Accession Number : ADA457040


Title :   Reaction Ensemble Molecular Dynamics: Direct Simulation of the Dynamic Equilibrium Properties of Chemically Reacting Mixtures


Descriptive Note : Journal article


Corporate Author : ARMY RESEARCH LAB ABERDEEN PROVING GROUND MD WEAPONS AND MATERIALS RESEARCH DIRECTORATE


Personal Author(s) : Brennan, John K. ; Lisal, Martin ; Gubbins, Keith E. ; Rice, Betsy M.


Full Text : http://www.dtic.mil/get-tr-doc/pdf?AD=ADA457040


Report Date : SEP 2006


Pagination or Media Count : 10


Abstract : A molecular simulation method to study the dynamics of chemically reacting mixtures is presented. The method uses a combination of stochastic and dynamic simulation steps, allowing for the simulation of both thermodynamic and transport properties. The method couples a molecular dynamics simulation cell (termed dynamic cell) to a reaction mixture simulation cell (termed control cell) that is formulated upon the reaction ensemble Monte Carlo (RxMC) method, hence the term reaction ensemble molecular dynamics. Thermodynamic and transport properties are calculated in the dynamic cell by using a constant-temperature molecular dynamics simulation method. RxMC forward and reverse reaction steps are performed in the control cell only, while molecular dynamics steps are performed in both the dynamic cell and the control cell. The control cell, which acts as a sink and source reservoir, is maintained at reaction equilibrium conditions via the RxMC algorithm. The reaction ensemble molecular dynamics method is analogous to the grand canonical ensemble molecular dynamics technique, while using some elements of the osmotic molecular dynamics method, and so simulates conditions that directly relate to real, open systems.


Descriptors :   *SIMULATION , *CHEMICAL REACTIONS , *MOLECULAR DYNAMICS , REPRINTS , STOCHASTIC PROCESSES , THERMODYNAMIC PROPERTIES , CHEMICAL EQUILIBRIUM , MONTE CARLO METHOD , MIXTURES , TRANSPORT PROPERTIES


Subject Categories : PHYSICAL CHEMISTRY
      ATOMIC AND MOLECULAR PHYSICS AND SPECTROSCOPY
      STATISTICS AND PROBABILITY


Distribution Statement : APPROVED FOR PUBLIC RELEASE