Interactions between two identical polymer chains studied with first-principles calculations

Journal Article · Fri Sep 15 00:00:00 EDT 1989 · Physical Review (Section) B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.40.5774· OSTI ID:5649775

Springborg, M ^[1]

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1. Nordisk Institut for Teoretisk Atomfysik (NORDITA), Blegdamsvej 17, DK-2100 Kobenhavn O, Denmark (DK) Center for Materials Science, Los Alamos National Laboratory, Los Alamos, New Mexico 87545

Results of parameter-free calculations on the interactions between two otherwise isolated, infinite, linear, polymeric chains are reported and discussed. The systems considered are (i) two hydrogen fluoride chains (as an example of a hydrogen-bonded polymer) and (ii) two carbon chains (as an example of a conjugated polymer). It is demonstrated that the interactions are larger than usually assumed for such systems. As a consequence of the results it is suggested that a soliton initially confined to a single chain will lead to distortions of neighboring chains and thus become a three-dimensional defect.

• OSTI ID: 5649775
• Journal Information: Physical Review (Section) B: Condensed Matter; (USA), Vol. 40:8; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
CARBON
DOMAIN STRUCTURE
HYDROFLUORIC ACID
POLYMERS
CHEMICAL BONDS
DIMERIZATION
INTERACTIONS
SOLITONS
CHEMICAL REACTIONS
ELEMENTS
HYDROGEN COMPOUNDS
INORGANIC ACIDS
NONMETALS
POLYMERIZATION
QUASI PARTICLES
400201* - Chemical & Physicochemical Properties