Molecular Dynamics for Low Temperature Plasma-Surface Interaction Studies

The mechanisms of physical and chemical interactions of low temperature plasmas with surfaces can be fruitfully explored using molecular dynamics (MD) simulations. MD simulations follow the detailed motion of sets of interacting atoms through integration of atomic equations of motion, using inter-atomic potentials that can account for bond breaking and formation that result when energetic species from the plasma impact surfaces. This article summarizes the current status of the technique for various applications of low temperature plasmas to material processing technologies. The method is reviewed, and commonly used inter-atomic potentials are described. Special attention is paid to the use of MD in understanding various representative applications, including tetrahedral amorphous carbon film deposition from energetic carbon ions; the interactions of radical species with amorphous hydrogenated silicon films; silicon nano-particles in plasmas; and plasma etching.Comment: Manuscript #271801, Accepted in J. Phys. D, November 10th, 200

Achieving Deep Cuts in the Carbon Intensity of U.S. Automobile Transportation by 2050: Complementary Roles for Electricity and Biofuels

Passenger cars in the United States (U.S.) rely primarily on petroleum-derived fuels and contribute the majority of U.S. transportation-related greenhouse gas (GHG) emissions. Electricity and biofuels are two promising alternatives for reducing both the carbon intensity of automotive transportation and U.S. reliance on imported oil. However, as standalone solutions, the biofuels option is limited by land availability and the electricity option is limited by market adoption rates and technical challenges. This paper explores potential GHG emissions reductions attainable in the United States through 2050 with a county-level scenario analysis that combines ambitious plug-in hybrid electric vehicle (PHEV) adoption rates with scale-up of cellulosic ethanol production. With PHEVs achieving a 58% share of the passenger car fleet by 2050, phasing out most corn ethanol and limiting cellulosic ethanol feedstocks to sustainably produced crop residues and dedicated crops, we project that the United States could supply the liquid fuels needed for the automobile fleet with an average blend of 80% ethanol (by volume) and 20% gasoline. If electricity for PHEV charging could be supplied by a combination of renewables and natural-gas combined-cycle power plants, the carbon intensity of automotive transport would be 79 g CO2e per vehicle-kilometer traveled, a 71% reduction relative to 2013

Molecular dynamics simulations of non-equilibrium systems

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