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The kinetic Monte Carlo method as a way to solve the master equation for interstellar grain chemistry.

Cuppen HM, Karssemeijer LJ, Lamberts T - Chem. Rev. (2013)

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Affiliation: Theoretical Chemistry, Institute for Molecules and Materials, Radboud University Nijmegen , 6525 AJ Nijmegen, The Netherlands.

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number on the grain considered never exceeded five... The resulting the steady-state recombination efficiency24where NH is the number of arriving H atoms and NH2 is the number of formed H2 molecules adsorption... Fractions lower than 1 effectively decrease the flux of behavior of H2 from graphite, testing the KMC simulations by an exponential function and reaches steady state... Swapping results Rate equation results were compared with microscopic KMC results... reactions leading to species such as H2 and H2O are found to dominate; for higher temperatures (T = 30 K) oxygenation starts to take over, leading to the formation becomes even worse and lattice-based KMC simulations of these systems The adaptive kinetic Monte Carlo method is an on-the-fly, off-lattice, KMC method is sufficient confidence that all low-lying saddle points have been found.

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Schematicrepresentation of a potential energy surface (PES). Thestates, local minima on the PES, are indicated by black solid spheres.(left) The system moves from state to state, or (right) the vibrationalmovement is included as well and the trajectories spend most of theirtime around the local minimum.
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fig2: Schematicrepresentation of a potential energy surface (PES). Thestates, local minima on the PES, are indicated by black solid spheres.(left) The system moves from state to state, or (right) the vibrationalmovement is included as well and the trajectories spend most of theirtime around the local minimum.

Mentions: Many processes occurring on the surfaces ofgrains are in principlestochastic processes. We can describe these systems by a state vector x and a time coordinate t. In this section, x is an abstract quantity which may be some local minimumon the potential energy surface (PES), which is schematically drawnin the left panel of Figure 2. Here the blackcircles represent different states. In many grain surface models aPES is however not explicitly considered and in those cases a state x can be represented by, e.g., the species on the grain,their position, the temperature of the grain, etc., or x can simply contain the coordinates of all particles on the grain.


The kinetic Monte Carlo method as a way to solve the master equation for interstellar grain chemistry.

Cuppen HM, Karssemeijer LJ, Lamberts T - Chem. Rev. (2013)

Schematicrepresentation of a potential energy surface (PES). Thestates, local minima on the PES, are indicated by black solid spheres.(left) The system moves from state to state, or (right) the vibrationalmovement is included as well and the trajectories spend most of theirtime around the local minimum.
© Copyright Policy
Related In: Results  -  Collection

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Show All Figures
getmorefigures.php?uid=PMC3934372&req=5

fig2: Schematicrepresentation of a potential energy surface (PES). Thestates, local minima on the PES, are indicated by black solid spheres.(left) The system moves from state to state, or (right) the vibrationalmovement is included as well and the trajectories spend most of theirtime around the local minimum.
Mentions: Many processes occurring on the surfaces ofgrains are in principlestochastic processes. We can describe these systems by a state vector x and a time coordinate t. In this section, x is an abstract quantity which may be some local minimumon the potential energy surface (PES), which is schematically drawnin the left panel of Figure 2. Here the blackcircles represent different states. In many grain surface models aPES is however not explicitly considered and in those cases a state x can be represented by, e.g., the species on the grain,their position, the temperature of the grain, etc., or x can simply contain the coordinates of all particles on the grain.

View Article: PubMed Central - PubMed

Affiliation: Theoretical Chemistry, Institute for Molecules and Materials, Radboud University Nijmegen , 6525 AJ Nijmegen, The Netherlands.

AUTOMATICALLY GENERATED EXCERPT
Please rate it.

number on the grain considered never exceeded five... The resulting the steady-state recombination efficiency24where NH is the number of arriving H atoms and NH2 is the number of formed H2 molecules adsorption... Fractions lower than 1 effectively decrease the flux of behavior of H2 from graphite, testing the KMC simulations by an exponential function and reaches steady state... Swapping results Rate equation results were compared with microscopic KMC results... reactions leading to species such as H2 and H2O are found to dominate; for higher temperatures (T = 30 K) oxygenation starts to take over, leading to the formation becomes even worse and lattice-based KMC simulations of these systems The adaptive kinetic Monte Carlo method is an on-the-fly, off-lattice, KMC method is sufficient confidence that all low-lying saddle points have been found.

No MeSH data available.