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Second virial coefficients of Exp-6 chains: A Monte Carlo simulation

Mohammadi, A ; Sharif University of Technology | 2012

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  1. Type of Document: Article
  2. DOI: 10.1016/j.chemphys.2011.12.003
  3. Publisher: 2012
  4. Abstract:
  5. The second virial coefficients of Exp-6 chains are calculated using the Monte Carlo method. The results are presented as the scaled second virial coefficient B 2/(m 2σ 3) for various chain lengths m and repulsive-wall steepness parameters α at different scaled temperatures T *. The scaled coefficient reduces and converges to a constant value as m → ∞. Interestingly, the scaled coefficient scales as B 2/(m 2σ 3) ∝ -α -1, where the dependence reduces for larger m. The gyration radius increases with α, and in good solvent regime, scales like a self-avoiding chain when m → ∞. The interaction energy between two chains depends on m, T *, and α. With increasing m, the interaction becomes less repulsive. With increasing α or T *, the repulsion between chains increases, and chains behave as they are in good solvent conditions. Moreover, the θ point decreases with increasing α and reducing m. Finally, the results are compared with the theoretical predictions using the PHSC model
  6. Keywords:
  7. Chain fluids ; Exp-6 potential model ; Monte Carlo method ; Second virial coefficient
  8. Source: Chemical Physics ; Volume 397, Issue 1 , March , 2012 , Pages 26-33 ; 03010104 (ISSN)
  9. URL: http://www.sciencedirect.com/science/article/pii/S0301010411005490