Abstract
The extended system Hamiltonian for carrying out grand canonical ensemble molecular dynamics simulations is reformulated. This new Hamiltonian includes a generalized treatment of the reference state partition function of the total chemical potential that reproduces the ideal gas behavior and various previous partitionings of ideal and excess terms. Initial calculations are performed on a system of Lennard-Jones particles near the triple point and on liquid water at room temperature.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 8594-8610 |
| Number of pages | 17 |
| Journal | Journal of Chemical Physics |
| Volume | 107 |
| Issue number | 20 |
| State | Published - Nov 22 1997 |
| Externally published | Yes |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Grand canonical ensemble molecular dynamics simulations : Reformulation of extended system dynamics approaches. / Lynch, Gillian C.; Pettitt, Bernard.
In: Journal of Chemical Physics, Vol. 107, No. 20, 22.11.1997, p. 8594-8610.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Grand canonical ensemble molecular dynamics simulations
T2 - Reformulation of extended system dynamics approaches
AU - Lynch, Gillian C.
AU - Pettitt, Bernard
PY - 1997/11/22
Y1 - 1997/11/22
N2 - The extended system Hamiltonian for carrying out grand canonical ensemble molecular dynamics simulations is reformulated. This new Hamiltonian includes a generalized treatment of the reference state partition function of the total chemical potential that reproduces the ideal gas behavior and various previous partitionings of ideal and excess terms. Initial calculations are performed on a system of Lennard-Jones particles near the triple point and on liquid water at room temperature.
AB - The extended system Hamiltonian for carrying out grand canonical ensemble molecular dynamics simulations is reformulated. This new Hamiltonian includes a generalized treatment of the reference state partition function of the total chemical potential that reproduces the ideal gas behavior and various previous partitionings of ideal and excess terms. Initial calculations are performed on a system of Lennard-Jones particles near the triple point and on liquid water at room temperature.
UR - http://www.scopus.com/inward/record.url?scp=0000334579&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0000334579&partnerID=8YFLogxK
M3 - Article
VL - 107
SP - 8594
EP - 8610
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 20
ER -