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.

Hydrogeologic Setting and Ground-Water Flow Simulations of the Eastern High Plains Regional Study Area, Nebraska

The transport of anthropogenic and natural contaminants to public-supply wells was evaluated in a part of the High Plains aquifer near York, Nebraska, as part of the U.S. Geological Survey National Water-Quality Assessment Program. The aquifer in the Eastern High Plains regional study area is composed of Quaternary alluvial deposits typical of the High Plains aquifer in eastern Nebraska and Kansas, is an important water source for agricultural irrigation and public water supply, and is susceptible and vulnerable to contamination. A six-layer, steady-state ground-water flow model of the High Plains aquifer near York, Nebraska, was constructed and calibrated to average conditions for the time period from 1997 to 2001. The calibrated model and advective particle-tracking simulations were used to compute areas contributing recharge and travel times from recharge areas to selected public-supply wells. Model results indicate recharge from agricultural irrigation return flow and precipitation (about 89 percent of inflow) provides most of the ground-water inflow, whereas the majority of ground-water discharge is to pumping wells (about 78 percent of outflow). Particle-tracking results indicate areas contributing recharge to public-supply wells extend northwest because of the natural ground-water gradient from the northwest to the southeast across the study area. Particle-tracking simulations indicate most ground-water travel times from areas contributing recharge range from 20 to more than 100 years but that some ground water, especially that in the lower confined unit, originates at the upgradient model boundary instead of at the water table in the study area and has travel times of thousands of years.