Computer Simulation Study on Adsorption and Conformation of Polymer Chains Driven by External Force

He-Bei Gao; Hong Li; Xiao-Qin Zhang; Xiang-Hong Wang; Chao-Yang Li; Meng-Bo Luo

doi:10.1007/s10118-020-2491-x

Your Location：

Home >

Browse articles >

Computer Simulation Study on Adsorption and Conformation of Polymer Chains Driven by External Force

ARTICLE | Updated：2020-10-07

- Computer Simulation Study on Adsorption and Conformation of Polymer Chains Driven by External Force
- Computer Simulation Study on Adsorption and Conformation of Polymer Chains Driven by External Force
- Chinese Journal of Polymer Science 2021年39卷第2期页码：258-266
- Affiliations：
  
  a.Department of Information, Wenzhou Polytechnic, Wenzhou 325035, China
  b.College of Computer Science and Artificial Intelligence, Wenzhou University, Wenzhou 325035, China
  c.Department of Physics, Hangzhou Normal University, Hangzhou 310036, China
  d.Department of Physics, Zhejiang University, Hangzhou 310027, China
- Author bio：
  
  lihong@wzu.edu.cn (H.L.)
  xqzhang@wzu.edu.cn (X.Q.Z.)
  luomengbo@zju.edu.cn (M.B.L)
- Funds：
  
  This work was financially supported by the Research Fund of Zhejiang Provincial Education Department (No. Y201738867) and the National Natural Science Foundation of China (Nos. 11775161, 11875205, and 11974305).
- DOI：10.1007/s10118-020-2491-x
  中图分类号：
- 收稿：2020-05-18，
  
  修回：2020-7-23，
  
  录用：2020-8-3，
  
  网络首发：2020-10-07，
  
  纸质出版：2021-01-02
- Accepted：
Scan QR Code
Gao, H. B.; Li, H.; Zhang, X. Q.; Wang, X. H.; Li, C. Y.; Luo, M. B. Computer simulation study on adsorption and conformation of polymer chains driven by external force. Chinese J. Polym. Sci. 2021, 39, 258–266

He-Bei Gao, Hong Li, Xiao-Qin Zhang, et al. Computer Simulation Study on Adsorption and Conformation of Polymer Chains Driven by External Force[J]. Chinese Journal of Polymer Science, 2021, 39(2): 258-266.
Gao, H. B.; Li, H.; Zhang, X. Q.; Wang, X. H.; Li, C. Y.; Luo, M. B. Computer simulation study on adsorption and conformation of polymer chains driven by external force. Chinese J. Polym. Sci. 2021, 39, 258–266 DOI： 10.1007/s10118-020-2491-x.

He-Bei Gao, Hong Li, Xiao-Qin Zhang, et al. Computer Simulation Study on Adsorption and Conformation of Polymer Chains Driven by External Force[J]. Chinese Journal of Polymer Science, 2021, 39(2): 258-266. DOI： 10.1007/s10118-020-2491-x.

摘要

Abstract

In this work

Monte Carlo simulations are used to study the critical adsorption behaviors of flexible polymer chains under the action of an external driving force

parallel to an attractive flat surface. The critical adsorption temperature

decreases linearly with increasing

indicating that the driving force suppresses the adsorption of polymer. The conformation of polymer is also affected by the driving force. However

the effect of

is dependent on the competition between the driving force and temperature. Under strong force or at low temperature

the polymer is stretched along the direction of the force

while under weak force or at high temperature

the polymer is not stretched. When the force is comparable to the temperature

the polymer may be stretched perpendicular to the driving force

and below

we observe conformational transitions from parallel to perpendicular and again to parallel by decreasing the temperature. We found that the perpendicular stretched conformation leads the polymer chain to synchronously move along the direction of the driving force. Moreover

the conformational transitions are attributed to the competition and cooperation between the driving force and the temperature.

关键词

Keywords

references

Smith, P.; Ziolek, R. M.; Gazzarrini, E.; Owen, D. M.; Lorenz, C. D. . On the interaction of hyaluronic acid with synovial fluid lipid membranes . Phys. Chem. Chem. Phys. , 2019 . 21 9845 - 9857 . DOI: 10.1039/C9CP01532A http://doi.org/10.1039/C9CP01532A .

Yan, W.; Ramakrishna, S. N.; Romio, M.; Benetti, E. M. . Bioinert and lubricious surfaces by macromolecular design . Langmuir , 2019 . 35 13521 - 13535 . DOI: 10.1021/acs.langmuir.9b02316 http://doi.org/10.1021/acs.langmuir.9b02316 .

Morales, M. A.; Paiva, W. A.; Marvin, L.; Balog, E. R. M.; Halpern, J. M. . Electrochemical characterization of the stimuli-response of surface-immobilized elastin-like polymers . Soft Matter , 2019 . 15 9640 - 9646 . DOI: 10.1039/C9SM01681C http://doi.org/10.1039/C9SM01681C .

Xia, Y. Q.; Tian, W. D.; Chen, K.; Ma, Y. Q. . Globule-stretch transition of a self-attracting chain in the repulsive active particle bath . Phys. Chem. Chem. Phys. , 2019 . 21 4487 - 4493 . DOI: 10.1039/C8CP05976D http://doi.org/10.1039/C8CP05976D .

Rao, A. N.; Grainger, D. W. . Biophysical properties of nucleic acids at surfaces relevant to microarray performance . Biomater. Sci. , 2014 . 2 436 - 471 . DOI: 10.1039/C3BM60181A http://doi.org/10.1039/C3BM60181A .

Smith, D. E.; Babcock, H. P.; Chu, S. . Single-polymer dynamics in steady shear flow . Science , 1999 . 283 1724 - 1727 . DOI: 10.1126/science.283.5408.1724 http://doi.org/10.1126/science.283.5408.1724 .

Chen, W.; Li, Y.; Zhao, H.; Liu, L.; Chen, J.; An, L. . Conformations and dynamics of single flexible ring polymers in simple shear flow . Polymer , 2015 . 64 93 - 99 . DOI: 10.1016/j.polymer.2015.03.034 http://doi.org/10.1016/j.polymer.2015.03.034 .

He, G. L.; Messina, R.; Löwen, H.; Kiriy, A.; Bocharova, V.; Stamm, M. . Shear-induced stretching of adsorbed polymer chains . Soft Matter , 2009 . 5 3014 - 3017 . DOI: 10.1039/b906744b http://doi.org/10.1039/b906744b .

He, G. L.; Messina, R.; Lowen, H. . Statistics of polymer adsorption under shear flow . J. Chem. Phys. , 2010 . 132 124903 DOI: 10.1063/1.3361673 http://doi.org/10.1063/1.3361673 .

Li, H.; Qian, C. J.; Luo, M. B. . Critical adsorption of copolymer tethered on selective surfaces . J. Chem. Phys. , 2016 . 144 164901 DOI: 10.1063/1.4947016 http://doi.org/10.1063/1.4947016 .

Li, H.; Qian, C. J.; Sun, L. Z.; Luo, M. B. . Conformational properties of a polymer tethered to an interacting flat surface . Polym. J. , 2010 . 42 383 - 385 . DOI: 10.1038/pj.2010.9 http://doi.org/10.1038/pj.2010.9 .

Baig, C.; Mavrantzas, V. G.; Kröger, M. . Flow effects on melt structure and entanglement network of linear polymers: results from a nonequilibrium molecular dynamics simulation study of a polyethylene melt in steady shear . Macromolecules , 2010 . 43 6886 - 6902 . DOI: 10.1021/ma100826u http://doi.org/10.1021/ma100826u .

O'Connor, T. C.; Alvarez, N. J.; Robbins, M. O. . Relating chain conformations to extensional stress in entangled polymer melts . Phys. Rev. Lett. , 2018 . 121 047801 DOI: 10.1103/PhysRevLett.121.047801 http://doi.org/10.1103/PhysRevLett.121.047801 .

Lu, Y.; An, L.; Wang, S. Q.; Wang, Z. G. . Evolution of chain conformation and entanglements during startup shear . ACS Macro Lett. , 2013 . 2 561 - 565 . DOI: 10.1021/mz400145m http://doi.org/10.1021/mz400145m .

De Gennes, P. G. . Scaling theory of polymer adsorption . J. Phys. , 1976 . 37 1445 - 1452 . DOI: 10.1051/jphys:0197600370120144500 http://doi.org/10.1051/jphys:0197600370120144500 .

Migliorini, E.; Weidenhaupt, M.; Picart, C. . Practical guide to characterize biomolecule adsorption on solid surfaces . Biointerphases , 2018 . 13 06D303 DOI: 10.1116/1.5045122 http://doi.org/10.1116/1.5045122 .

Li, H.; Qian, C. J.; Huang, J. H.; Luo, M. B. . Critical adsorption of an end-grafted diblock copolymer on a flat surface . Polym. J. , 2015 . 47 53 - 58 . DOI: 10.1038/pj.2014.86 http://doi.org/10.1038/pj.2014.86 .

Yang, X.; Yang, Q. H.; Fu, Y.; Wu, F.; Huang, J. H.; Luo, M. B. . Study on the adsorption process of a semi-flexible polymer onto homogeneous attractive surfaces . Polymer , 2019 . 172 83 - 90 . DOI: 10.1016/j.polymer.2019.03.064 http://doi.org/10.1016/j.polymer.2019.03.064 .

Li, H.; Gong, B.; Qian, C. J.; Luo, M. B. . Critical adsorption of a flexible polymer on a stripe-patterned surface . Soft Matter , 2015 . 11 3222 - 3231 . DOI: 10.1039/C5SM00426H http://doi.org/10.1039/C5SM00426H .

Sun, L. W.; Li, H.; Zhang, X. Q.; Gao, H. B.; Luo, M. B. . Identifying conformation states of polymer through unsupervised machine learning . Chinese J. Polym. Sci. , 2020 . 38 1403 - 1408 . DOI: 10.1007/s10118-020-2442-6 http://doi.org/10.1007/s10118-020-2442-6 .

Maroni, P.; Montes Ruiz-Cabello, F. J.; Cardoso, C.; Tiraferri, A. . Adsorbed mass of polymers on self-assembled monolayers: effect of surface chemistry and polymer charge . Langmuir , 2015 . 31 6045 - 6054 . DOI: 10.1021/acs.langmuir.5b01103 http://doi.org/10.1021/acs.langmuir.5b01103 .

Luo, R.; Jiang, H.; Du, B.; Zhou, S.; Zhu, Y. . Preparation and application of solid polymer electrolyte based on deep eutectic solvent . AIP Adv. , 2019 . 9 035341 DOI: 10.1063/1.5086820 http://doi.org/10.1063/1.5086820 .

Skvortsov, A. M.; Gorbunov, A. A.; Klushin, L. I. . Adsorption-stretching analogy for a polymer chain on a plane. Symmetry property of the phase diagram . J. Chem. Phys. , 1994 . 100 2325 DOI: 10.1063/1.467233 http://doi.org/10.1063/1.467233 .

van Rensburg, E. J. J.; Whittington, S. G. . Adsorbed self-avoiding walks subject to a force . J. Phys. A: Mathemat. Theor. , 2013 . 46 435003 DOI: 10.1088/1751-8113/46/43/435003 http://doi.org/10.1088/1751-8113/46/43/435003 .

Iliev, G. K.; Whittington, S. G. . Adsorbed polymers on an inhomogeneous surface: pulling at an angle . J. Phys. A: Mathemat. Theor. , 2012 . 45 185003 DOI: 10.1088/1751-8113/45/18/185003 http://doi.org/10.1088/1751-8113/45/18/185003 .

Skvortsov, A. M.; Klushin, L. I.; Fleer, G. J.; Leermakers, F. A. . Analytical theory of finite-size effects in mechanical desorption of a polymer chain . J. Chem. Phys. , 2010 . 132 064110 DOI: 10.1063/1.3308626 http://doi.org/10.1063/1.3308626 .

Orlandini, E.; Whittington, S. G. . Adsorbing polymers subject to an elongational force: the effect of pulling direction . J. Phys. A: Mathemat. Theor. , 2010 . 43 485005 DOI: 10.1088/1751-8113/43/48/485005 http://doi.org/10.1088/1751-8113/43/48/485005 .

Serr, A.; Netz, R. R. . Enhancing polymer adsorption by lateral pulling . Europhys. Lett. , 2007 . 78 68006 DOI: 10.1209/0295-5075/78/68006 http://doi.org/10.1209/0295-5075/78/68006 .

Dutta, S.; Dorfman, K. D.; Kumar, S. . Adsorption of single polymer molecules in shear flow near a planar wall . J. Chem. Phys. , 2013 . 138 034905 DOI: 10.1063/1.4773859 http://doi.org/10.1063/1.4773859 .

Ibanez-Garcia, G. O.; Goldstein, P.; Hanna, S. . Brownian dynamics simulations of confined tethered polymers in shear flow: the effect of attractive surfaces . Eur. Phys. J. E , 2013 . 36 56 DOI: 10.1140/epje/i2013-13056-5 http://doi.org/10.1140/epje/i2013-13056-5 .

Li, J.; Nie, Y. J.; Ma, Y.; Hu, W. B. . Stress-induced polymer deformation in shear flows . Chinese J. Polym. Sci. , 2013 . 31 1590 - 1598 . DOI: 10.1007/s10118-013-1354-0 http://doi.org/10.1007/s10118-013-1354-0 .

Li, G.; Ardekani, A. M. . Collective motion of microorganisms in a viscoelastic fluid . Phys. Rev. Lett. , 2016 . 117 118001 DOI: 10.1103/PhysRevLett.117.118001 http://doi.org/10.1103/PhysRevLett.117.118001 .

Kong, X.; Han, Y.; Chen, W.; Cui, F.; Li, Y. . Understanding conformational and dynamical evolution of semiflexible polymers in shear flow . Soft Matter , 2019 . 15 6353 - 6361 . DOI: 10.1039/C9SM00600A http://doi.org/10.1039/C9SM00600A .

Jiang, Y.; Chen, J. Z. Y. . The applications of the wormlike chain model on polymer physics . Acta Phys. Sin. , 2016 . 65 17820 .

Li, Y.; Huang, Q.; Shi, T.; An, L. . Effects of chain flexibility on polymer conformation in dilute solution studied by lattice Monte Carlo simulation . J. Phys. Chem. B , 2006 . 110 3502 - 23506 . .

Shaffer, J. S. . Effects of chain topology on polymer dynamics: bulk melts . J. Chem. Phys. , 1994 . 101 4205 - 4213 . DOI: 10.1063/1.467470 http://doi.org/10.1063/1.467470 .

Li, H.; Qian, C. J.; Wang, C.; Luo, M. B. . Critical adsorption of a flexible polymer confined between two parallel interacting surfaces . Phys. Rev. E , 2013 . 87 012602 DOI: 10.1103/PhysRevE.87.012602 http://doi.org/10.1103/PhysRevE.87.012602 .

Rosenbluth, M. N.; Rosenbluth, A. W. . Monte Carlo calculation of the average extension of molecular chains . J. Chem. Phys. , 1955 . 23 356 - 359 . DOI: 10.1063/1.1741967 http://doi.org/10.1063/1.1741967 .

Li, H.; Gong, B.; Qian, C. J.; Li, C. Y.; Huang, J. H.; Luo, M. B. . Simulation of conformational properties of end-grafted diblock copolymers . RSC Adv. , 2014 . 4 27393 - 27398 . DOI: 10.1039/C4RA03647F http://doi.org/10.1039/C4RA03647F .

Li, J.; Ma, Y.; Hu, W. . Dynamic Monte Carlo simulation of non-equilibrium Brownian diffusion of single-chain macromolecules . Molecul. Simul. , 2015 . 42 321 - 327 . .

Li, H.; Qian, C. J.; Luo, M. B. . Simulation of a flexible polymer tethered to a flat adsorbing surface . J. Appl. Polym. Sci. , 2012 . 124 282 - 287 . DOI: 10.1002/app.34576 http://doi.org/10.1002/app.34576 .

Luo, M. B. . The critical adsorption point of self-avoiding walks: a finite-size scaling approach . J. Chem. Phys. , 2008 . 128 044912 DOI: 10.1063/1.2826372 http://doi.org/10.1063/1.2826372 .

Eisenriegler, E.; Kremer, K.; Binder, K. . Adsorption of polymer chains at surfaces: scaling and Monte Carlo analyses . J. Chem. Phys. , 1982 . 77 6296 - 6320 . DOI: 10.1063/1.443835 http://doi.org/10.1063/1.443835 .

Sumithra, K. . The influence of adsorbate-surface interaction energy on adsorption and recognition of diblock copolymers on patterned surfaces . J. Chem. Phys. , 2009 . 130 194903 DOI: 10.1063/1.3138904 http://doi.org/10.1063/1.3138904 .

Zhang, X.; Fan, M.; Wang, D.; Zhou P.; Tao, D. . Top- k feature selection framework using robust 0-1 integer programming . IEEE Trans. Neural Netw. Learn. Syst. , 2020 . DOI: 10.1109/TNNLS.2020.3009209 DOI: 10.1109/TNNLS.2020.3009209 http://doi.org/10.1109/TNNLS.2020.3009209 .

Zhang, X.; Wang, T; Wang, J; Tang, G.; Zhao, L. . Pyramid channel-based feature attention network for image dehazing . Comput. Vis. Image Und. , 2020 . 197-198 103003 DOI: 10.1016/j.cviu.2020.103003 http://doi.org/10.1016/j.cviu.2020.103003 .

Zhang, X; Jiang, R.; Wang, T.; Huang, P.; Zhao, L. . Attention-based interpolation network for video deblurring . Neurocomputing , 2020 . DOI: 10.1016/j.neucom.2020.04.147 DOI: 10.1016/j.neucom.2020.04.147 http://doi.org/10.1016/j.neucom.2020.04.147 .

Zhang, X.; Wang, D.; Zhou, Z.; Ma, Y. . Robust low-rank tensor recovery with rectification and alignment . IEEE Trans. Pattern Anal. Mach. Intell. , 2020 . DOI: 10.1109/TPAMI.2019.2929043 DOI: 10.1109/TPAMI.2019.2929043 http://doi.org/10.1109/TPAMI.2019.2929043 .

Zhang, X.; Hu, W.; Xie, N.; Bao, H.; Maybank, S. . A robust tracking system for low frame rate video . Int. J. Comput. Vis. , 2015 . 115 279 - 304 . DOI: 10.1007/s11263-015-0819-8 http://doi.org/10.1007/s11263-015-0819-8 .

浏览量

152

Downloads

CSCD

文章被引用时，请邮件提醒。

Submit

工具集

关联资源

Effects of Solvent Qualities on the Conformation of a Homopolymer Chain in Binary Mixed Solvents

Simulation Study on the Extension of Semi-flexible Polymer Chains in Cylindrical Channel

Effect of External Stimuli-triggered Hydrophobic-Hydrophilic Transition on the Disassembly of ABCA Tetrablock Asymmetric Vesicles: a Monte Carlo Simulation Study

Real-Time Monitoring of Component Conversion during the Foaming and Curing Process of Self-expanding Polyurethane Grouts

Multiple-Responsive Chiral Hydrogels from Helical Dendronized Poly(phenylacetylene)s