Molecular modeling of diffusion on a crystalline pentaerythritol tetranitrate surface

Po Han Lin; Rajesh Khare; Brandon L. Weeks; Richard H. Gee

doi:10.1063/1.2783206

Molecular modeling of diffusion on a crystalline pentaerythritol tetranitrate surface

Po Han Lin, Rajesh Khare, Brandon L. Weeks, Richard H. Gee

Chemical Engineering

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Abstract

Surface diffusion on a pentaerythritol tetranitrate (PETN) crystal was investigated by treating the surface diffusion as an activated process in the formalism of transition state theory. In particular, surface diffusion processes on the (110) and (101) facets, as well as diffusion between these facets, were considered. The authors were able to obtain the potential energy barriers required for PETN surface diffusion. Their results show that the (110) surface is more thermally active than the (101) surface and PETN molecules mainly diffuse from the (110) to (101) facet. These results are in good agreement with experimental observations and previous simulations.

Original language	English
Article number	104107
Journal	Applied Physics Letters
Volume	91
Issue number	10
DOIs	https://doi.org/10.1063/1.2783206
State	Published - 2007

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title = "Molecular modeling of diffusion on a crystalline pentaerythritol tetranitrate surface",

abstract = "Surface diffusion on a pentaerythritol tetranitrate (PETN) crystal was investigated by treating the surface diffusion as an activated process in the formalism of transition state theory. In particular, surface diffusion processes on the (110) and (101) facets, as well as diffusion between these facets, were considered. The authors were able to obtain the potential energy barriers required for PETN surface diffusion. Their results show that the (110) surface is more thermally active than the (101) surface and PETN molecules mainly diffuse from the (110) to (101) facet. These results are in good agreement with experimental observations and previous simulations.",

author = "Lin, {Po Han} and Rajesh Khare and Weeks, {Brandon L.} and Gee, {Richard H.}",

note = "Funding Information: This work was performed under the auspices of the U. S. Department of Energy by University of California, Lawrence Livermore National Laboratory (LLNL), under Contract No. W-7405-Eng-48. This work was partially [for one of the authors (B.L.W.)] supported by NSF CAREER (CBET-0644832) and [for another author (P.H.L.)] Office of Naval Research (N00014-06-1-0922).",

year = "2007",

doi = "10.1063/1.2783206",

language = "English",

volume = "91",

journal = "Applied Physics Letters",

issn = "0003-6951",

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TY - JOUR

T1 - Molecular modeling of diffusion on a crystalline pentaerythritol tetranitrate surface

AU - Lin, Po Han

AU - Khare, Rajesh

AU - Weeks, Brandon L.

AU - Gee, Richard H.

N1 - Funding Information: This work was performed under the auspices of the U. S. Department of Energy by University of California, Lawrence Livermore National Laboratory (LLNL), under Contract No. W-7405-Eng-48. This work was partially [for one of the authors (B.L.W.)] supported by NSF CAREER (CBET-0644832) and [for another author (P.H.L.)] Office of Naval Research (N00014-06-1-0922).

PY - 2007

Y1 - 2007

N2 - Surface diffusion on a pentaerythritol tetranitrate (PETN) crystal was investigated by treating the surface diffusion as an activated process in the formalism of transition state theory. In particular, surface diffusion processes on the (110) and (101) facets, as well as diffusion between these facets, were considered. The authors were able to obtain the potential energy barriers required for PETN surface diffusion. Their results show that the (110) surface is more thermally active than the (101) surface and PETN molecules mainly diffuse from the (110) to (101) facet. These results are in good agreement with experimental observations and previous simulations.

AB - Surface diffusion on a pentaerythritol tetranitrate (PETN) crystal was investigated by treating the surface diffusion as an activated process in the formalism of transition state theory. In particular, surface diffusion processes on the (110) and (101) facets, as well as diffusion between these facets, were considered. The authors were able to obtain the potential energy barriers required for PETN surface diffusion. Their results show that the (110) surface is more thermally active than the (101) surface and PETN molecules mainly diffuse from the (110) to (101) facet. These results are in good agreement with experimental observations and previous simulations.

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DO - 10.1063/1.2783206

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VL - 91

JO - Applied Physics Letters

JF - Applied Physics Letters

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ER -

Molecular modeling of diffusion on a crystalline pentaerythritol tetranitrate surface

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