Abstract
| Language | English |
|---|---|
| Article number | 124506 |
| Number of pages | 12 |
| Journal | Journal of Chemical Physics |
| Volume | 133 |
| Issue number | 12 |
| DOIs | |
| Publication status | Published - 24 Sep 2010 |
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Keywords
- association
- atom-atom collisions
- dissociation
- molecular dynamics method
- potential energy functions
- statistical mechanics
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Exact on-event expressions for discrete potential systems. / Bannerman, Marcus N.; Lue, Leo.
In: Journal of Chemical Physics, Vol. 133, No. 12, 124506, 24.09.2010.Research output: Contribution to journal › Article
TY - JOUR
T1 - Exact on-event expressions for discrete potential systems
AU - Bannerman, Marcus N.
AU - Lue, Leo
PY - 2010/9/24
Y1 - 2010/9/24
N2 - The properties of systems composed of atoms interacting though discrete potentials are dictated by a series of events which occur between pairs of atoms. There are only four basic event types for pairwise discrete potentials and the square-well/shoulder systems studied here exhibit them all. Closed analytical expressions are derived for the on-event kinetic energy distribution functions for an atom, which are distinct from the Maxwell-Boltzmann distribution function. Exact expressions are derived that directly relate the pressure and temperature of equilibrium discrete potential systems to the rates of each type of event. The pressure can be determined from knowledge of only the rate of core and bounce events. The temperature is given by the ratio of the number of bounce events to the number of disassociation/association events. All these expressions are validated with event-driven molecular dynamics simulations and agree with the data within the statistical precision of the simulations.
AB - The properties of systems composed of atoms interacting though discrete potentials are dictated by a series of events which occur between pairs of atoms. There are only four basic event types for pairwise discrete potentials and the square-well/shoulder systems studied here exhibit them all. Closed analytical expressions are derived for the on-event kinetic energy distribution functions for an atom, which are distinct from the Maxwell-Boltzmann distribution function. Exact expressions are derived that directly relate the pressure and temperature of equilibrium discrete potential systems to the rates of each type of event. The pressure can be determined from knowledge of only the rate of core and bounce events. The temperature is given by the ratio of the number of bounce events to the number of disassociation/association events. All these expressions are validated with event-driven molecular dynamics simulations and agree with the data within the statistical precision of the simulations.
KW - association
KW - atom-atom collisions
KW - dissociation
KW - molecular dynamics method
KW - potential energy functions
KW - statistical mechanics
UR - http://www.scopus.com/inward/record.url?scp=77957734886&partnerID=8YFLogxK
U2 - 10.1063/1.3486567
DO - 10.1063/1.3486567
M3 - Article
VL - 133
JO - Journal of Chemical Physics
T2 - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 12
M1 - 124506
ER -