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Prediction of molecular-dynamics simulation results using feedforward neural networks: Reaction of a dimer with an activated diamond (100) surface
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10.1063/1.2131069
/content/aip/journal/jcp/123/22/10.1063/1.2131069
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/22/10.1063/1.2131069
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

(a) The projection of the top three layers of carbon atoms of diamond (100) lattice on plane: first layer (엯), second layer (◻), and third layer (*). The central atom denotes the radical site. (b) A schematic diagram to depict parameters and ; denotes the radical site and represents the point of intersection of the initial velocity vector and the diamond surface.

Image of FIG. 2.
FIG. 2.

A schematic illustration of the two-layer neural network used in the present study.

Image of FIG. 3.
FIG. 3.

(a) The potential energy of the system (in eV), (b) coordinate of the center of mass of carbon dimer (in Å), and (c) the internuclear distance between the carbon atoms of the dimer (in Å), as a function of the integration time step for a typical trajectory leading to chemisorption. One time step corresponds to 0.5 fs.

Image of FIG. 4.
FIG. 4.

(a) The potential energy of the system (in eV) and (b) coordinate of the center of mass of carbon dimer (in Å), as a function of the integration time step for a typical trajectory leading to reaction . One time step corresponds to 0.5 fs.

Image of FIG. 5.
FIG. 5.

The probabilities of an event (chemisorption/scattering/desorption) given by neural network vs the corresponding probabilities given by molecular dynamics for training and testing data sets: [(a) and (b)] chemisorption, [(c) and (d)] scattering, and [(e) and (f)] desorption.

Image of FIG. 6.
FIG. 6.

The expected statistical spread of the probabilities as given by Eq. (6) vs the true probabilities .

Image of FIG. 7.
FIG. 7.

The probabilities of an event (chemisorption/scattering/desorption) given by neural networks vs the corresponding probabilities given by molecular dynamics using sets of 500 trajectories: (a) chemisorption, (b) scattering, and (c) desorption.

Image of FIG. 8.
FIG. 8.

The variation of chemisorption probability , scattering probability , and desorption probability as a function of impact parameter (b), for , , , and . The triangles (▴) joined by the line denote the NN ensemble predictions and the circles (●) represent the MD data. The error bars associated with the MD points correspond to one-sigma limit.

Image of FIG. 9.
FIG. 9.

Same as Fig. 8 except that these curves show variation with for , , , and (left curves), and that with for , , , and (right curves).

Image of FIG. 10.
FIG. 10.

Same as Fig. 8 except that these curves show variation with for , , , and (left curves), and that with for , , , and (right curves).

Image of FIG. 11.
FIG. 11.

The variation of chemisorption probability , scattering probability , and desorption probability predicted by the NN ensemble as a function of angle for different values of impact parameter: 1.0 (*), 1.5 (●), 2.0 (▴), and 2.5 Å (▪), for , , and .

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/content/aip/journal/jcp/123/22/10.1063/1.2131069
2005-12-13
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Prediction of molecular-dynamics simulation results using feedforward neural networks: Reaction of a C2 dimer with an activated diamond (100) surface
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/22/10.1063/1.2131069
10.1063/1.2131069
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