Yes! The SB potential, developed by Smith and Bharadwaj, is a quantum-chemistry-based force field specifically designed to model HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) with flexible molecules. It includes energy terms for bonds, angles, torsions, dihedrals, and non-bonded interactions like Buckingham and Coulomb forces.
For β-HMX, which is the most stable polymorph at room temperature, molecular dynamics simulations using the SB potential have been used to calculate:
- Unit cell parameters
- Coefficients of thermal expansion
- Enthalpy of sublimation
- Intermolecular and intramolecular potential energies
One detailed reference is a study by Bedrov, Smith, and Sewell, which reports that the intermolecular energy for β-HMX is approximately −48.0 kcal/mol, and the intramolecular energy contribution is −0.8 kcal/mol, leading to a sublimation enthalpy of about 45.5 kcal/mol.
Yes, some of the references are here:
1. Smith, G. D., & Bharadwaj, R. K. (1999). Quantum Chemistry Based Force Field for Simulations of HMX (https://www.sci.utah.edu/publications/Smi1999a/1999_Smith_Bharadwaj_Simulations_of_HMX.pdf?).,
2. Dislocation Energy and Line Tension in Molecular Crystals
(https://pubs.aip.org/aip/jap/article/127/5/055108/595149/Dislocation-energy-and-line-tension-in-molecular?), and
3. Shear Localization in Molecular Crystals. (https://pubs.aip.org/aip/jap/article/128/10/105902/1077762/Shear-localization-in-molecular-crystal?)
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