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usnistgov / pyPRISM

A framework for conducting polymer reference interaction site model (PRISM) calculations
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Molecular Closures #1

Open martintb opened 6 years ago

martintb commented 6 years ago

Molecular closures are necessary for doing calculations of phase separating systems with thermal interactions. Without these closures, PRISM predicts the wrong critical temperature scaling with molecular weight. Having molecular closures in pyPRISM is necessary for investigating many systems of interest, so it is a priority for them to be added. Below are a number of references which either develop or use molecular closures. This list is not exhaustive.

References

  1. Yethiraj, A., Liquid State Theory of Polyelectrolyte Solutions. Journal of Physical Chemistry B, 2009. 113(6): p. 1539-1551.
  2. Heine, D.R., G.S. Grest, and J.G. Curro, Structure of polymer melts and blends: Comparison of integral equation theory and computer simulations, in Advanced Computer Simulation Approaches for Soft Matter Sciences I, C. Holm and K. Kremer, Editors. 2005. p. 209-249.
  3. Sung, B.J. and A. Yethiraj, Monte Carlo simulations and integral equation theory for the structure of telechelic polymers. Journal of Chemical Physics, 2003. 119(13): p. 6916-6924.
  4. Chatterjee, A.P. and K.S. Schweizer, Liquid-state theory of semidilute and concentrated polymer solutions. Macromolecules, 1998. 31(7): p. 2353-2367.
  5. Chatterjee, A.P. and K.S. Schweizer, Analytic integral equation theory for the critical properties of homopolymer fluids. Journal of Chemical Physics, 1998. 108(9): p. 3813-3826.
  6. Guenza, M. and K.S. Schweizer, Local and microdomain concentration fluctuation effects in block copolymer solutions. Macromolecules, 1997. 30(14): p. 4205-4219.
  7. Guenza, M. and K.S. Schweizer, Fluctuations effects in diblock copolymer fluids: Comparison of theories and experiment. Journal of Chemical Physics, 1997. 106(17): p. 7391-7410.
  8. David, E.F. and K.S. Schweizer, Liquid state theory of thermally driven segregation of conformationally asymmetric diblock copolymer melts. Macromolecules, 1997. 30(17): p. 5118-5132.
  9. Yethiraj, A. and C.Y. Shew, Structure of polyelectrolyte solutions. Physical Review Letters, 1996. 77(18): p. 3937-3940.
  10. David, E.F. and K.S. Schweizer, INTEGRAL-EQUATION THEORY OF BLOCK-COPOLYMER LIQUIDS .1. GENERAL FORMALISM AND ANALYTIC PREDICTIONS FOR SYMMETRICAL COPOLYMERS. Journal of Chemical Physics, 1994. 100(10): p. 7767-7783.
  11. David, E.F. and K.S. Schweizer, INTEGRAL-EQUATION THEORY OF BLOCK-COPOLYMER LIQUIDS .2. NUMERICAL RESULTS FOR FINITE HARD-CORE DIAMETER CHAINS. Journal of Chemical Physics, 1994. 100(10): p. 7784-7795.
  12. Yethiraj, A. and K.S. Schweizer, INTEGRAL-EQUATION THEORY OF POLYMER BLENDS - NUMERICAL INVESTIGATION OF MOLECULAR CLOSURE APPROXIMATIONS. Journal of Chemical Physics, 1993. 98(11): p. 9080-9093.
  13. Schweizer, K.S. and A. Yethiraj, POLYMER REFERENCE INTERACTION SITE MODEL-THEORY - NEW MOLECULAR CLOSURES FOR PHASE-SEPARATING FLUIDS AND ALLOYS. Journal of Chemical Physics, 1993. 98(11): p. 9053-9079.
  14. Schweizer, K.S., ANALYTIC RISM THEORY OF POLYMER ALLOYS - MOLECULAR CLOSURE PREDICTIONS FOR STRUCTURALLY SYMMETRICAL BLENDS. Macromolecules, 1993. 26(22): p. 6033-6049.
martintb commented 6 years ago

See pull request #10 for the current state of development of molecular closures