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Biological and Chemical Physics

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2005

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Full-Text Articles in Engineering

Genetic Programming For Multitimescale Modeling, Kumara Sastry, Duane D. Johnson, David E. Goldberg, Pascal Bellon Aug 2005

Genetic Programming For Multitimescale Modeling, Kumara Sastry, Duane D. Johnson, David E. Goldberg, Pascal Bellon

Duane D. Johnson

A bottleneck for multitimescale thermally activated dynamics is the computation of the potential energy surface. We explore the use of genetic programming (GP) to symbolically regress a mapping of the saddle-point barriers from only a few calculated points via molecular dynamics, thereby avoiding explicit calculation of all barriers. The GP-regressed barrier function enables use of kinetic Monte Carlo to simulate real-time kinetics (seconds to hours) based upon realistic atomic interactions. To illustrate the concept, we apply a GP regression to vacancy-assisted migration on a surface of a concentrated binary alloy (from both quantum and empirical potentials) and predict the diffusion …

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Lethality Of Bacillus Anthracis Spores Due To Short Duration Heating Measured Using Infrared Spectroscopy, Kristina M. Goetz Mar 2005

Lethality Of Bacillus Anthracis Spores Due To Short Duration Heating Measured Using Infrared Spectroscopy, Kristina M. Goetz

Theses and Dissertations

There are a number of analytical and semi-empirical models that describe the behavior of particulate matter in the atmosphere. Many of these require modification for all types of weather, dry versus wet deposition, and overall effects can be quite non-linear. Rainfall (rate, drop size, etc.), snowfall (rate, flake size, etc.), humidity, pressure, temperature, and combination of these greatly affect particle settling and washout rates. To that end, a method for tracking released constituents using the Regional Atmospheric Modeling System (RAMS) microphysics package is developed by modifying one of the hydrometeor categories (hail) in the microphysics package. The RAMS microphysics package …

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