MOLECULAR DYNAMICS STUDIES OF SIMPLE MODEL FLUIDS AND WATER CONFINED IN CARBON NANOTUBE

Molecular Dynamics (MD) simulation is one of the most important computational techniques with broad applications in physics, chemistry, chemical engineering, materials design and biological science. Traditional computational chemistry refers to quantum calculations based on solving Schrodinger equations. Later developed Density Functional Theory (DFT) based on solving Kohn-Sham equations became the more popular ab initio calculation technique which could deal with ~1000 atoms by explicitly considering electron interactions. In contrast, MD simulation based on solving classical mechanics equations of motion is a totally different technique in the field of computational chemistry. Electron interactions were implicitly included in the empirical atom-based potential functions and the system size to be investigated can be extended to ~106 atoms. The thermodynamic properties of model fluids are mainly determined by macroscopic quantities, like temperature, pressure, density. The quantum effects on thermodynamic properties like melting point, surface tension are not dominant. In this work, we mainly investigated the melting point, surface tension (liquid-vapor and liquid-solid) of model fluids including Lennard-Jones model, Stockmayer model and a couple of water models (TIP4P/Ew, TIP5P/Ew) by means of MD simulation. In addition, some new structures of water confined in carbon nanotube were discovered and transport behaviors of water and ions through nano-channels were also revealed.

Monitoring Raccoon Rabies in Alabama: The Potential Effects of Habitat and Demographics

Density, morphometrics, and disease prevalence of raccoon populations were determined in 4 habitats (agriculture, riverine, managed, and forested) in central Alabama. In addition we monitored 71 collared raccoons to determine survival. Density estimates were similar in the agriculture (ag) and riverine habitats in central Alabama with 8 raccoons/km2, and lower in the forested habitat at 5 raccoons/ km2. Retention of juveniles did not appear to contribute to observed higher populations in the riverine and ag habitat. Although the riverine and ag, possibly due to supplemental resources, likely provide better habitat for raccoons, we found only body size in female raccoons to be different across habitats (P = 0.001). Human-caused mortality (either hunting or missing and presumed killed) was the main cause of mortality in several raccoon populations during fall; however, fall survival did not differ between the habitats (χ = 1.47, d.f. = 3, P = 0.69). Although rabies and distemper virus were prevalent in all habitats, they did not appear to contribute to mortality even with a high proportion of the population exhibiting positive CDV titers (ag – 44%, managed- 50%) and rabies titers (managed- 57% and riverine habitat-60%).