Polarizable molecular interactions in condensed phase and their equivalent nonpolarizable models

On the structure of ionic liquids: comparisons between electronically polarizable and nonpolarizable models I.

An electronically polarizable model, based on the AMBER nonpolarizable model, has been developed for the ionic liquid (IL) 1-ethyl-3-methyl-imidazolium nitrate (EMIM(+)/NO(3)(-)). Molecular dynamics simulation studies were then performed with both the polarizable and nonpolarizable models. These studies suggest EMIM(+) cations have a strong tendency to pack with their neighboring imidazolium ri...

Polarizable and nonpolarizable force fields for alkyl nitrates.

Quantum-chemistry-based many-body polarizable and two-body nonpolarizable atomic force fields were developed for alkyl nitrate liquids and pentaerythritol tetranitrate (PETN) crystal. Bonding, bending, and torsional parameters, partial charges, and atomic polarizabilities for the polarizable force field were determined from gas-phase quantum chemistry calculations for alkyl nitrate oligomers an...

Phase Coexistence Properties of Polarizable Water Models

Viral Infections and their Role in Autoimmune Diseases, with Emphasis on Mechanisms and Molecular Interactions

Introduction: The exact cause of most autoimmune diseases is still unknown; however, several factors play a role in causing or exacerbating autoimmune reactions. In addition to environmental factors such as bacterial, parasitic, fungal and viral infections, factors such as genetic characteristics and lifestyle are also included. Infections caused by viruses usually trigger a strong immune respo...

Interactions of polarizable media in water: a molecular dynamics approach.

We investigate the interactions of polarizable solutes in water as a function of the solute permittivity. A generic and computationally efficient simulation methodology for the investigation of systems involving dielectric discontinuities is introduced. We report results for interactions between two polarizable cylindrical solutes of nanometer dimensions, which demonstrate that the interactions...