Elastic bag model for molecular dynamics simulations of solvated systems: application to liquid argon.

Elastic bag model for molecular dynamics simulations of solvated systems: application to liquid water and solvated peptides.

The fluctuating elastic boundary (FEB) model for molecular dynamics has recently been developed and validated through simulations of liquid argon. In the FEB model, a flexible boundary which consists of particles connected by springs is used to confine the solvated system, thereby eliminating the need for periodic boundary conditions. In this study, we extend this model to the simulation of bul...

Molecular Dynamics Investigation of The Elastic Constants and Moduli of Single Walled Carbon Nanotubes

Determination of the mechanical properties of carbon nanotubes is an essential step in their applications from macroscopic composites to nano-electro-mechanical systems. In this paper we report the results of a series of molecular dynamics simulations carried out to predict the elastic constants, i.e. the elements of the stiffness tensor, and the elastic moduli, namely the Young’s and shear mod...

Parallel Molecular Dynamics Simulation on Elastic Properties of Solid Argon

Parallel Molecular Dynamics Stencil has been developed to execute effectively large-scale parallel molecular dynamics simulations. The Stencil is adapted to varieties of molecular dynamics simulations without special attention to parallelization techniques. As an example of large-scale simulation using this Stencil, the adiabatic elastic constants of solid argon in crystalline and amorphous sta...

Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations

Investigation of isomorph-invariance in liquid methane by molecular dynamics simulation

In this paper, isomorph invariance of liquid methane is investigated by means of constant-NVT molecular dynamics simulations. According to the data extracted from simulations, equilibrium fluctuations show strong correlation between potential energy U and virial W. We also generated isomorph state points and investigated invariance of certain thermodynamic, structural, and dynamical properties....