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Molecular dynamics simulations in the grand canonical ensemble: Application to clay mineral swelling

✍ Scribed by Shroll, Robert M.; Smith, David E.


Book ID
120405162
Publisher
American Institute of Physics
Year
1999
Tongue
English
Weight
382 KB
Volume
111
Category
Article
ISSN
0021-9606

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Molecular dynamics simulation in the gra
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## 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