Molecular dynamics simulations are used to study the flexibility of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX). A potentiaienergy surface was constructed using spectroscopic and theoretical data. The activation barrier for the boat-to-twist-boat pseudorotation is calculated to be 0.8 kcal mol-I.
Molecular Dynamics Simulations of Gas Phase Condensation of Silicon Carbide Nanoparticles
โ Scribed by P. Erhart; K. Albe
- Publisher
- John Wiley and Sons
- Year
- 2005
- Tongue
- English
- Weight
- 628 KB
- Volume
- 7
- Category
- Article
- ISSN
- 1438-1656
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## Abstract We have explored the impact of a number of basic simulation parameters on the results of a recently developed hybrid molecular dynamicsโquantum mechanics (MDโQM) method (Mercer et al., J Phys Chem B 1999, 103, 7720). The method utilizes MD simulations to explore the groundโstate configu