Probability-weighted dynamic Monte Carlo method for reaction kinetics simulations

Journal of Physical Chemistry B

Volumn 105, Issue 44, 2001, Pages 11026-11034

  Resat, Haluk ^a   Wiley, H Steven ^a   Dixon, David A ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DYNAMIC MONTE CARLO (DMC) METHOD;

CELLS; CHEMICAL REACTIONS; COMPUTER SIMULATION; MONTE CARLO METHODS; PROBABILITY DISTRIBUTIONS; SAMPLING; STATISTICAL METHODS;

REACTION KINETICS;

EID: 0035829928     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp011404w     Document Type: Article

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20. For second or higher order reactions, N(E) is the smallest number of molecules of the species that take part in the event E. For bimolecular reactions of the type 2A → B, the effect of the approximation would be 2w(E)/N(E).
21. In the Dynamic Monte Carlo simulations, the time steps are not uniform. Therefore, the averages and standard deviations of the runs were calculated by interpolating the results of the runs using a uniform time interval. Since the standard error is proportional to the inverse square root of number of runs, increasing the number of simulation runs would decrease the fluctuations in the results.