Citation:
MU Dan, ZHOU Yi-Han. Molecular Dynamics Simulation of the Adsorption and Diffusion of a Single Hydrophobic Polymer Chain on a Hydrophobic Surface[J]. Acta Physico-Chimica Sinica,
;2011, 27(02): 374-378.
doi:
10.3866/PKU.WHXB20110229
-
The adsorption and diffusion of polyethylene (PE) with different degrees of polymerization (N) on a silicon (111) surface were studied by molecular dynamics simulations. The relative dielectric constant was selected to be 1 and 78 to mimic a vacuum and a solution environment, respectively. The chains were all present as two-dimensional (2D) adsorption conformation on the surface but different conformations and dynamic properties were found in the two absolutely different environments. This shows that the solvent plays an obvious role in the chain adsorption and diffusion processes on a hydrophobic surface. The relationship between the adsorption energy and the degree of polymerization follows a linear function and the average adsorption energy per segment is -0.38 kJ·mol-1. In addition, the diffusion coefficient (D) of these chains scales with the degree of polymerization as N-3/2.
-
-
-
[1]
(1) de Gennes, P. G. Scaling Concepts in Polymer Physics; Cornell University Press: Ithaca, NY, 1979.
-
[2]
(2) Doi, M.; Edwards, S. F. The Theory of Polymer Dynamics; Clarendon Press: Oxford, UK, 1986.
-
[3]
(3) Mu, D.; Lu, Z. Y.; Huang, X. R.; Sun, C. C. Chem. J. Chin. Univ. 2008, 29(10), 2065.
-
[4]
[牟 丹, 吕中元, 黄旭日, 孙家钟. 高等学校化学学报, 2008, 29 (10), 2065.]
-
[5]
(4) Esker, A. R.; Mengel, C.; Wegner, G. Science 1998, 280, 892.
-
[6]
(5) Shiratori, S. S.; Rubner, M. F. Macromolecules 2000, 33, 4213.
-
[7]
(6) Huck, W. T. S.; Strook, A. D.; Whiteside, G. M. Angew. Chem. Int. Edit. 2000, 39, 1058.
-
[8]
(7) Clark, S. L.; Hammond, P. T. Adv. Mater. 1998, 10, 1515.
-
[9]
(8) Husemann, M.; Morrison, M.; Benoit, D. Frommer, J.; Mate, C. M.; Hinsberg, W. D.; Hedrick, J. L.; Hawker, C. J. J. Am. Chem. Soc. 2000, 122, 1844.
-
[10]
(9) Xia, Y. N.; Whitesides, G. M. Annu. Rev. Mater. Sci. 1998, 28, 153.
-
[11]
(10) Briggman, K. A.; Stephenson, J. C.; Wallace, W. E.; Richter, L. J. J. Phys. Chem. B 2001, 105, 2785.
-
[12]
(11) Sukhishvili, S. A.; Chen, Y.; Müller, J. D.; Gratton, E.; Schweizer, K. S.; Granick, S. Macromolecules 2002, 35, 1776.
-
[13]
(12) Zhao, J.; Granick, S. J. Am. Chem. Soc. 2004, 126, 6242.
-
[14]
(13) Maier, B.; Rädler, J. O. Phys. Rev. Lett. 1999, 82, 1911.
-
[15]
(14) Maier, B.; Rädler, J. O. Macromolecules 2000, 33, 7185.
-
[16]
(15) Milchev, A.; Binder, K. Macromolecules 1996, 29, 343.
-
[17]
(16) Azuma, R.; Takayama, H. J. Chem. Phys. 1999, 111, 8666.
-
[18]
(17) Falck, E.; Punkkinen, O.; Vattulainen, I.; Ala-Nissila, T. Phys. Rev. E 2003, 68, 050102
-
[19]
(18) Sun, H. J. Phys. Chem. B 1998, 102, 7338.
-
[20]
(19) Sun, H.; Ren, P.; Fried, J. R. Comput. Theor. Polym. Sci. 1998, 8, 229.
-
[21]
(20) Rigby, D.; Sun, H.; Eichinger, B. E. Polym. Int. 1997, 44, 311.
-
[22]
(21) Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Clarendon: Oxford, UK, 1987.
-
[23]
(22) Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Dinola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684.
-
[24]
(23) Mu, D.; Huang, X. R.; Sun, C. C. Molecular Simulation 2008, 34(6), 611.
-
[25]
(24) Wang, X. L.; Lu, Z. Y.; Li, Z. S.; Sun, C. C. J. Phys. Chem. B 2005, 109, 17644.
-
[26]
(25) Raffaini, G.; Ganazzoli, F. Langmuir 2004, 20, 3371.
-
[1]
-
-
-
[1]
Yangrui Xu , Yewei Ren , Xinlin Liu , Hongping Li , Ziyang Lu . NH2-UIO-66 Based Hydrophobic Porous Liquid with High Mass Transfer and Affinity Surface for Enhancing CO2 Photoreduction. Acta Physico-Chimica Sinica, 2024, 40(11): 2403032-0. doi: 10.3866/PKU.WHXB202403032
-
[2]
Chunai Dai , Yongsheng Han , Luting Yan , Zhen Li , Yingze Cao . Preparation of Superhydrophobic Surfaces and Their Application in Oily Wastewater Treatment: Design of a Comprehensive Physical Chemistry Innovation Experiment. University Chemistry, 2024, 39(2): 34-40. doi: 10.3866/PKU.DXHX202307081
-
[3]
Yuhui Yang , Jintian Luo , Biao Zuo . A Teaching Approach to Polymer Surface and Interface in Undergraduate Polymer Physics Courses. University Chemistry, 2025, 40(4): 126-130. doi: 10.12461/PKU.DXHX202408056
-
[4]
Shiyang He , Dandan Chu , Zhixin Pang , Yuhang Du , Jiayi Wang , Yuhong Chen , Yumeng Su , Jianhua Qin , Xiangrong Pan , Zhan Zhou , Jingguo Li , Lufang Ma , Chaoliang Tan . Pt Single-Atom-Functionalized 2D Al-TCPP MOF Nanosheets for Enhanced Photodynamic Antimicrobial Therapy. Acta Physico-Chimica Sinica, 2025, 41(5): 100046-0. doi: 10.1016/j.actphy.2025.100046
-
[5]
Pingping Zhu , Yongjun Xie , Yuanping Yi , Yu Huang , Qiang Zhou , Shiyan Xiao , Haiyang Yang , Pingsheng He . Excavation and Extraction of Ideological and Political Elements for the Virtual Simulation Experiments at Molecular Level: Taking the Project “the Simulation and Computation of Conformation, Morphology and Dimensions of Polymer Chains” as an Example. University Chemistry, 2024, 39(2): 83-88. doi: 10.3866/PKU.DXHX202309063
-
[6]
Qi Wang , Yicong Gao , Feng Lu , Quli Fan . Preparation and Performance Characterization of the Second Near-Infrared Phototheranostic Probe: A New Design and Teaching Practice of Polymer Chemistry Comprehensive Experiment. University Chemistry, 2024, 39(11): 342-349. doi: 10.12461/PKU.DXHX202404141
-
[7]
Wen-Bing Hu . Systematic Introduction of Polymer Chain Structures. University Chemistry, 2025, 40(4): 15-19. doi: 10.3866/PKU.DXHX202401014
-
[8]
Ran HUO , Zhaohui ZHANG , Xi SU , Long CHEN . Research progress on multivariate two dimensional conjugated metal organic frameworks. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2063-2074. doi: 10.11862/CJIC.20240195
-
[9]
Huanhuan XIE , Yingnan SONG , Lei LI . Two-dimensional single-layer BiOI nanosheets: Lattice thermal conductivity and phonon transport mechanism. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 702-708. doi: 10.11862/CJIC.20240281
-
[10]
Haiyu Zhu , Zhuoqun Wen , Wen Xiong , Xingzhan Wei , Zhi Wang . 二维半金属/硅异质结中肖特基势垒高度的准确高效预测. Acta Physico-Chimica Sinica, 2025, 41(7): 100078-0. doi: 10.1016/j.actphy.2025.100078
-
[11]
Juntao Yan , Liang Wei . 2D S-Scheme Heterojunction Photocatalyst. Acta Physico-Chimica Sinica, 2024, 40(10): 2312024-0. doi: 10.3866/PKU.WHXB202312024
-
[12]
Chunling Qin , Shuang Chen , Hassanien Gomaa , Mohamed A. Shenashen , Sherif A. El-Safty , Qian Liu , Cuihua An , Xijun Liu , Qibo Deng , Ning Hu . Regulating HER and OER Performances of 2D Materials by the External Physical Fields. Acta Physico-Chimica Sinica, 2024, 40(9): 2307059-0. doi: 10.3866/PKU.WHXB202307059
-
[13]
Renjie Xue , Chao Ma , Jing He , Xuechao Li , Yanning Tang , Lifeng Chi , Haiming Zhang . Catassembly in the Host-Guest Recognition of 2D Metastable Self-Assembled Networks. Acta Physico-Chimica Sinica, 2024, 40(9): 2309011-0. doi: 10.3866/PKU.WHXB202309011
-
[14]
Shasha SUN , Weichun HUANG , Mengke WANG . Research progress of interface regulation strategies and applications of two‑dimensional MXenes. Chinese Journal of Inorganic Chemistry, 2025, 41(8): 1465-1482. doi: 10.11862/CJIC.20240430
-
[15]
Xiyuan Su , Zhenlin Hu , Ye Fan , Xianyuan Liu , Xianyong Lu . Change as You Want: Multi-Responsive Superhydrophobic Intelligent Actuation Material. University Chemistry, 2024, 39(5): 228-237. doi: 10.3866/PKU.DXHX202311059
-
[16]
Baohua LÜ , Yuzhen LI . Anisotropic photoresponse of two-dimensional layered α-In2Se3(2H) ferroelectric materials. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1911-1918. doi: 10.11862/CJIC.20240105
-
[17]
Huayan Liu , Yifei Chen , Mengzhao Yang , Jiajun Gu . Strategies for enhancing capacity and rate performance of two-dimensional material-based supercapacitors. Acta Physico-Chimica Sinica, 2025, 41(6): 100063-0. doi: 10.1016/j.actphy.2025.100063
-
[18]
Runhua Chen , Qiong Wu , Jingchen Luo , Xiaolong Zu , Shan Zhu , Yongfu Sun . Defective Ultrathin Two-Dimensional Materials for Photo-/Electrocatalytic CO2 Reduction: Fundamentals and Perspectives. Acta Physico-Chimica Sinica, 2025, 41(3): 2308052-0. doi: 10.3866/PKU.WHXB202308052
-
[19]
Laiying Zhang , Yinghuan Wu , Yazi Yu , Yecheng Xu , Haojie Zhang , Weitai Wu . Innovation and Practice of Polymer Chemistry Experiment Teaching for Non-Polymer Major Students of Chemistry: Taking the Synthesis, Solution Property, Optical Performance and Application of Thermo-Sensitive Polymers as an Example. University Chemistry, 2024, 39(4): 213-220. doi: 10.3866/PKU.DXHX202310126
-
[20]
Cunming Yu , Dongliang Tian , Jing Chen , Qinglin Yang , Kesong Liu , Lei Jiang . Chemistry “101 Program” Synthetic Chemistry Experiment Course Construction: Synthesis and Properties of Bioinspired Superhydrophobic Functional Materials. University Chemistry, 2024, 39(10): 101-106. doi: 10.12461/PKU.DXHX202408008
-
[1]
Metrics
- PDF Downloads(1409)
- Abstract views(2733)
- HTML views(50)