Theoretical study of the trans-stilbene isomerization reaction in ethane
A theoretical investigation of the experimental measurements of the isomerization rate of trans-stilbene in liquids is presented. Monte Carlo and molecular dynamics simulations of the reaction indicat...
A theoretical investigation of the experimental measurements of the isomerization rate of trans-stilbene in liquids is presented. Monte Carlo and molecular dynamics simulations of the reaction indicat...
Electron states of benzene–Br2 donor–acceptor complex: HeI photoelectron spectroscopy and ab initio molecular orbital study
HeI photoelectron spectrum of weakly bonded -donor complex of benzene with Br2 is obtained. Benzene orbitals are shifted to higher binding energy by 0.25 eV and the bromine orbitals to lower binding e...
HeI photoelectron spectrum of weakly bonded -donor complex of benzene with Br2 is obtained. Benzene orbitals are shifted to higher binding energy by 0.25 eV and the bromine orbitals to lower binding e...
Expanded grand canonical and Gibbs ensemble Monte Carlo simulation of polymers
J. Chem. Phys. 105, 4391 (1996); doi:10.1063/1.472257
Issue Date: 8 September 1996
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A novel formalism is presented for simulation of polymers in expanded grand canonical and expanded Gibbs ensembles. Molecular creation and destruction attempts are replaced by transition attempts between states of a tagged chain of variable length. Results are presented for expanded grand canonical simulations of hard-core chain fluids in the bulk and in a slit pore and for expanded Gibbs ensemble simulations of vapor–liquid equilibria for square-well chains. ©1996 American Institute of Physics.
| History: | Received 17 April 1996; accepted 5 July 1996 |
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http://link.aip.org/link/?JCPSA6/105/4391/1 |
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Connotea
CiteULike
del.icio.us
BibSonomy
KEYWORDS and PACS
POLYMERS,
MONTE CARLO METHOD,
SIMULATION,
PARTITION FUNCTIONS,
CONFIGURATION INTERACTION,
CHAINS,
CANONICAL ENSEMBLE,
CHEMICAL POTENTIAL
- 02.70.Lq
Mathematical methods in physics Computational techniques Monte Carlo and statistical methods - 31.15.Bs
Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Statistical model calculations (including Thomas
Fermi and ThomasFermiDirac models)
- YEAR: 1996
RELATED DATABASES
PUBLICATION DATA
0021-9606 (print)
1089-7690 (online)
AIP
REFERENCES (21)
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