The nature of the interactions of poly(methyl methacrylate) oligomers with an aluminum surface

Journal Article · Sun Dec 01 04:00:00 EST 1991 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.461240· OSTI ID:5096669

Shaffer, J S; Chakraborty, A K ^[1]; Tirrell, M; Davis, H T; Martins, J L ^[2]

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1. Department of Chemical Engineering, University of California, Berkeley, and Center for Advanced Materials, Lawrence Berkeley Laboratory, Berkeley, California (USA)
2. Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota (USA)

Polymer--metal interfaces are of increasing technological importance in a variety of applications. These interfaces are characterized by specific interactions between functional groups of the organic polymer and the metallic substrate. In order to study the structure of these interfaces at the molecular level, the energetics of the segment--surface interactions must be well characterized. We have used density functional theory to investigate the interactions of poly(methyl methacrylate) (PMMA) oligomers with aluminum surfaces. The aluminum surface is represented by the simple jellium model. The energetics of the interactions between the organic molecules and the aluminum surface are calculated as a function of the orientation with respect to the surface of the organic molecule and various internal degrees of freedom. The computed energy hypersurfaces exhibit a rich structure characterized by several energy minima and barriers. Implications of such an energy hypersurface for the architecture of long chain molecules at the interface are discussed. The energy hypersurfaces also show that the rotational conformational statistics of PMMA interacting with an aluminum surface should be quite different from that of bulk PMMA. The reported energy hypersurfaces have been used to construct an empirical force-field for future molecular simulations of long chains subject to the proper potentials.

• OSTI ID: 5096669
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 95:11; ISSN JCPSA; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360601* -- Other Materials-- Preparation & Manufacture
360602 -- Other Materials-- Structure & Phase Studies
ALUMINIUM
CONFORMATIONAL CHANGES
COUPLING
ELEMENTS
ESTERS
INTERFACES
METALS
MOLECULAR STRUCTURE
ORGANIC COMPOUNDS
ORGANIC POLYMERS
ORIENTATION
PMMA
POLYACRYLATES
POLYMERS
POLYVINYLS