Computer Simulation Study on Adsorption and Conformation of Polymer Chains Driven by External Force
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ARTICLE
POLYMER SCIENCE
https://doi.org/10.1007/s10118-020-2491-x Chinese J. Polym. Sci.
Computer Simulation Study on Adsorption and Conformation of Polymer Chains Driven by External Force He-Bei Gaoa, Hong Lib*, Xiao-Qin Zhangb*, Xiang-Hong Wanga, Chao-Yang Lic, and Meng-Bo Luod* 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
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 Tc 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 Tc, 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. Keywords Critical adsorption; Polymer; Driving force; Conformation; Monte Carlo simulation Citation: 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. https://doi.org/10.1007/s10118-020-2491-x
INTRODUCTION The adsorption of polymer chains has important applications in colloidal stability, surface coating, biocompatibility, wetting, liquid chromatography, and capillary electrophoresis.[1−5] These applications often involve the shearing of tethered polymers. Although such applications are widespread, the nonequilibrium dynamics of sheared polymer chains are little understood. Experimental research has predominantly focused on the measurement of rheological properties or the scattering of light or neutrons in polymer solution.[6] Because there is no direct observation of the microscopic dynamics of polymer under shear, simulation is important to predict the molecular dynamics of polymer in the shear flow.[7] The simulation and numerical calculation mainly focus on the average chain properties.[8−11] The flow of dilute polymer solutions shows some interesting
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