2O3), knowledge about its amorphous state is still limited. With the help of a machine-learning interatomic potential, we conducted large-scale atomistic…

We present simulation results addressing the dynamics of a colloidal system with attractive interactions close to gelation. Our interaction also has a soft, long range repulsive barrier which suppresses liquid-gas type phase separation at…

By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…

The analysis of the damage on plasma facing materials (PFM), due to its direct interaction with the plasma environment, is needed to build the next generation of nuclear machines, where tungsten has been proposed as a candidate. In this…

The influence of static stress and alternating loading direction on the potential energy and mechanical properties of amorphous alloys is investigated using molecular dynamics simulations. The model glass is represented via a binary mixture…

An analytical framework is proposed to describe the elasticity, viscosity and fragility of metallic glasses in relation to their atomic-level structure and the effective interatomic interaction. The bottom-up approach starts with forming an…

Coarse-grained molecular dynamics (CGMD) is a technique developed as a concurrent multiscale model that couples conventional molecular dynamics (MD) to a more coarse-grained description of the periphery. The coarse-grained regions are…

Ab initio molecular dynamics (AIMD) is a powerful tool to predict properties of molecular and condensed matter systems. The quality of this procedure is based on accurate electronic structure calculations. The development of quantum…

As a result of the application of coarse-graining procedures to describe complex fluids, the study of systems consisting of particles interacting through bounded, repulsive pair potentials has become of increasing interest in the last…

Coherently coupled two-component Bose-Einstein condensates (BEC) exhibit vortex confinement resembling quark confinement in Quantum Chromo Dynamics (QCD). Fractionally quantized vortices winding only in one of two components are attached by…

We formulate a general method for the study of semiclassical-like dynamics in stable regions of a mixed phase-space, in order to theoretically study the dynamics of quantum accelerator modes. In the simplest case, this involves determining…

We study the statics and dynamics of a binary dipolar Bose-Einstein condensate soliton for repulsive inter- and intraspecies contact interactions with the two components subject to different spatial symmetries $-$ distinct…

Molecular dynamics (MD) is a powerful technique for studying microscopic phenomena, but its computational cost has driven significant interest in the development of deep learning-based surrogate models. We introduce generative modeling of…

We present Molecular Dynamics simulations of the thermal glass transition in a dense model polymer liquid. We performed a comparative study of both constant volume and constant pressure cooling of the polymer melt. Great emphasis was laid…