Molecular Dynamics Simulation of the Corrosive Medium Diffusion Behavior Inhibited by the Corrosion Inhibitor Membranes

Chem. J. Chinese Universities ›› 2010, Vol. 31 ›› Issue (3): 537.

• Articles • Previous Articles Next Articles

Molecular Dynamics Simulation of the Corrosive Medium Diffusion Behavior Inhibited by the Corrosion Inhibitor Membranes

LIU Lin-Fa, LIU Jin-Xiang, ZHANG Jun*, YOU Long, YU Li-Jun, QIAO Gui-Min

College of Physics Science and Technology, China University of Petroleum, Dongying 257061, China

Received:2009-07-22 Online:2010-03-10 Published:2010-03-10
Contact: ZHANG Jun. E-mail: dynamic_zh@163.com
Supported by:
中国石油中青年创新基金(批准号: 07E1021)和山东省自然科学基金(批准号: Y2006B35)资助.

Abstract

Abstract:

The diffusion behavior of four corrosive media(H₂O, H₃O⁺, HS^-, and Cl^-) in membranes formed by six 1-(2-hydroxyehtyl)-2-alkyl-imidazoline compounds with various alkyl chain lengths was investigated with molecular dynamics(MD) simulation. The simulation was performed by calculation of diffusion coefficients of corrosive particles in the membranes, fractional free volumes of the membranes, and the interaction energies between particles and membranes. And the microscopic inhibition mechanism of the membranes for diffusion of corrosive particles was explored. The calculated results showed that all the membranes formed by corrosion inhibitor molecules can effectively prevent the corrosive particles from diffusing to the metal surface, and thus inhibit or delay the corrosion process. With the elongation of alkyl chain length, the inhibitor membranes showed increased capacity for prevention of diffusion of corrosive particles. While membranes formed by identical molecules showed more preferable inhibition performance for cations and anions(H₃O⁺, HS^-, and Cl^-) than that for neutral molecule(H2O).

Key words: Corrosive medium; Corrosion inhibitor membrane; Diffusion; Molecular dynamics simulation

TrendMD:

LIU Lin-Fa, LIU Jin-Xiang, ZHANG Jun*, YOU Long, YU Li-Jun, QIAO Gui-Min. Molecular Dynamics Simulation of the Corrosive Medium Diffusion Behavior Inhibited by the Corrosion Inhibitor Membranes[J]. Chem. J. Chinese Universities, 2010, 31(3): 537.

References

[1]ZHANG Jun(张军), HU Song-Qing(胡松青), WANG Yong(王勇), et al.. Acta Chim. Sinica(化学学报)[J], 2008, 66(22): 2469—2475
[2]ZHANG Shu-Guang(张曙光), CHEN Yu(陈瑜), WANG Feng-Yun(王风云). Acta Chim. Sinica(化学学报)[J], 2007, 65(20): 2235—2242
[3]LIU Dan(刘丹), ZHANG Xiao-Tong(张晓彤), GUI Jian-Zhou(桂建舟), et al.. J. Petrochem. Univ.(石油化工高等学校学报)[J], 2004, 17(3): 9—13
[4]SHI Jian(石剑), ZHANG Min-Hua(张敏华), DONG Xiu-Qin(董秀芹). Chem. J. Chinese Universities(高等学校化学学报)[J], 2007, 28(3): 518—521
[5]LIU Qing-Zhi(刘清芝), YANG Deng-Feng(杨登峰), HU Yang-Dong(胡仰栋). Chem. J. Chinese Universities(高等学校化学学报)[J], 2009, 30(3): 568—572
[6]HE Yan(何岩), ZHANG Min-Hua(张敏华), JIANG Hao-Xi(姜浩锡). Chem. Ind. Eng(化学工业与工程)[J], 2009, 24(1): 57—61
[7]Yang J. Z., Chen Y., Zhu A. M.. J. Membrane. Sci.[J], 2008, 318(2): 327—333
[8]Hofmann D., Fritz L., Ulbrich J., et al.. Computational and Theoretical Polymer Science[J], 2000, 10(5): 419—436
[9]Sylvie N., David B.. Macromolecules[J], 2008, 41(7): 2711—2721
[10]Luis S. Z. R., Estrada A., Benavides A., et al.. J. Mex. Chem. Soc.[J], 2002, 46(4): 335—340
[11]Accelrys Materials Studio, Version 4.1.0.0[CP], San Diego: Accelrys Software Inc., 2006
[12]Sun H., Ren P., Fried J. R.. Computational and Theoretical Polymer Science[J], 1998, 8(1/2): 229—246
[13]Andrea T. A., Swope W. C., Andersen H. C.. J. Chem. Phys.[J], 1983, 79(4): 4576—4584
[14]Berendsen H. J. C., Postma J. P. M., Funsteren W. F.. J. Chem. Phys.[J], 1984, 81(4): 3684—3690
[15]Prathab B., Aminabhavi T. M., Parthasarathi R.. Polymer[J], 2006, 47(19): 6914—6924
[16]Yang H., Liu Y., Zhang H., et al.. Polymer[J], 2006, 47(21): 7607—7610
[17]Lin Y. C., Xu C.. Chem. Phys. Lett.[J]. 2005, 412(4): 322—326
[18]Zhang Q. G., Liu Q. L., Chen Y., et al.. Chem. Eng. Sci.[J], 2009, 64(1): 334—340
[19]Zhou J. H., Zhu R. X., Zhou J. M., et al.. Polymer[J], 2006, 47(14): 5206—5212
[20]Pan F. S., Peng F. B., Jiang Z. Y.. Chem. Eng. Sci.[J], 2007, 62(3): 703—710
[21]Babu C. S., Lim C.. Chem. Phys. Lett.[J], 1999, 310(1/2): 225—228
[22]Arnau C., Olle E., Juan J. P.. J. Phys. Chem. B[J], 2008, 112(7): 1397—1408
[23]Lehmann A., Konig G., Rieder K. H.. Phys. Rev. Lett.[J], 1994, 73(23): 3125—3128
[24]Pan F. S., Peng F. B., Lu L. Y., et al.. Chem. Eng. Sci.[J], 2008, 63(4): 1072—1080

Molecular Dynamics Simulation of the Corrosive Medium Diffusion Behavior Inhibited by the Corrosion Inhibitor Membranes

PDF (PC)

Knowledge

Cited

Abstract

Cite this article

share this article

References

Related Articles 0

Recommended Articles

Metrics

Comments