Borodin O. – TechConnect Briefs

Multiscale Modeling of Polymer Based Nanomaterials

Smith G.D., Smith J.S., Bedrov D., Borodin O., Smith G.D., Smith J.S., University of Utah, US

In materials design and engineering there is a need for fundamental information that spans large scales of time and distances, from the quantum chemical nature of interactions to the macroscopic mechanical, and electrical properties. In [...]

Modeling of PDMS – Silica Nanocomposites

Smith G.D., Smith J.S., Smith G.D., Smith J.S., Borodin O., University of Utah, US

A hydrogen bonding pathway between polydimethylsiloxane (PDMS) and hydroxyl groups on a silica surface was studied using quantum chemistry calculations of disiloxane and hexamethyldisiloxane molecules with small silica clusters. A newly developed classical force field [...]

Dynamic, Transport, and Mechanical Properties of Polymer Nanocomposites and Nanocomposite Solid Polymer Electrolytes

Borodin O., Smith G.D., Bedrov D., Bardenhagen S.G., Nairn J., University of Utah, US

Molecular dynamics simulations have been performed on PEO-based polymer nanocomposites and nanocomposite polymer electrolytes. MD simulations revealed that the PEO density is significantly perturbed by TiO2 surfaces, PEO and ion dynamics in the vicinity of [...]