Quasiharmonic lattice-dynamics and molecular-dynamics calculations for the Lennard-Jones solids

Molecular Dynamics Simulations Beyond the Lennard- Jones Particles

The computational power of computers available to students has increased to the point that it is now feasible to build interactive molecular dynamics (MD) simulations that can be used in education [1]. Observing important physical processes, such as diffusion, phase transitions, selfassembly, chemical reactions and so on, emerging from the time evolution of an atomic-scale model was found usefu...

Collision dynamics of nanoscale Lennard-Jones clusters

An investigation of collision dynamics of nanoparticles for a broad range of impact factors and collision speeds is presented. The investigation is based on molecular dynamics simulations in conjunction with the Lennard-Jones interaction potential thus making the results applicable for a broad range of material properties. Identification criteria are used to classify the collision dynamics into...

Isomerization rates and mechanisms for the 38-atom Lennard- Jones cluster determined using molecular dynamics and temperature accelerated molecular dynamics

We have simulated the isomerization of 38-atom Lennard-Jones clusters (LJ38) – a well-known prototype system for global-optimization and energy landscape analyses – over a wide range of temperatures using a combination of molecular dynamics (MD) and temperature accelerated dynamics (TAD). At high temperatures, we find that (surprisingly) MD with steepest descent quenches (MDSDQ) is effective fo...

Comparative study of quasiharmonic lattice dynamics, molecular dynamics and Debye model applied to MgSiO3 perovskite

We consider three independent methodologies for calculating thermal equation of state (EOS) of the major earth-forming mineral, orthorhombic MgSiO3 perovskite: molecular dynamics (MD), lattice dynamics (LD) and Debye model (DM). Using the most recent developments in the GULP code, we derive a new interatomic potential, which is demonstrated to be extremely robust at both high temperatures and h...

Molecular dynamics simulation for the formation of magic-number clusters with a Lennard-Jones potential.