Activities per year
Abstract
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 squarewell/shoulder systems studied here exhibit
them all. Closed analytical expressions are derived for the onevent
kinetic energy distribution functions for an atom, which are distinct
from the MaxwellBoltzmann 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 eventdriven molecular
dynamics simulations and agree with the data within the statistical
precision of the simulations.
Original 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 
Keywords
 association
 atomatom collisions
 dissociation
 molecular dynamics method
 potential energy functions
 statistical mechanics
Fingerprint
Dive into the research topics of 'Exact onevent expressions for discrete potential systems'. Together they form a unique fingerprint.Activities
 1 Participation in conference

AIChE Annual Meeting 2013
Leo Lue (Speaker)
5 Nov 2013Activity: Participating in or organising an event types › Participation in conference