JCZS: An Intermolecular Potential Database for Performing Accurate Detonation and Expansion Calculations

摘要

Exponential-13,6 (EXP-13,6) potential parameters for 750 gases composed of 48 elements were determined and assembled in a database,referred to as the JCZS database,for use with the Jacobs Cowperthwaite Zwisler equation of state (JCZ3-EOS)~(1). The EXP-13,6 force constants were obtained by using literature values of Lennard-Jones (LJ) potential functions,by using corresponding states (CS) theory,by matching pure liquid shock Hugoniot data,and by using molecular volume to determine the approach radii with the well depth estimated from high-pressure isentropes.The JCZS database was used to accurately predict detonation velocity,pressure,and temperature for 50 different explosives with initial densities ranging from 0.25 g/cm~3 to 1.97 g/cm~3.Accurate predications were also obtained for pure liquid shock Hugoniots,statc properties of nitrogen,and gas detonations at high initial pressures.