News and Events:
paul seybold, ph.d - research
Efforts in my research group are being carried out in four general areas:
• Cellular Automata Models of Complex Systems. Cellular automata (CA) are computer programs that evolve according to assigned rules. In cooperation with colleagues at Virginia Commonwealth University we are developing probabilistic stochastic CA models that simulate the evolution of a variety of complex physical and chemical systems. We are actively pursuing applications that include first- and second-order rate processes, excited-state dynamics, enzyme kinetics, random walks and diffusion, partitioning of solutes between two solvents, and liquid-vapor phase phenomena.
• Molecular Structure-Property Relationships. A fundamental principle of chemistry is that the structure of a chemical determines its properties. We are using computer-based methods to find relationships between the structures of molecules and their physical, chemical, and biological properties. Examples of some recent studies on this topic include: (1) physical properties of alkanes and alkenes, (2) physical properties and tissue solubilities of halogenated hydrocarbons, (3) boiling points and aqueous solubilities of alcohols, (4) gas chromatographic retentions of chlorinated dibenzofurans, and polyhalogenated biphenyls, and (5) solubilities of gases in liquids.
• Applied Quantum Chemistry. Quantum chemical calculations are being used to better understand a variety of physical and chemical phenomena. Examples include molecular electronic spectra, carcinogenicities of polycyclic aromatic hydrocarbons, rates of metabolism of halogenated compounds, intermolecular interactions in liquids, and hydrogen bonding effects. Particular interest has centered recently on means for estimating the pK as of various chemical species based on their calculated electronic properties.
• The History and Nature of Science. Interesting phenomena that illustrate the sometimes-erratic development of science and the personalities of those who practice it are being explored.