A modified self-consistent-field theory: Application to a homopolymer melt near a hard wall

A modified self-consistent-field (SCF) theory is introduced and applied to hard-site Gaussian chains at meltlike density in contact with a hard wall. The traditional Edwards, quantum theoretical approach to inhomogeneous polymeric systems is used, but the solvent induced potential is calculated by d...

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Veröffentlicht in:Journal of Chemical Physics 1995-07, Vol.103 (4), p.1635-1640
Hauptverfasser: Nath, Shyamal K., McCoy, John D., Donley, James P., Curro, John G.
Format: Artikel
Sprache:eng
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Zusammenfassung:A modified self-consistent-field (SCF) theory is introduced and applied to hard-site Gaussian chains at meltlike density in contact with a hard wall. The traditional Edwards, quantum theoretical approach to inhomogeneous polymeric systems is used, but the solvent induced potential is calculated by density functional (DF) methods where the polymer reference interaction site model (PRISM) theory is used to calculate the ‘‘input’’ for the potential calculation. Specific calculations were performed with DF theory, Helfand–Tagami SCF theory, and modified-SCF theory. It is seen that the modified-SCF theory is capable of capturing the major structural features predicted by DF theory, and it promises to be a useful bridge between the SCF and DF theories.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.469735