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.

Use of Confined Dogs for Reducing Deer Damage to Apple Orchards

We assessed the efficacy of free-ranging dogs, confined by buried fences and electronic collars, for reducing deer damage to apple trees in three commercial apple orchards in Oswego County, New York State. During 1995 and 1996, we monitored paired dog-protected and control plots in each orchard. Within dog-protected areas, the percentage of damaged buds was lower, and fruit yield was higher in both 1995 and 1996 than for control plots. Gross economic returns were higher from dog-protected than control plots in both 1995 (by 51%) and 1996 (by 184%). After two seasons of growth, trees planted in May 1995 had nearly three times the cross-sectional area, and were 60% taller if they were in dog-protected rather than control plots. Dogs provided increased economic returns for growers at much lower cost than conventional barrier fencing.