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Title: The ordering of symmetric diblock copolymers: A comparison of self-consistent-field and density functional approaches

Abstract

Polymer reference interaction site model (PRISM) based density functional (DF) theory is used to evaluate the structure and thermodynamics of structurally symmetric, freely jointed, diblock chains with 0.50 volume fraction. These results are compared to the results of self-consistent-field (SCF) theory. Agreement between the predictions of the SCF and DF theories is found for the lamella spacing well above the order{endash}disorder transition (ODT) and for the qualitative behavior of the interfacial thickness as a function of both chain length and Flory{endash}Huggins {chi} parameter. Disagreement is found for the magnitude of the interfacial thickness where DF theory indicates that the thickness is 1.7{plus_minus}0.2 times larger than that predicted by SCF theory. It appears that behavior on the monomer length scale is sensitive to system specific details which are neglected by SCF theory. {copyright} {ital 1997 American Institute of Physics.}

Authors:
;  [1]; ;  [2]
  1. Department of Materials and Metallurgical Engineering New Mexico Institute of Mining and Technology, Socorro, New Mexico 87801 (United States)
  2. Sandia National Laboratories Albuquerque, New Mexico 87185 (United States)
Publication Date:
Research Org.:
Sandia National Laboratory
OSTI Identifier:
463522
DOE Contract Number:  
AC04-94AL85000
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 106; Journal Issue: 5; Other Information: PBD: Feb 1997
Country of Publication:
United States
Language:
English
Subject:
40 CHEMISTRY; COPOLYMERS; THERMODYNAMICS; MOLECULAR STRUCTURE; THERMODYNAMIC PROPERTIES; ORDER-DISORDER TRANSFORMATIONS; FUNCTIONAL ANALYSIS; INTERFACES; SELF-CONSISTENT FIELD

Citation Formats

Nath, S.K., McCoy, J.D., Curro, J.G., and Saunders, R.S. The ordering of symmetric diblock copolymers: A comparison of self-consistent-field and density functional approaches. United States: N. p., 1997. Web. doi:10.1063/1.473332.
Nath, S.K., McCoy, J.D., Curro, J.G., & Saunders, R.S. The ordering of symmetric diblock copolymers: A comparison of self-consistent-field and density functional approaches. United States. doi:10.1063/1.473332.
Nath, S.K., McCoy, J.D., Curro, J.G., and Saunders, R.S. Sat . "The ordering of symmetric diblock copolymers: A comparison of self-consistent-field and density functional approaches". United States. doi:10.1063/1.473332.
@article{osti_463522,
title = {The ordering of symmetric diblock copolymers: A comparison of self-consistent-field and density functional approaches},
author = {Nath, S.K. and McCoy, J.D. and Curro, J.G. and Saunders, R.S.},
abstractNote = {Polymer reference interaction site model (PRISM) based density functional (DF) theory is used to evaluate the structure and thermodynamics of structurally symmetric, freely jointed, diblock chains with 0.50 volume fraction. These results are compared to the results of self-consistent-field (SCF) theory. Agreement between the predictions of the SCF and DF theories is found for the lamella spacing well above the order{endash}disorder transition (ODT) and for the qualitative behavior of the interfacial thickness as a function of both chain length and Flory{endash}Huggins {chi} parameter. Disagreement is found for the magnitude of the interfacial thickness where DF theory indicates that the thickness is 1.7{plus_minus}0.2 times larger than that predicted by SCF theory. It appears that behavior on the monomer length scale is sensitive to system specific details which are neglected by SCF theory. {copyright} {ital 1997 American Institute of Physics.}},
doi = {10.1063/1.473332},
journal = {Journal of Chemical Physics},
number = 5,
volume = 106,
place = {United States},
year = {1997},
month = {2}
}