Citation: LI Li-Yan, SUN Fang-Fang, CHEN Zhi-Tong, CAI Jun. Monte Carlo Simulations of Critical Properties for Square Well Chain Molecules[J]. Acta Physico-Chimica Sinica, ;2013, 29(11): 2332-2338. doi: 10.3866/PKU.WHXB201307311 shu

Monte Carlo Simulations of Critical Properties for Square Well Chain Molecules

1.
Department of Chemistry, East China University of Science and Technology, Shanghai 200237, P. R. China

Received Date: 20 May 2013
Available Online: 31 July 2013
Fund Project: 国家自然科学基金(20973062)资助项目 (20973062)

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 od 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.
- Critical point,
- Grand ensemble,
- Histogramreweighting,
- Complete scaling,
- Continumm configurational bias
1. [1]
  
  (1) Prausnitz, J. M.; Lichtenthaler, R. N.; de Azevedo, E. G.Molecular Thermodynamics of Fluid-Phase Equilibria, 3rd ed.;Prentice-Hall: Upper Saddle River, New Jersey, 1999.
2. [2]
  (2) Bruce, A. D.;Wilding, N. B. Phys. Rev. Lett. 1992, 68, 193. doi: 10.1103/PhysRevLett.68.193
3. [3]
  (3) Rehr, J. J.; Mermin, N. D. Phys. Rev. A 1973, 8, 472. doi: 10.1103/PhysRevA.8.472
4. [4]
  (4) Pellitero, J. P.; Ungerer, P.; Orkoulas, G.; Mackie, A. D.J. Chem. Phys. 2006, 125, 054515. doi: 10.1063/1.2227027
5. [5]
  (5) Panagiotopoulos, A. Z. J. Chem. Phys. 2002, 116, 3007. doi: 10.1063/1.1435571
6. [6]
  (6) Camp, P. J.; Patey, G. N. J. Chem. Phys. 2001, 114, 399. doi: 10.1063/1.1329134
7. [7]
  (7) Caillol, J. M.; Levesque, D.;Weis, J. J. J. Chem. Phys. 2002,116, 10794. doi: 10.1063/1.1480009
8. [8]
  (8) Moghaddam, S.; Panagiotopoulos, A. Z. J. Chem. Phys. 2003,118, 7556. doi: 10.1063/1.1562613
9. [9]
  (9) Kim, Y. C.; Fisher, M. E. J. Phys. Chem. B 2004, 108, 6750.
10. [10]
  (10) Kim, Y. C. Phys. Rev. E 2005, 71, 051501. doi: 10.1103/PhysRevE.71.051501
11. [11]
  (11) Kim, Y. C.; Fisher, M. E.; Orkoulas, G. Phys. Rev. E 2003, 67,061506. doi: 10.1103/PhysRevE.67.061506
12. [12]
  (12) Kim, Y. C.; Fisher, M. E. Phys. Rev. E 2003, 68, 041506. doi: 10.1103/PhysRevE.68.041506
13. [13]
  (13) Escobedo, F. A.; de Pablo, J. J. Mol. Phys. 1996, 87, 347. doi: 10.1080/00268979600100231
14. [14]
  (14) Davies, L. A.; Villegas, A. G.; Jackson, G. Phys. Rev. E 1998,57, 2035. doi: 10.1103/PhysRevE.57.2035
15. [15]
  (15) Li, L. Y.; Tang, K.W.;Wu, L.; Zhao,W.; Cai, J. J. Chem. Phys.2012, 136, 214508. doi: 10.1063/1.4726302
16. [16]
  (16) Hu, L.; Rangwalla, H.; Cui, J. Y.; Elliatt, J. R. J. Chem. Phys.1999, 111, 1293. doi: 10.1063/1.479315
17. [17]
  (17) Cui, J. Y.; Elliott, J. R. J. Chem. Phys. 2001, 114, 7283. doi: 10.1063/1.1359178
18. [18]
  (18) Tavares, F.W.; Chang, J.; Sandler, S. I. Fluid Phase Equilib.1997, 140, 129. doi: 10.1016/S0378-3812(97)00097-6
19. [19]
  (19) Villegas, A. G.; Galindo, A.; Whitehead, P. J.; Mills, S. J.;Jackson, G.; Burgess, A. N. J. Chem. Phys. 1997, 106, 4168.doi: 10.1063/1.473101
20. [20]
  (20) Jiang, J.W.; Prausnitz, J. M. J. Chem. Phys. 1999, 111, 5964.doi: 10.1063/1.479892
21. [21]
  (21) Liang, S. Q.; Zhang, B. J.; Lu, Y. H.; Hu,W. X.; Jin, Z. J. Acta Phys. -Chim. Sin. 2001, 17, 416. [梁世强, 张秉坚, 路映红, 胡文暄, 金之钧. 物理化学学报, 2001, 17, 416.] doi: 10.3866/PKU.WHXB20010508
22. [22]
  (22) Lee, M. J.; McCabe, C.; Cummings, P. T. Fluid Phase Equilib.2004, 221, 63. doi: 10.1016/j.fluid.2004.03.008
23. [23]
  (23) Li, J. L.; He, H. H.; Peng, C. J.; Liu, H. L.; Hu, Y. Fluid Phase Equilib. 2009, 276, 57. doi: 10.1016/j.fluid.2008.10.009
24. [24]
  (24) Forte, E.; Llovell, F.; Vega, L. F.; Trusler, J. P. M.; Galindo, A.J. Chem. Phys. 2011, 134, 154102. doi: 10.1063/1.3570614
25. [25]
  (25) Ferrenberg, A. M.; Swendsen, R. H. Phys. Rev. Lett. 1988, 61,2535.
26. [26]
  (26) de Pablo, J. J.; Yan, Q. L.; Escobedo, F. A. Annu. Rev. Phys. Chem. 1999, 50, 377. doi: 10.1146/annurev.physchem.50.1.377
27. [27]
  (27) Yan, Q. L.; de Pablo, J. J. J. Chem. Phys. 1999, 111, 9509. doi: 10.1063/1.480282
28. [28]
  (28) Orkoulas, G.; Panagiotopoulos, A. Z. J. Chem. Phys. 1999, 110,1581. doi: 10.1063/1.477798
29. [29]
  (29) Binder, K. Z. Physica B 1981, 43, 119. doi: 10.1007/BF01293604
30. [30]
  (30) de Pablo, J. J.; Laso, M.; Suter, U.W. J. Chem. Phys. 1992, 96,2395. doi: 10.1063/1.462037
31. [31]
  (31) Frenkel, D.; Mooij, G. C. A. M.; Smit, B. J. Phys. -Condes. Mat.1992, 4, 3053. doi: 10.1088/0953-8984/4/12/006
1. [1]
  Miaomiao He , Zhiqing Ge , Qiang Zhou , Jiaqing He , Hong Gong , Lingling Li , Pingping Zhu , Wei Shao . Exploring the Fascinating Realm of Quantum Dots. University Chemistry, 2024, 39(6): 231-237. doi: 10.3866/PKU.DXHX202310040
2. [2]
  Zunxiang Zeng , Yuling Hu , Yufei Hu , Hua Xiao . Analysis of Plant Essential Oils by Supercritical CO₂Extraction with Gas Chromatography-Mass Spectrometry: An Instrumental Analysis Comprehensive Experiment Teaching Reform. University Chemistry, 2024, 39(3): 274-282. doi: 10.3866/PKU.DXHX202309069
3. [3]
  Siyi ZHONG , Xiaowen LIN , Jiaxin LIU , Ruyi WANG , Tao LIANG , Zhengfeng DENG , Ao ZHONG , Cuiping HAN . Targeting imaging and detection of ovarian cancer cells based on fluorescent magnetic carbon dots. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1483-1490. doi: 10.11862/CJIC.20240093
4. [4]
  Weina Wang , Fengyi Liu , Wenliang Wang . “Extracting Commonality, Delving into Typicals, Deriving Individuality”: Constructing a Knowledge Graph of Crystal Structures. University Chemistry, 2024, 39(3): 36-42. doi: 10.3866/PKU.DXHX202308029
5. [5]
  Liangyu Gong , Jie Wang , Fengyu Du , Lubin Xu , Chuanli Ma , Shihai Yan , Zhuwei Song , Fuheng Liu , Xiuzhong Wang . Construction and Practice of “One-Point, Two-Lines and Three-Sides” Innovative Experimental Platform. University Chemistry, 2024, 39(4): 26-32. doi: 10.3866/PKU.DXHX202308023
6. [6]
  Jianjun Liu , Xue Yang , Chi Zhang , Xueyu Zhao , Zhiwei Zhang , Yongmei Chen , Qinghong Xu , Shao Jin . Preparation and Fluorescence Characterization of CdTe Semiconductor Quantum Dots. University Chemistry, 2024, 39(7): 307-315. doi: 10.3866/PKU.DXHX202311031
7. [7]
  Hongyan Feng , Weiwei Li . Reflections on the Safety of Chemical Science Popularization Activities. University Chemistry, 2024, 39(9): 379-384. doi: 10.12461/PKU.DXHX202404087
8. [8]
  Zeyu XU , Anlei DANG , Bihua DENG , Xiaoxin ZUO , Yu LU , Ping YANG , Wenzhu YIN . Evaluation of the efficacy of graphene oxide quantum dots as an ovalbumin delivery platform and adjuvant for immune enhancement. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1065-1078. doi: 10.11862/CJIC.20240099
9. [9]
  Wenliang Wang , Weina Wang , Sufan Wang , Tian Sheng , Tao Zhou , Nan Wei . “Schrödinger Equation – Approximate Models – Core Concepts – Simple Applications”: Constructing a Logical Framework and Knowledge Graph of Atom and Molecule Structures. University Chemistry, 2024, 39(8): 338-343. doi: 10.3866/PKU.DXHX202312084
10. [10]
  Xinxue Li . The Application of Reverse Thinking in Teaching of Boiling Point Elevation and Freezing Point Depression of Dilute Solutions in General Chemistry. University Chemistry, 2024, 39(11): 359-364. doi: 10.3866/PKU.DXHX202401075

Get Citation

PDF

XML

Metrics

PDF Downloads(488)
Abstract views(553)
HTML views(6)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142