Generalized Flory equations of state for hard heteronuclear chain molecules
- Department of Chemical Engineering, Box 7905, North Carolina State University, Raleigh, North Carolina 27695-7905 (United States)
The generalized Flory (GF) and generalized Flory-dimer (GFD) equations of state have been extended to fluids containing hard heteronuclear chain-like molecules. Compressibility factor expressions have been derived for block, alternating and random {open_quote}{open_quote}copolymer{close_quote}{close_quote} fluids. The effect of composition and the relative size of the segments of a heteronuclear chain on the compressibility factor are studied. We have also performed molecular dynamics computer simulations on these systems using an extension of Rapaport{close_quote}s algorithm in which the chains are effectively treated as hard spheres of different sizes held together by invisible strings. The compressibility factors predicted by the GFD theory for heteronuclear chain fluids are in very good agreement with our computer simulation results. The predictions of Chiew{close_quote}s Percus Yevick theory are also in very good agreement with our computer simulation results on block copolymers. {copyright} {ital 1996 American Institute of Physics.}
- DOE Contract Number:
- FG05-91ER14181
- OSTI ID:
- 282836
- Journal Information:
- Journal of Chemical Physics, Vol. 104, Issue 13; Other Information: PBD: Apr 1996
- Country of Publication:
- United States
- Language:
- English
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