TITLE

Molecular dynamics simulations of ordered alkane chains physisorbed on graphite

AUTHOR(S)
Hentschke, Reinhard; Schürmann, Britta L.; Rabe, Jürgen P.
PUB. DATE
April 1992
SOURCE
Journal of Chemical Physics;4/15/1992, Vol. 96 Issue 8, p6213
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Scanning tunneling microscopy (STM) studies at the interface between the basal plane of graphite and organic solutions or melts of long chain alkanes and alkyl derivatives reveal that the molecules order in lamellae with the main molecular axes oriented parallel to the substrate. Here we employ molecular dynamics (MD) simulations to obtain more details on the molecular order and dynamics within the alkane lamellae as a function of density. We find that the orientation of the molecular carbon zigzag planes relative to the graphite is governed by a subtle interplay of packing and entropic effects. In addition, we consider multiple layer adsorption and investigate the rapid loss of order with increasing distance from the interface. Finally, we study the diffusive behavior of an isolated long chain alkane, C350H702, on graphite, which is of interest in the context of STM imaging of isolated macromolecules at interfaces. The sensitive dependence on atomic parameters renders MD simulations a valuable complementary tool for the detailed interpretation of STM data.
ACCESSION #
7626095

 

Related Articles

  • Molecular dynamics simulation study of the adsorption of chain alkanes from solution onto graphite. Hentschke, Reinhard; Winkler, Roland G. // Journal of Chemical Physics;10/1/1993, Vol. 99 Issue 7, p5528 

    We use the molecular dynamics simulation method to study the adsorption of an n alkane from a benzene solution onto the basal plane of graphite. We show that it is possible to simulate the entire adsorption process, i.e., the diffusion of the alkanes to the surface, the penetration of the highly...

  • Erratum: Molecular dynamics simulations of ordered alkane chains physisorbed on graphite [J. Chem. Phys. 96, 6213 (1992)]. Hentschke, R.; Schürmann, B. L.; Rabe, J. P. // Journal of Chemical Physics;1/15/1993, Vol. 98 Issue 2, p1756 

    Presents a correction to the article 'Molecular Dynamics Simulations of Ordered Alkane Chains Physisorbed on Graphite,' which appeared in the 1992 issue of the 'Journal of Chemical Physics.'

  • A molecular-dynamics simulation study of the adsorption and diffusion dynamics of short n-alkanes on Pt(111). Huang, Daoyang; Chen, Yin; Fichthorn, Kristen A. // Journal of Chemical Physics;12/15/1994, Vol. 101 Issue 12, p11021 

    Using molecular-dynamics studies and static potential-energy minimization, we have resolved the mechanisms by which n-alkanes (ethane through n-decane) diffuse on a model Pt(111) surface in the low-coverage limit of a single adsorbed molecule. Our simulations reproduce all of the experimental...

  • Molecular dynamics of linear and branched alkanes. Mondello, Maurizio; Grest, Gary S. // Journal of Chemical Physics;10/22/1995, Vol. 103 Issue 16, p7156 

    We have extended a recently introduced united atom model of n-alkanes to investigate the liquid-state dynamics of squalane, a molecule with six, symmetrically placed, methyl side groups. We compare our results with experimental measurements of diffusion in the same system and with experimental...

  • Thermodynamics of aqueous solvation: Solution properties of alcohols and alkanes. Fleischman, Stephen H.; Brooks, Charles L. // Journal of Chemical Physics;9/1/1987, Vol. 87 Issue 5, p3029 

    Molecular dynamics is used, with thermodynamic-cycle perturbation theory, to calculate relative Helmholtz free energies of hydration, ΔΔAsolv, for ethane, propane, methanol, and ethanol. The thermodynamic derivative properties ΔΔEsolv and ΔΔSsolv are also calculated from...

  • A large scale molecular dynamics study of chain configurations in the n=100 alkane melt. Brown, David; Clarke, Julian H. R.; Okuda, Motoi; Yamazaki, Takao // Journal of Chemical Physics;2/1/1996, Vol. 104 Issue 5, p2078 

    We describe simulations of a polymer melt sample containing 640 chains, each chain being composed of 100 methylene groups. Using these large scale simulations radii of gyration have been calculated with a statistical error of ∼2%. At this level of precision it is shown that even for this...

  • Fluid transport properties by equilibrium molecular dynamics. III. Evaluation of united atom interaction potential models for pure alkanes. Dysthe, D. K.; Dysthe, D.K.; Fuchs, A. H.; Fuchs, A.H.; Rousseau, B. // Journal of Chemical Physics;5/1/2000, Vol. 112 Issue 17 

    Results of new simulations for n-butane, n-decane, n-hexadecane, and 2-methylbutane at different state points for seven different united atom interaction potential models are presented. The different models are evaluated with respect to the criteria simplicity, transferability, property...

  • Molecular dynamics of linear and branched alkanes: Simulations and nuclear magnetic resonance results. Mondello, Maurizio; Grest, Gary S.; Garcia, Armando R.; Silbernagel, Bernard G. // Journal of Chemical Physics;9/22/1996, Vol. 105 Issue 12, p5208 

    We have extended two previously introduced models of n-alkanes to numerically investigate the liquid-state dynamics of branched alkanes. We compare our results with new experimental measurements of diffusion and 13C-NMR T1 relaxation. Significant systematic and quantitative agreement is found...

  • Comment on: Rheology of n-alkanes by nonequilibrium molecular dynamics. Chynoweth, Simon; Klomp, Ulfert C.; Michopoulos, Yanos // Journal of Chemical Physics;8/15/1991, Vol. 95 Issue 4, p3024 

    Nonequilibrium molecular dynamics simulations of n-butane for an increased system size and longer computational runs have been extended to both lower and higher shear rates. Results from these simulations are considerably more accurate than those previously reported in the literature and an...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics