The molecular dynamics computer simulation method has been used to study sulfuric and methanesulfonic acids. Calculations have been carried out between 200 K and 400 K using reliable force fields. Thermodynamic properties, ...

Classical molecular dynamics simulations of aqueous methanesulfonic acid solutions have been con- ducted at room temperature in the entire composition range. The dissociation of the acid has been con- sidered according to ...

One of the current research topics in atmospheric physics is the study of the influence of sulphate aerosols in the atmospheric dynamics; particularly, in the acid rain or in the greenhouse effect. In many cases these ...

Amorphous polyaniline emeraldine base has been investigated using atomistic classical molecular dynamics simulations. Initially, different sets of force-field parameters, which differ in the atomic charges and/or the van ...

The polaronic and bipolaronic forms of polyaniline emeraldine salt (PAni-ES) in the amorphous solid state have been simulated using classical molecular dynamics (MD) and hybrid quantum mechanical/molecular mechanical-molecular ...

Interactions, in terms of both binding energies and microscopic organization, of water molecules absorbed by hydrophilic polyaniline emeraldine base have been investigated using quantum mechanical calculations, molecular ...