The compatibilities of polymer blends, Polypropylene(PP) and Polyamide12(PA12), was simulated by molecular dynamics(MD) simulations. Density, cohesive energy density (CED) ,and solubility parameters(δ) of pure substances and PP/PA12 blends were calculated by MD simulations with the COMPASS force field for the prediction of polymer blends compatibility . Results showed that PP/PA12 is not miscri...

Large-scale molecular dynamics (MD) simulations on two-phase immiscible flows show that, associated with the moving contact line, there is a very large 1/x partial-slip region where x denotes the distance from the contact line. This power-law partial-slip region is verified in large-scale adaptive continuum calculations based on a local, continuum hydrodynamic formulation, which has proved succ...

In order to get the dynamic molecule model from the static one, the molecular dynamics (MD) simulation needs to be performed. Some software sets such as GROMACS are used for that purpose. Unfortunately they lack GUI. The Dynamics PyMOL plugin allows researcher to perform MD simulations directly from the PyMOL software by GUI-based interface of GROMACS tools. This paper describes many improvemen...

Molecular dynamics (MD) simulations provide essential information about the thermodynamics and kinetics of proteins. Technological advances in both hardware and algorithms have seen this method accessing timescales that used to be unreachable only few years ago. The quest to simulate slow, biologically relevant macromolecular conformational changes, is still open. Here, we present an approximat...

Polarization is an important component of molecular interactions and is expected to play a particularly significant role in inhomogeneous environments such as pores and interfaces. Here we investigate the effects of polarization in the gramicidin A ion channel by performing quantum mechanics/molecular mechanics molecular dynamics (MD) simulations and comparing the results with those obtained fr...

The present paper aims at evaluating non-classical continuum parameters for each class of armchair and zigzag single-walled CNTs focusing on the scale effect in their flexural behavior observed molecular dynamics (MD) simulations. Through a non-linear optimization approach, bending rigidities obtained from atomistic simulations are compared to those derived continua. For MD simulations, novel m...