The structure of surfaces and interfaces of silica (SiO2) is investigated by large scale molecular dynamics computer simulations. In the case of a free silica surface, the results of a classical molecular dynamics simulation are compared to those of an ab initio method, the Car–Parrinello molecular dynamics. This comparative study allows to check the accuracy of the model potential that underli...

Molecular dynamics (MD) simulations were carried out to study the bulk polycrystalline properties of NiTi. Thermally driven phase transitions NiTi between martensite and austenitewere simulated using single crystalline simulation domains. With external stress boundary conditions, MD successfully predicted experimentally observed transformation temperatures polycrystalline. Elastic characteristi...

A Molecular Dynamic (MD) system is defined by the position and momentum of particles and their interactions. The dynamics of a system can be evaluated by an N-body problem and the simulation is continued until the energy reaches equilibrium. Thus, solving the dynamics numerically and evaluating the interaction is computationally expensive even for a small number of particles in the system. The ...

We perform a numerical study of the fluctuations of the rescaled hydrodynamic transverse velocity field during the cooling state of a homogeneous granular gas. We are interested in the role of Molecular Chaos for the amplitude of the hydrodynamic noise and its relaxation in time. For this purpose we compare the results of Molecular Dynamics (MD, deterministic dynamics) with those from Direct Si...

Abstract In order to study the effects of coarse grain size and Ni content on mechanical properties, molecular dynamics (MD) simulation nanocrystalline (NC) Ni-W alloys with bimodal structure is carried out. The NC samples are established by embedding into fine matrix. solute atoms in segregated boundary affected zone (GBAZ) through severe plastic deformation (SPD). uniaxial tensile shows that ...

Molecular dynamics (MD) simulation is used increasingly often for materials design to reduce the costs associated with the pure experimental approach. Complex MD simulations are, however, notoriously hard to set up. It requires expertise in several distinct areas, including the peculiarities of a particular simulator tool, the chemical properties of the family of materials being studied, as wel...

While tRNA and aminoacyl-tRNA synthetases are classes of biomolecules that have been extensively studied for decades, the finer details of how they carry out their fundamental biological functions in protein synthesis remain a challenge. Recent molecular dynamics (MD) simulations are verifying experimental observations and providing new insight that cannot be addressed from experiments alone. T...

Molecular dynamics (MD) simulations of a Lennard–Jones fluid in an inhomogeneous external field generate steady-state profiles of density and pressure with nanoscopic heterogeneities. The continuum level of mass, momentum, and energy transport balances is capable of reproducing the MD profiles only when the equation of state for pressure as a function of density is extracted directly from the m...

We examined real-time-propagation time-dependent density functional theory (rtp-TDDFT) coupled with molecular dynamics (MD), which uses single-particle representation of time-evolving wavefunctions allowing exchange of orbital characteristics between occupied and empty states making the effective Kohn-Sham Hamiltonian dependent on the potential energy surfaces (PESs). This scheme is expected to...

Molecular dynamics (MD) simulation is an established method for studying the conformational changes that are important for protein function. Recent advances in hardware and software have allowed MD simulations over the same timescales as experiment, improving the agreement between theory and experiment to a large extent. However, running such simulations are costly, in terms of resources, stora...