方阱链状分子临界性质的Monte Carlo模拟

doi:10.3866/PKU.WHXB201307311

Abstract

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

LI Li-Yan, SUN Fang-Fang, CHEN Zhi-Tong, CAI Jun. Monte Carlo Simulations of Critical Properties for Square Well Chain Molecules[J].Acta Phys. -Chim. Sin., 2013, 29(11): 2332-2338.

References

(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) Bruce, A. D.;Wilding, N. B. Phys. Rev. Lett. 1992, 68, 193. doi: 10.1103/PhysRevLett.68.193
(3) Rehr, J. J.; Mermin, N. D. Phys. Rev. A 1973, 8, 472. doi: 10.1103/PhysRevA.8.472
(4) Pellitero, J. P.; Ungerer, P.; Orkoulas, G.; Mackie, A. D.J. Chem. Phys. 2006, 125, 054515. doi: 10.1063/1.2227027
(5) Panagiotopoulos, A. Z. J. Chem. Phys. 2002, 116, 3007. doi: 10.1063/1.1435571
(6) Camp, P. J.; Patey, G. N. J. Chem. Phys. 2001, 114, 399. doi: 10.1063/1.1329134
(7) Caillol, J. M.; Levesque, D.;Weis, J. J. J. Chem. Phys. 2002,116, 10794. doi: 10.1063/1.1480009
(8) Moghaddam, S.; Panagiotopoulos, A. Z. J. Chem. Phys. 2003,118, 7556. doi: 10.1063/1.1562613
(9) Kim, Y. C.; Fisher, M. E. J. Phys. Chem. B 2004, 108, 6750.
(10) Kim, Y. C. Phys. Rev. E 2005, 71, 051501. doi: 10.1103/PhysRevE.71.051501
(11) Kim, Y. C.; Fisher, M. E.; Orkoulas, G. Phys. Rev. E 2003, 67,061506. doi: 10.1103/PhysRevE.67.061506
(12) Kim, Y. C.; Fisher, M. E. Phys. Rev. E 2003, 68, 041506. doi: 10.1103/PhysRevE.68.041506
(13) Escobedo, F. A.; de Pablo, J. J. Mol. Phys. 1996, 87, 347. doi: 10.1080/00268979600100231
(14) Davies, L. A.; Villegas, A. G.; Jackson, G. Phys. Rev. E 1998,57, 2035. doi: 10.1103/PhysRevE.57.2035
(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) Hu, L.; Rangwalla, H.; Cui, J. Y.; Elliatt, J. R. J. Chem. Phys.1999, 111, 1293. doi: 10.1063/1.479315
(17) Cui, J. Y.; Elliott, J. R. J. Chem. Phys. 2001, 114, 7283. doi: 10.1063/1.1359178
(18) Tavares, F.W.; Chang, J.; Sandler, S. I. Fluid Phase Equilib.1997, 140, 129. doi: 10.1016/S0378-3812(97)00097-6
(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) Jiang, J.W.; Prausnitz, J. M. J. Chem. Phys. 1999, 111, 5964.doi: 10.1063/1.479892
(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) Lee, M. J.; McCabe, C.; Cummings, P. T. Fluid Phase Equilib.2004, 221, 63. doi: 10.1016/j.fluid.2004.03.008
(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) 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) Ferrenberg, A. M.; Swendsen, R. H. Phys. Rev. Lett. 1988, 61,2535.
(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) Yan, Q. L.; de Pablo, J. J. J. Chem. Phys. 1999, 111, 9509. doi: 10.1063/1.480282
(28) Orkoulas, G.; Panagiotopoulos, A. Z. J. Chem. Phys. 1999, 110,1581. doi: 10.1063/1.477798
(29) Binder, K. Z. Physica B 1981, 43, 119. doi: 10.1007/BF01293604
(30) de Pablo, J. J.; Laso, M.; Suter, U.W. J. Chem. Phys. 1992, 96,2395. doi: 10.1063/1.462037
(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]	Chenlu Wang, Suling Xu, Ning Ren, Jianjun Zhang. Construction, Thermochemistry, and Fluorescence Properties of Novel Lanthanide Complexes Synthesized from Halogenated Aromatic Carboxylic Acids and Nitrogen-Containing Ligands [J]. Acta Phys. -Chim. Sin., 2023, 39(1): 2206035-0.
[2]	Yuxin Chen, Lijun Wang, Zhibo Yao, Leiduan Hao, Xinyi Tan, Justus Masa, Alex W. Robertson, Zhenyu Sun. Tuning the Coordination Structure of Single Atoms and Their Interaction with the Support for Carbon Dioxide Electroreduction [J]. Acta Phys. -Chim. Sin., 2022, 38(11): 2207024-0.
[3]	Xiaoming Li, Yidan Gao, Qingqiang Kong, Lijing Xie, Zhuo liu, Xiaoqian Guo, Yanzhen Liu, Xianxian Wei, Xiao Yang, Xinghua Zhang, Chengmeng Chen. Fabrication of Three-Dimensional Copper@Graphene Phase Change Composite with High Structural Stability and Low Leakage Rate [J]. Acta Phys. -Chim. Sin., 2022, 38(1): 2012091-.
[4]	Mengxue Zhou, Ning Ren, Jianjun Zhang. Crystal Structure, Thermal Decomposition Mechanism and Properties of Lanthanide Supramolecular Complexes Based on 2, 4, 6-Trimethylbenzoic Acid and 5, 5'-Dimethyl-2, 2'-bipyridine [J]. Acta Phys. -Chim. Sin., 2021, 37(10): 2004071-.
[5]	Fei Wang, Zhaolong Chen, Jiawei Yang, Hao Li, Jingyuan Shan, Feng Zhang, Baolu Guan, Zhongfan Liu. Heating Characteristics of Graphene Glass Transparent Films [J]. Acta Phys. -Chim. Sin., 2021, 37(10): 2001024-.
[6]	Leiduan Hao, Zhenyu Sun. Metal Oxide-Based Materials for Electrochemical CO₂ Reduction [J]. Acta Phys. -Chim. Sin., 2021, 37(7): 2009033-.
[7]	Frits Mathias Dautzenberg, Yong Lu, Bin Xu. Controlling the Global Mean Temperature by Decarbonization [J]. Acta Phys. -Chim. Sin., 2021, 37(5): 2008066-.
[8]	Lu Liu, Yuping Xu, Xia Chen, Mei Hong, Jing Tong. Thermogravimetric Analysis of Enthalpy Variation of 1-Alkyl-3-methylimidazole Chloride [J]. Acta Physico-Chimica Sinica, 2020, 36(11): 2004014-.
[9]	Mingliang Li, Shuo Li, Guozhi Wang, Xuefeng Guo. Effects of Alkyl-Chain Engineering on the Thermodynamic Properties of Amphiphilic Organic Semiconductors [J]. Acta Physico-Chimica Sinica, 2020, 36(11): 1908036-.
[10]	Shurong Hui, Liwei Zhao, Qingshan Liu, Dayong Song. Basic Properties of [C₃mim][NTf₂]/DEC/[Li][NTf₂] Systems [J]. Acta Physico-Chimica Sinica, 2020, 36(11): 1910067-.
[11]	Ming Zhang, Fengqi Zhao, Yanjing Yang, Hui Li, Jiankan Zhang, Wenzhe Ma, Hongxu Gao, Na Li. Shape-Dependent Catalytic Activity of Nano-Fe₂O₃ on the Thermal Decomposition of TKX-50 [J]. Acta Physico-Chimica Sinica, 2020, 36(6): 1904027-.
[12]	Jing Miao,Ruifeng Guo,Zhihong Liu. Preparation of BaO·4B₂O₃·5H₂O Nanomaterial and Evaluation of Its Flame Retardant Performance to PP by Thermal Decomposition Kinetics Method [J]. Acta Physico-Chimica Sinica, 2020, 36(6): 1905052-.
[13]	Zhaobi Xing,Zhijun Guo,Yuwei Zhang,Junling Liu,Yujie Wang,Guangyue Bai. Regulation of SDS on the Surface Charge Density of SB3-12 Micelles and Its Effect on Drug Dissolution [J]. Acta Physico-Chimica Sinica, 2020, 36(6): 1906006-.
[14]	Wen Xie,Lianjiao Zhou,Juan Xu,Qinglian Guo,Fenglei Jiang,Yi Liu. Advances in Biothermochemistry and Thermokinetics [J]. Acta Physico-Chimica Sinica, 2020, 36(6): 1905051-.
[15]	Ru Zhang,Linlin Yuan,Kaiyue Sun,Shan Wang,Lina Geng,Jianjun Zhang. Preparation and Partition Coefficient Determination of Nano-Resveratrol Liposomes [J]. Acta Physico-Chimica Sinica, 2020, 36(6): 1905090-.

Monte Carlo Simulations of Critical Properties for Square Well Chain Molecules

PDF

Like

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Metrics

Recommended 0