5 papers
Strong Electronic Polarization of the C60 Fullerene by the Imidazolium-Based Ionic Liquids: Accurate Insights from Born-Oppenheimer Molecular Dynamics Simulations
Vitaly V. Chaban, Eudes Eterno Fileti
Fullerenes are known to be polarizable due to the strained carbon-carbon bonds and high surface curvature. Electronic polarization of fullerenes is of steady practical importance,…
The Force Field for Amino Acid Based Ionic Liquids: Polar Residues
Eudes Eterno Fileti, Vitaly V. Chaban
Ionic liquids (ILs) constitute one of the most active fields of research nowadays. Many organic and inorganic molecules can be converted into ions via relatively simple procedures.…
Aqueous Solutions of Amino Acid Based Ionic Liquids. Dispersion and Structure
Vitaly V. Chaban, Eudes Eterno Fileti
New ionic liquids (ILs) are continuously introduced involving an increasing number of organic and inorganic ions. Amino acid based ILs (AAILs) represent a specific interest due to…
Reactive Molecular Dynamics Simulation of a Buckybomb
Vitaly V. Chaban, Eudes Eterno Fileti, Oleg V. Prezhdo
Abstract. Energetic materials, such as explosives, propellants and pyrotechnics, are widely used in civilian and military applications. Nanoscale explosives represent a special gro…
The Scaled-Charge Additive Force Field for Amino Acid Based Ionic Liquids
Eudes Eterno Fileti, Vitaly V. Chaban
Abstract. Ionic liquids (ILs) constitute an emerging field of research. New ILs are continuously introduced involving more and more organic and inorganic ions. Amino acid based ILs…