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Can I read Molecular Dynamics Simulations of the Diffusion of Benzene Sub-monolayer Films on Graphite Basal Plane Surfaces on EtoBox?
Molecular Dynamics Simulations of the Diffusion of Benzene Sub-monolayer Films on Graphite Basal Plane Surfaces by Peter Fouquet; Mark R. Johnson; Holly Hedgeland; Andrew P. Jardine; John Ellis; William Allison is a Materials Science article available to read on EtoBox.
What is Molecular Dynamics Simulations of the Diffusion of Benzene Sub-monolayer Films on Graphite Basal Plane Surfaces about?
A classical molecular dynamics study of the diffusive motion of benzene molecules on graphite basal planes has been performed in the sub-monolayer coverage regime. Atomistic calculations were performed using the second generation forcefield COMPASS as well as the general purpose forcefields Dreiding and Universal. The COMPASS based calculations show evidence for a Brownian nature of the diffusion with a very small diffusion activation barrier of 11 ± 2 meV in agreement with recent helium and neutron spin-echo spectroscopy data [Fouquet P, Hedgeland H, Jardine AP, Alexandrowicz G, Allison W, Ellis J. Measurements of molecule diffusion on surfaces using neutron and helium spin echo. Physica B 2006;385-386:269-71]. Reasonable agreement is also found for the general purpose forcefields if screened charges are used in the description of the Coulombic non-bond interaction. The less computationally intensive Dreiding forcefield was shown to give a good qualitative description of the diffusion validating its applicability for future large scale calculation, i.e., for long times or enlarged systems. A potential energy surface (PES) has been established for the translational and rotational d
Who reads Molecular Dynamics Simulations of the Diffusion of Benzene Sub-monolayer Films on Graphite Basal Plane Surfaces?
It is typically read by researchers, students, and practitioners in Materials Science.
- Author
- Peter Fouquet; Mark R. Johnson; Holly Hedgeland; Andrew P. Jardine; John Ellis; William Allison
- Publisher
- Elsevier Science; Elsevier ; Elsevier Ltd.; Elsevier BV (ISSN 0008-6223)
- Published
- 2009
- Language
- EN
- Field
- Materials Science (Physical Sciences)