Molecular dynamics simulations of the structures of alkane/hydroxylated alpha-A12O3(0001) interfaces

Article Abstract:

The molecular dynamics of interfacial structures of alkane liquids n-octane, n-hexadecane and n-dotriacontane in interaction with hydroxylated alpha-A12O3(001) surfaces were simulated.

Usage, Molecular dynamics

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Role of the surface site in the kinetics of H atom association with diamond surfaces

Article Abstract:

The role of the surface site in the kinetics of the hydrogen atom association with the diamond (111) surface was investigated using the reaction path Hamiltonian model and the MAPS/HDIAM analytic potential energy function. Canonical variational transition state theory rate constants were compared for H atom association with a terrace site on the diamond surface and two ledge sites on this surface. The rate constant was found to be largest for the terrace site and larger than that for one of the ledge sites.

Binding sites (Biochemistry), Active sites (Biochemistry), Hydrogen, Diamond films

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Comparison of explicit and united atom models for alkane chains physisorbed on alpha-Al2O3 (0001)

Article Abstract:

A study was conducted to analyze the structural and dynamic characteristics of a monolayer of octane chains physisorbed on an aluminum-terminated alpha-Al2O3(0001) surface. The Guassian 95 was utilized to carry out ab initio computations. The interaction energy was then examined using the Hartree-Fock theory. Results indicated that the appropriate scale factor was sensitive to the relaxation of the alpha-Al2O3 surface.

Aluminum compounds

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