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

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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
- Chinese Journal of Polymer Science Vol. 39, Issue 2, Pages: 258-266(2021)
- 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：
- DOI：10.1007/s10118-020-2491-x
  CLC：
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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 39(2):258-266(2021)
DOI：

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 39(2):258-266(2021) 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 ,F, parallel to an attractive flat surface. The critical adsorption temperature ,T,c, decreases linearly with increasing ,F, 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 ,F, 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 ,T,c, 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

Critical adsorptionPolymerDriving forceConformationMonte Carlo simulation

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/C9CP01532Ahttp://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.9b02316http://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/C9SM01681Chttp://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/C8CP05976Dhttp://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/C3BM60181Ahttp://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.283.5408.1724http://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.2015.03.034http://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/b906744bhttp://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:10.1063/1.3361673http://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:10.1063/1.4947016http://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.2010.9http://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/ma100826uhttp://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.121.047801http://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/mz400145mhttp://doi.org/10.1021/mz400145m .

De Gennes, P. G. . Scaling theory of polymer adsorption . J. Phys. , 1976 . 37 1445 -1452 . DOI:10.1051/jphys:0197600370120144500http://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:10.1116/1.5045122http://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.2014.86http://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.2019.03.064http://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/C5SM00426Hhttp://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/s10118-020-2442-6http://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.5b01103http://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:10.1063/1.5086820http://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:10.1063/1.467233http://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:10.1088/1751-8113/46/43/435003http://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:10.1088/1751-8113/45/18/185003http://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:10.1063/1.3308626http://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:10.1088/1751-8113/43/48/485005http://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:10.1209/0295-5075/78/68006http://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:10.1063/1.4773859http://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/i2013-13056-5http://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/s10118-013-1354-0http://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.117.118001http://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/C9SM00600Ahttp://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:10.1063/1.467470http://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.87.012602http://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:10.1063/1.1741967http://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/C4RA03647Fhttp://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.34576http://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:10.1063/1.2826372http://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:10.1063/1.443835http://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:10.1063/1.3138904http://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.2020.3009209http://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.2020.103003http://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.2020.04.147http://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.2019.2929043http://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/s11263-015-0819-8http://doi.org/10.1007/s11263-015-0819-8 .

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