Fused hard-sphere chain molecules: Comparison between Monte Carlo simulation for the bulk pressure and generalized Flory theories
- Department of Chemical Engineering, North Carolina State University, Raleigh, North Carolina 27695-7905 (United States)
- Dipartimento di Chimica Fisica Applicata, Politecnico di Milano, Via Mancinelli 7, 20131 Milano (Italy)
We report Monte Carlo simulation results for the bulk pressure of fused-hard-sphere (FHS) chain fluids with bond-length-to-bead-diameter ratios {approx} 0.4 at chain lengths {ital n}=4, 8 and 16. We also report density profiles for FHS chain fluids at a hard wall. The results for the compressibility factor are compared to results from extensions of the Generalized Flory (GF) and Generalized Flory Dimer (GFD) theories proposed by Yethiraj {ital et} {ital al}. and by us. Our new GF theory, GF-AB, significantly improves the prediction of the bulk pressure of fused-hard-sphere chains over the GFD theories proposed by Yethiraj {ital et} {ital al}. and by us although the GFD theories give slightly better low-density results. The GFD-A theory, the GFD-B theory and the new theories (GF-AB, GFD-AB, and GFD-AC) satisfy the exact zero-bonding-length limit. All theories considered recover the GF or GFD theories at the tangent hard-sphere chain limit.
- DOE Contract Number:
- FG05-91ER14181
- OSTI ID:
- 26043
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 15 Vol. 102; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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