Acta Phys. -Chim. Sin. ›› 2013, Vol. 29 ›› Issue (11): 2332-2338.doi: 10.3866/PKU.WHXB201307311

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Monte Carlo Simulations of Critical Properties for Square Well Chain Molecules

LI Li-Yan, SUN Fang-Fang, CHEN Zhi-Tong, CAI Jun   

  1. Department of Chemistry, East China University of Science and Technology, Shanghai 200237, P. R. China
  • Received:2013-05-20 Revised:2013-07-30 Published:2013-10-30
  • Contact: CAI Jun E-mail:caijun@ecust.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20973062).

Abstract:

Square well chains of 4, 8, and 16 segments with well width λ=1.5 were investigated by grand ensemble Monte Carlo simulations. We used an unbiased, complete scaling, Q-parameter method, to estimate critical temperatures and densities in the thermodynamic limit, with the help of histogram reweighting technique and finite size scaling theory. We showed that a square well chain with more segments has a higher critical temperature than that with fewer segments. The critical temperatures for different chain lengths are all lower than those reported previously. Critical points obtained in this work are more precise because the complete scaling is totally unbiased. The relationship between critical temperature and chain length is in good agreement with the Flory-Huggins theory. We also estimated that the critical temperature for an infinitely long square well chain is a little higher than previous results.

Key words: Critical point, Grand ensemble, Histogramreweighting, Complete scaling, Continumm configurational bias

MSC2000: 

  • O642