Related papers: Large Scale Molecular Dynamics Simulations of Homo…
A quantum molecular model for fermions is investigated which works with antisymmetrized many-body states composed of localized single-particle wave packets. The application to the description of atomic nuclei and collisions between them…
Molecular Dynamic (MD) approach is applied to study the converging cylindrical shock waves in a dense Lennard-Jones (LJ) fluid. MD method is based on tracking of the atom motions and hence it has an fundamental advantages over hydrodynamic…
This paper is devoted to semiclassical molecular dynamics simulation of nondegenerate hydrogen plasma using an improved Kelbg pseudopotential. The main novelty of our method is accounting for the finite size of electrons. This modification…
The Lennard-Jones (LJ) potential is a cornerstone of Molecular Dynamics (MD) simulations and among the most widely used computational kernels in science. The potential models atomistic attraction and repulsion with century old prescribed…
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…
Molecular dynamics simulation is used to model the self-assembly of polyhedral shells containing 180 trapezoidal particles that correspond to the T=3 virus capsid. Three kinds of particle, differing only slightly in shape, are used to…
We investigate a new mechanism for the cosmological QCD phase transition: inhomogeneous nucleation. The primordial temperature fluctuations, measured to be $\delta T/T \sim 10^{-5}$, are larger than the tiny temperature interval, in which…
Molecular dynamic (MD) simulations are applied to investigate the dependency of the kinetic friction coefficient on the temperature at the nano-scale. The system is comprised of an aluminum spherical particle consisting of 32000 atoms in an…
We investigate the quantum phases of hard-core bosonic atoms in an extended Hubbard model where particles interact via soft-shoulder potentials in one dimension. Using a combination of field-theoretical methods and strong-coupling…
Efficient implementations of the classical molecular dynamics (MD) method for Lennard-Jones particle systems are considered. Not only general algorithms but also techniques that are efficient for some specific CPU architectures are also…
Thermodynamical variables and their time evolution are studied for central relativistic heavy ion collisions from 10.7 to 160 AGeV in the microscopic Ultrarelativistic Quantum Molecular Dynamics model (UrQMD). The UrQMD model exhibits…
The growth of homogeneously nucleated droplets in water vapor at the fixed temperatures T=273, 283, 293, 303, 313, 323, 333, 343, 353, 363 and 373 K (the pressure $p=1$ atm.) is investigated on the basis of the coarse-grained molecular…
Ultracold fermionic atoms in optical lattices offer pristine realizations of Hubbard models, which are fundamental to modern condensed matter physics. Despite significant advancements, the accessible temperatures in these optical lattice…
Parallelism of tight-binding molecular dynamics simulations is presented by means of the order-N electronic structure theory with the Wannier states, recently developed (J. Phys. Soc. Jpn. 69,3773 (2000)). An application is tested for…
Molecular dynamics simulations are performed to study spatially heterogeneous dynamics in a model of viscous silica above and below the critical temperature of the mode coupling theory, $T_{MCT}$. Specifically, we follow the evolution of…
We construct a new class of phenomenological equations of state for homogeneous matter for use in simulations of hot and dense matter in local thermodynamic equilibrium. We construct a functional form which respects experimental,…
Aqueous lithium chloride solutions up to very high concentrations were investigated in classical molecular dynamics simulations. Various force fields based on the 12-6 Lennard-Jones model, parametrized for non-polarizable water solvent…
The molecular dynamics simulation code ls1 mardyn is presented. It is a highly scalable code, optimized for massively parallel execution on supercomputing architectures, and currently holds the world record for the largest molecular…
Experimental studies of the glassy slowdown in molecular liquids indicate that the high-temperature activation energy $E_{\infty}$ of glass-forming liquids is directly related to their glass transition temperature $T_{\text{g}}$. To further…
The behavior of nuclear matter is studied at low densities and temperatures using classical molecular dynamics with three different sets of potentials with different compressibility. Nuclear matter is found to arrange in crystalline…