Molecular dynamics simulations of particle bombardment induced desorption processes: alkanethiolates on Au(111)

Article Abstract:

The molecular dynamics of Ar-atom-induced sputtering of n-alkanethiolate molecules self-assembled on Au(111) films have been studied through pairwise and many-body potentials simulations. The potential for the Au-S interaction was first derive before the formation of gold-thiolate clusters could be examined. Results indicated a mass spectrum of atomic and cluster species that are similar to experimental static secondary ion mass spectra of n-alkanethiolate self-assembled monolayers on gold.

Analysis, Alkanes, Thiols, Sputtering (Physics), Sputtering (Irradiation)

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Polymer-clay nanocomposites: A multiscale molecular modeling approach

Article Abstract:

A hierarchical procedure that bridges the gap between atomistic and mesoscopic simulation for polymer-clay nanocomposite (PCN) design is described. The dissipative particle dynamics (DPD) is used as the mesoscopic simulation method and the interaction parameters of the mesoscopic model are estimated by mapping the corresponding energy values obtained from atomistic molecular dynamics (MD) simulations.

Polymeric composites, Polymer composites, Nylon, Structure, Chemical properties, Report

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Collision cascade and sputtering process in a polymer

Article Abstract:

The particle induced fragmentation and sputtering of a ~7.5 kilodalton organic sample is modeled using molecular dynamics (MD) simulations. The development of the collision cascade in the organic medium is analyzed in detail using collision trees and movies of the results from the simulation.

Chemistry, Analytic, Analytical chemistry, Colloid chemistry

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