Sorescu-Rice-Thompson

In the development of the set of intermolecular potentials for the nitramine crystals Sorescu, Rice, and Thompson [112-115] have considered as the starting point the general principles of atom-atom potentials, proven to be successful in modeling a large number of organic crystals [120,123]. Particularly, it was assumed that intermolecular interactions can be separated into dispersive-repulsive interactions of van der Waals and electrostatic interactions. An additional simplification has been made by assuming that the intermolecular interactions depend only on the interatomic distances and that the same type of van der Waals potential parameters can be used for the same type of atoms, independent of their valence state. The non-electric interactions between molecules have been represented by Buckingham exp-6 functions,... 

ManaaMR (2003) Initiation and decomposition mechanism of energetic materials. In Politzer P, Murray J (eds) Theoretical and computational chemistry, Vol. 13, Energetic materials. Part 2, Detonation, combustion. Elsevier, Amsterdam, p 71 Goto N, Yamawaki H, Tonokura K, Wakabayashi K, Yoshida M, Koshi M (2004) Mat Sci Forum, Vols. 465-466. Trans Tech Publ, Switzerland, p 189 Rice BM, Hare J, Pai SV, Mattson W, Krasko G, Trevino SF, Sorescu DC, Thompson DL (2001) Khim Fiz 20(5) 9... 

D.C. Sorescu, B.M. Rice, D.L. Thompson, Molecular Packing and NPT-Molecular Dynamics Investigation of the Transferability of the RDX Intermolecular Potential to 2,4,6,8,10,12-Hexanitrohexaazaisowurtzitane, J. Phys Chem B, 102 (1998) 948-952. ibid A Transferable Intermolecular Potential for Nitramine Crystals J. Phys Chem A, 102 (1998) 8386-8392. ibid Theoretical Studies of the Hydrostatic Compression of RDX, HMX, HNIW, and PETN Crystals, J. Phys Chem B, 103 (1999) 6783-6790. 

Sorescu, D. C., Rice, B. M. and Thompson, D. L. (1997). Intermolecular potential for the hexahydro-l,3,5,7-trinitro-l,3,5-s-triazine crystal a crystal packing, Monte Carlo, and molecular dynamics study. J. Phys. Chem. B, 101, 798-808. [283]... 

Sorescu DC, Rice BM, Thompson DL (2003) Molecular dynamic simulations of energetic materials. In Politzer P, Murray J (eds) Theoretical and computational chemistry, vol 13, Energetic Materials, Part 1, Decomposition, crystal and molecular properties. Elsevier, Amsterdam, p 125... 

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