Simple Computation of the Heat of Formation and Density from Theoretically Predicted Values

Report No. ARL-TR-6206
Authors: Edward F.C. Byrd
Date/Pages: September 2012; 48 pages
Abstract: A novel series of scripts have been written in order to dramatically simplify the computation of the U.S. Army Research Laboratory (ARL)-developed crystalline density and heat of formation prediction tools required for the evaluation of performance properties for notional energetic materials. Previously, obtaining these predicted values entailed 7–11 steps consisting of construction of various input files, transcribing data from one output file into the input file of another code, submission and monitoring of calculations to the HPC supercomputers, and error-checking routines all prior to final results being generated. With the advent of the recently developed scripts, a synthetic chemist who is not an expert in computational computing can simply construct the molecular geometry and submit one input file, with the scripts performing all the required file construction, submissions, error checking, and data manipulation. This paper outlines the steps required to gain access to the ARL scripts and supercomputers, as well as information on how to properly use the scripts and support programs.
Distribution: Approved for public release
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Last Update / Reviewed: September 1, 2012