Classical Molecular Dynamics Simulation for Material Design.

Supplementary Material: Classical-path integral adaptive resolution in molecular simulation

Investigation of Melting by Molecular Dynamics Simulation

The melting of a 64 ion microcrystal of KCI was studied by means of a molecular dynamics computer simulation. We used a central pair interaction with an inverse power law repulsion. The thermodynamics, kinetic and structural properties such as melting temperature, latent heat, mean square displacement, diffusion constant, radial distribution function and bond angle distribution are calculated. ...

Biosensor Design through Molecular Dynamics Simulation

Abstract—The beginning of 21st century has witnessed new advancements in the design and use of new materials for biosensing applications, from nano to macro, protein to tissue. Traditional analytical methods lack a complete toolset to describe the complexities introduced by living systems, pathological relations, discrete hierarchical materials, cross-phase interactions, and structure-property ...

Classical molecular-dynamics simulation of the hydroxyl radical in water.

We have studied the hydration and diffusion of the hydroxyl radical OH0 in water using classical molecular dynamics. We report the atomic radial distribution functions, hydrogen-bond distributions, angular distribution functions, and lifetimes of the hydration structures. The most frequent hydration structure in the OH0 has one water molecule bound to the OH0 oxygen (57% of the time), and one w...

Quantum - Classical Molecular Dynamics

We study time integration methods for equations of mixed quantum-classical molecular dynamics in which Newtonian equations of motion and Schrr odinger equations are nonlinearly coupled. Such systems exhibit diierent time scales in the classical and the quantum evolution, and the solutions are typically highly oscillatory. The numerical methods use the exponential of the quantum Hamiltonian whos...