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Grand canonical ensemble molecular dynamics simulation of water solubility in polyamide-6,6

✍ Scribed by Eslami, Hossein ;Mehdipour, Nargess

Book ID
126805168
Publisher
Royal Society of Chemistry
Year
2011
Tongue
English
Weight
698 KB
Volume
13
Category
Article
ISSN
1463-9076

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πŸ“œ SIMILAR VOLUMES

Molecular dynamics simulation in the gra
Molecular dynamics simulation in the grand canonical ensemble
✍ Hossein Eslami; Florian MΓΌller-Plathe πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons 🌐 English βš– 264 KB

## Abstract An extended system Hamiltonian is proposed to perform molecular dynamics (MD) simulation in the grand canonical ensemble. The Hamiltonian is similar to the one proposed by Lynch and Pettitt (Lynch and Pettitt, J Chem Phys 1997, 107, 8594), which consists of the kinetic and potential ene