Chemical Systems: Energetics, Dynamics, Structure(Campell, J.A.)

Chemical Energetics and Thermodynamics

Computational Chemical Dynamics of Complex Systems

We are focusing on addressing the challenges of accurately treating both the energetics and dynamics of molecular processes in both gas and condensed phases. The project includes tools for calculating reaction rates and transport properties and for investigating energetic processes, catalysis, and dynamics. We have developed protocols for calculating relevant thermodynamic and kinetic parameter...

Ab initio surface energetics: Beyond chemical accuracy

Density functional theory (DFT) is the work–horse of modern materials modeling techniques, but scattered evidence indicates it often fails for important surface properties. This thesis investigates how DFT estimates of the surface energy (σ) and molecular adsorption energies of ionic systems are affected by the choice of exchange–correlation (xc) functional. Accurate diffusion Monte–Carlo (DMC)...

Chemical Dynamics of Monodispersed Iron Oxide Nanoparticles

This study is comprised of the synthesis and characterization of uniform fine particles of iron oxide in different shapes and sizes. Varying amounts of iron (III) chloride and sodium dihydrogen phosphate was heated at 98 oC for various periods, following the forced hydrolysis method. Scanning electron microscopic analysis showed that the shape and size of the precipitated particl...

Dynamics and energetics of scallop locomotion

A dynamic model for a swimming scallop was developed which integrates the mechanical properties of the hinge ligaments, valve inertia, the external fluid-flow reaction, the fluid pressure in the mantle cavity and the muscle contraction. Kinematic data were recorded for a swimming Placopecten magellanicus from high-speed film analysis. Dynamic loading experiments were performed to provide the re...