Paddison S.J. – TechConnect Briefs

Electrical Potential Distribution in Nanopores

Gillespie A.R., Paul R., Paddison S.J., Motorola, US

The study of the transport of ionic species through nanopores is a subject of wide interest covering several diverse fields such as biophysics, electrochemistry and polymer science. While, during recent decades, considerable advances have been [...]

Ab-initio Molecular Dynamics of CH3OH at the H2O/Pt interface

Mattsson T.R., Paddison S.J., Sandia National Laboratories, US

Among the engineering achievements, including a reduction in the overall cost of the system, necessary for Direct Methanol Fuel Cells (DMFC) to become a competitive alternative for both portable and stationary power applications, are improved [...]

Development of Thermodynamic Methods for the study of Nanopores

Paul R., Paddison S.J., University of Calgary, CA

A statistical mechanical formalism is presented for the calculation of the thermodynamic properties of the water in nanopores of polymer electrolytes, with particular emphasis on the polarization. We describe a method that exploits the variational [...]

Molecular Modeling of Proton Conduction in Polymer Electrolyte Membranes of Nafion® Type

Paddison S.J., Eikerling M., Zawodzinski_Jr. T.A., Pratt L.R., Los Alamos National Laboratory, US

Molecular mechanisms of proton conduction in polymer electrolyte membranes are addressed by ab initio molecular dynamics calculations, utilizing the VASP program, on the model system trifluoromethane sulfonic acid monohydrate solid. After establishing that the experimental [...]