Sorption and permeation of gaseous molecules in amorphous and crystalline PPX C membranes: molecular dynamics and grand canonical Monte Carlo simulation studies

doi:10.1088/1674-1056/21/7/074208

中国物理B ›› 2012, Vol. 21 ›› Issue (7): 74208-074208.doi: 10.1088/1674-1056/21/7/074208

• ELECTROMAGNETISM, OPTICS, ACOUSTICS, HEAT TRANSFER, CLASSICAL MECHANICS, AND FLUID DYNAMICS • 上一篇下一篇

Sorption and permeation of gaseous molecules in amorphous and crystalline PPX C membranes: molecular dynamics and grand canonical Monte Carlo simulation studies

边亮, 舒远杰, 王新峰

Institute of Chemicals Materials, Chinese Academy of Engineering Physics, Mianyang 621900, China

收稿日期:2011-10-05 修回日期:2012-03-11 出版日期:2012-06-01 发布日期:2012-06-01

Sorption and permeation of gaseous molecules in amorphous and crystalline PPX C membranes: molecular dynamics and grand canonical Monte Carlo simulation studies

Bian Liang(边亮), Shu Yuan-Jie(舒远杰)^†, and Wang Xin-Feng(王新峰)

Institute of Chemicals Materials, Chinese Academy of Engineering Physics, Mianyang 621900, China

Received:2011-10-05 Revised:2012-03-11 Online:2012-06-01 Published:2012-06-01
Contact: Shu Yuan-Jie E-mail:syjfree@sina.com

摘要/Abstract

摘要： Amorphous and crystalline poly (chloro-p-xylylene) (PPX C) membranes are constructed by using a novel computational technique, that is, a combined method of NVT+NPT-molecular dynamics (MD) and gradually reducing the size (GRS) methods. The related free volumes are defined as homology clusters. Then the sorption and the permeation of gases in PPX C polymers are studied using grand canonical Monte Carlo (GCMC) and NVT-MD methods. The results show that the crystalline PPX C membranes provide smaller free volumes for absorbing or transferring gases relative to the amorphous PPX C area. The gas sorption in PPX C membranes mainly belongs to the physical one, and H bonds can appear obviously in the amorphous area. By cluster analyzing on the mean square displacement of gases, we find that gases walk along the x axis in the crystalline area and walk randomly in the amorphous area. The calculated permeability coefficients are close to the experimental data.

关键词: cluster analysis, parylene C, grand canonical Monte Carlo method, molecular dynamics

Abstract: Amorphous and crystalline poly (chloro-p-xylylene) (PPX C) membranes are constructed by using a novel computational technique, that is, a combined method of NVT+NPT-molecular dynamics (MD) and gradually reducing the size (GRS) methods. The related free volumes are defined as homology clusters. Then the sorption and the permeation of gases in PPX C polymers are studied using grand canonical Monte Carlo (GCMC) and NVT-MD methods. The results show that the crystalline PPX C membranes provide smaller free volumes for absorbing or transferring gases relative to the amorphous PPX C area. The gas sorption in PPX C membranes mainly belongs to the physical one, and H bonds can appear obviously in the amorphous area. By cluster analyzing on the mean square displacement of gases, we find that gases walk along the x axis in the crystalline area and walk randomly in the amorphous area. The calculated permeability coefficients are close to the experimental data.

Key words: cluster analysis, parylene C, grand canonical Monte Carlo method, molecular dynamics

中图分类号: (Polymers and organics)

42.70.Jk

21.60.Gx (Cluster models) 68.43.Mn (Adsorption kinetics ?) 82.56.Lz (Diffusion)

边亮, 舒远杰, 王新峰 . Sorption and permeation of gaseous molecules in amorphous and crystalline PPX C membranes: molecular dynamics and grand canonical Monte Carlo simulation studies[J]. 中国物理B, 2012, 21(7): 74208-074208.

Bian Liang(边亮), Shu Yuan-Jie(舒远杰), and Wang Xin-Feng(王新峰) . Sorption and permeation of gaseous molecules in amorphous and crystalline PPX C membranes: molecular dynamics and grand canonical Monte Carlo simulation studies[J]. Chin. Phys. B, 2012, 21(7): 74208-074208.

参考文献 34

[1]	Akihiko T, Norlakl F, Kolchl H, Keizo M and Noboru T 1994 J. Appl. Polym. Sci. 54 219
[2]	Hu H X, Li X C, Fang Z M, Wei N and Li Q S 2010 Energy 35 2939
[3]	Demirel M C 2008 Colloids Surfaces A 321 121
[4]	Strel'tsov D R, Grigor'ev E I, Dmirtryakov P V, Erina N A, Mailyan K A, Pebalk A V and Chvalun S N 2009 Poly. Sci. Ser. A 51 881
[5]	Smalara K, Gieldo A, Bobrowski M, Rybicki J and Czaplewski C 2010 J. Phys. Chem. A 114 4296
[6]	Neyertz S and Brown D 2004 Macromolecules 37 10109
[7]	Yang X D, Wang L J, Wang C, Long W and Shuai Z G 2008 Chem. Mater. 20 3205
[8]	Fried J R, Akhavi M S and Mark J E 1998 J. Membrane Sci. 149 115
[9]	Huang H L, Xu Y G and Yee L H 2005 Polymers 46 5949
[10]	Suh M P, Moon H R, Lee E Y and Jang S Y 2006 J. Am. Chem. Soc. 128 4710
[11]	Lu C H, Ni S J, Chen W K, Liao J S and Zhang C J 2010 Comput. Mater. Sci. 49 565
[12]	Fox T G and Flory P J 1950 J. Appl. Phys. 21 581
[13]	Anderson W R and Conne C B 2009 Proc. Combust. Inst. 32 2123
[14]	Tarver C M and Koerner J G 2008 J. Energ. Mater. 26 1
[15]	Ahn J, Chung W J, Pinnau I, Song J S, Du N Y, Robertson G P and Guiver M D 2010 J. Membrane Sci. 346 280
[16]	Chang K S, Tung C C, Wang K S and Tung K L 2009 J. Phys. Chem. B 113 9821
[17]	Milman V, Refson K, Clark S J, Pickard C J, Yates J R, Gao S P, Hasnip P J, Probert M I J, Perlov A and Segall M D 2010 J. Mol. Struc. Theochem. 954 22
[18]	Bartnicka A S, Olejniczak S, Ciesielski W, Nosal A, Szymanowski H, Lipman M G and Potrzebowski M J 2009 J. Phys. Chem. B 113 5464
[19]	Anelli P L, AshtonP R, Spencer N, Slawin A M Z, Stoddart J F and Williams D J 1991 Angew. Chem. Int. Ed. 30 1036
[20]	Merchant M E 2009 J. Appl. Phys. 16 267
[21]	Dafflon B, Irving J and Holliger K 2009 J. Appl. Geophys. 68 60
[22]	Ewald P P 1921 Ann. Phys. 396 253
[23]	Bian L, Shu Y J, Wang X F and Zhou Y 2011 Integr. Ferroelectrics 127 83
[24]	Seiji I, Masaki T, Masayoshi O, Akiyoshi K and Kenichi K 1983 Polymers 24 1155
[25]	Shih C Y, Chen Y and Tai Y C 2006 Sensors Actuators A Phys. 126 270
[26]	Yeh Y S, James W J and Yasuda H 1990 J. Polym. Sci. 28 545
[27]	Pavel D and Shanks R 2005 Polymer 46 6135
[28]	Chen Y, Liu Q L, Zhu A M, Zhang Q G and Wu J Y 2010 J. Membrane Sci. 348 204
[29]	Tomohisa Y, Akinori Y, Kouhei K and Toshinori T 2008 Desalination 233 333
[30]	Bezus A G, Kiselev A V, Lopatkin A A and Du P Q 1973 J. Colloid Interface Sci. 45 386
[31]	Plathe F M 1994 Acta Polym. 45 259
[32]	Metzen R P, Egert D, Ruther P and Stieglitz T 2009 IFMBE Proceedings 25 96
[33]	Oyewale A O and Aitken R A 1995 J. Therm. Anal. 45 1393
[34]	Shih C Y, Harder T A and Tai Y C 2004 Microsyst. Technol. 10 407

Sorption and permeation of gaseous molecules in amorphous and crystalline PPX C membranes: molecular dynamics and grand canonical Monte Carlo simulation studies

Sorption and permeation of gaseous molecules in amorphous and crystalline PPX C membranes: molecular dynamics and grand canonical Monte Carlo simulation studies

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