James D. Kubicki focuses his research on determining atomic structures in non-crystalline systems and geochemical reaction mechanisms. Problems of interest include mineral surfaces, dissolution, metal-organic complexation, structure of natural organic matter, contaminant chemistry and silicate glass structure. The dominant approach to these problems has been to combine molecular modeling techniques with experiments and spectroscopic analysis. Molecular modeling methods, such as molecular orbital and density functional theories, are extremely useful in deciphering spectra of complex materials. Molecular dynamics simulations are able to provide detailed mechanistic information on kinetic processes.
 

Modeling hydration of mineral surfaces - H2O on SiO2

Modeling PAH-soot interactions - Adsorption of pyrene into hexane soot

Prediction of chemical properties for PAHS - log (Kow) vs. solvation energy

 Modeling Melting - Mg-perovskite crystal and MgSiO3 melt

Glass structure - Tricluster structures, energetics and NMR chemical shifts