Computer simulation of mechanical properties of polymer materials

doi:10.11949/j.issn.0438-1157.20150642

Abstract

Abstract:

Macroscopic mechanical properties are strongly related to their microstructures, and computer simulation is an important approach to explore this inherent structure-property relationship. During the last decades, different simulation methods were proposed to describe the mechanical behavior of polymer materials at different scales. This paper reviews recent computer simulation studies in mechanical properties of polymer materials. Monte Carlo simulation, molecular dynamics simulation as well as lattice spring model based multi-scale simulation are reviewed in detail. The application of molecular dynamics simulations in the polymer glass, crystalline polyethylene and some heterogeneous polymers are discussed, while the application of multi-scale simulation in complicated heterogeneous materials are considered, such as phase separated block copolymers. Finally, the limitation and the application prospects of different methods are discussed.

Key words: polymer, mechanical properties, molecular dynamics, lattice spring model, multiscale, computer simulation

摘要：

聚合物材料的宏观力学性能与其微观结构具有密切的关系,计算机模拟是研究这种结构与性能关系的重要手段之一,近年来国内外学者已经发展了多种模拟方法并从不同尺度来模拟聚合物材料的力学性能。本文综述了不同方法在聚合物材料力学性能模拟研究中的应用,重点介绍了Monte Carlo模拟、分子动力学模拟和基于弹簧格子模型的多尺度模拟这3种常见模拟方法的应用情况,如在分子动力学模拟中重点关注无定形聚合物玻璃态、结晶聚乙烯和部分非均质体系,而在多尺度模拟中则重点关注复杂的非均质聚合物体系,并讨论了各种方法的应用前景及亟待解决的问题。

关键词: 聚合物, 力学性能, 分子动力学, 弹簧格子模型, 多尺度, 计算机模拟

CLC Number:

O631.2

DENG Shengwei, HUANG Yongmin, LIU Honglai, HU Ying. Computer simulation of mechanical properties of polymer materials[J]. CIESC Journal, 2015, 66(8): 2767-2772.

邓声威, 黄永民, 刘洪来, 胡英. 聚合物材料力学性能的计算机模拟[J]. 化工学报, 2015, 66(8): 2767-2772.

References 49

[1]	Sun D, Guo H. Monte Carlo simulations on interfacial properties of bidisperse gradient copolymers [J]. Polymer, 2015, 63: 82-90.
[2]	Chui C, Boyce M C. Monte Carlo modeling of amorphous polymer deformation: evolution of stress with strain [J]. Macromolecules, 1999, 32(11): 3795-3808.
[3]	Papakonstantopoulos G J, Yoshimoto K, Doxastakis M, Nealey P F, de Pablo J J. Local mechanical properties of polymeric nanocomposites [J]. Physical Review E, 2005, 72(3): 031801.
[4]	Termonia Y, Meakin P, Smith P. Theoretical study of the influence of the molecular weight on the maximum tensile strength of polymer fibers [J]. Macromolecules, 1985, 18(11): 2246-2252.
[5]	Edgecombe S, Linse P. Monte Carlo simulation of two interpenetrating polymer networks: structure, swelling, and mechanical properties [J]. Polymer, 2008, 49(7): 1981-1992.
[6]	Rottler J, Robbins M O. Growth, microstructure, and failure of crazes in glassy polymers [J]. Physical Review E, 2003, 68(1): 011801.
[7]	Rottler J, Robbins M O. Unified description of aging and rate effects in yield of glassy solids [J]. Physical Review Letters, 2005, 95(22): 225504.
[8]	Robbins M O, Hoy R S. Scaling of the strain hardening modulus of glassy polymers with the flow stress [J]. Journal of Polymer Science (Part B): Polymer Physics, 2009, 47(14): 1406-1411.
[9]	Hoy R S, Robbins M O. Strain hardening of polymer glasses: entanglements, energetics, and plasticity [J]. Physical Review E, 2008, 77(3): 031801.
[10]	Riggleman R A, Lee H N, Ediger M D, de Pablo J J. Free volume and finite-size effects in a polymer glass under stress [J]. Physical Review Letters, 2007, 99(21): 215501.
[11]	Riggleman R A, Schweizer K S, de Pablo J J. Nonlinear creep in a polymer glass [J]. Macromolecules, 2008, 41(13): 4969-4977.
[12]	Paul W, Yoon D Y, Smith G D. An optimized united atom model for simulations of polymethylene melts [J]. The Journal of Chemical Physics, 1995, 103(4): 1702-1709.
[13]	Yamamoto T. Molecular dynamics of polymer crystallization revisited: crystallization from the melt and the glass in longer polyethylene [J]. The Journal of Chemical Physics, 2013, 139(5): 054903.
[14]	Lee S, Rutledge G C. Plastic deformation of semicrystalline polyethylene by molecular simulation [J]. Macromolecules, 2011, 44(8): 3096-3108.
[15]	Che J, Locker C R, Lee S, Rutledge G C, Hsiao B S, Tsou A H. Plastic deformation of semicrystalline polyethylene by X-ray scattering: comparison with atomistic simulations [J]. Macromolecules, 2013, 46(13): 5279-5289.
[16]	Lavine M S, Waheed N, Rutledge G C. Molecular dynamics simulation of orientation and crystallization of polyethylene during uniaxial extension [J]. Polymer, 2003, 44(5): 1771-1779.
[17]	Kim J M, Locker R, Rutledge G C. Plastic deformation of semicrystalline polyethylene under extension, compression, and shear using molecular dynamics simulation [J]. Macromolecules, 2014, 47(7): 2515-2528.
[18]	Makke A, Lame O, Perez M, Barrat J L. Influence of tie and loop molecules on the mechanical properties of lamellar block copolymers [J]. Macromolecules, 2012, 45(20): 8445-8452.
[19]	Makke A, Lame O, Perez M, Barrat J L. Nanoscale buckling in lamellar block copolymers: a molecular dynamics simulation approach [J]. Macromolecules, 2013, 46(19): 7853-7864.
[20]	Makke A, Perez M, Lame O, Barrat J L. Nanoscale buckling deformation in layered copolymer materials [J]. Proceedings of the National Academy of Sciences, 2012, 109(3): 680-685.
[21]	Ge T, Pierce F, Perahia D, Grest G S, Robbins M O. Molecular dynamics simulations of polymer welding: strength from interfacial entanglements [J]. Physical Review Letters, 2013, 110(9): 098301.
[22]	Ge T, Grest G S, Robbins M O. Structure and strength at immiscible polymer interfaces [J]. ACS Macro Letters, 2013, 2(10): 882-886.
[23]	Liu J, Zhang L, Cao D, Wang W. Static, rheological and mechanical properties of polymer nanocomposites studied by computer modeling and simulation [J]. Physical Chemistry Chemical Physics, 2009, 11(48): 11365-11384.
[24]	Gao Y, Liu J, Shen J, Zhang L, Guo Z, Cao D. Uniaxial deformation of nanorod filled polymer nanocomposites: a coarse-grained molecular dynamics simulation [J]. Physical Chemistry Chemical Physics, 2014, 16(30): 16039-16048.
[25]	Liu J, Wu S, Zhang L, Wang W, Cao D. Molecular dynamics simulation for insight into microscopic mechanism of polymer reinforcement [J]. Physical Chemistry Chemical Physics, 2011, 13(2): 518-529.
[26]	Hrennikoff A. Solution of problems of elasticity by the framework method [J]. Journal of Applied Mechanics, 1941, 8(4): 169-175.
[27]	Zhao G, Khalili N. A lattice spring model for coupled fluid flow and deformation problems in geomechanics [J]. Rock Mechanics and Rock Engineering, 2012, 45(5): 781-799.
[28]	Hahn M, Wallmersperger T, Kröplin B H. Discrete element representation of continua: proof of concept and determination of the material parameters [J]. Computational Materials Science, 2010, 50(2): 391-402.
[29]	Zhao X, Deng S, Huang Y, Liu H, Hu Y. Simulation of morphologies and mechanical properties of A/B polymer blend film [J]. Chinese Journal of Chemical Engineering, 2011, 19(4): 549-557.
[30]	Buxton G A, Balazs A C. Micromechanical simulation of the deformation and fracture of polymer blends [J]. Macromolecules, 2005, 38(2): 488-500.
[31]	Deng S, Zhao X, Huang Y, Han X, Liu H, Hu Y. Deformation and fracture of polystyrene/polypropylene blends: a simulation study [J]. Polymer, 2011, 52(24): 5681-5694.
[32]	Buxton G, Balazs A. Modeling the dynamic fracture of polymer blends processed under shear [J]. Physical Review B, 2004, 69(5): 054101.
[33]	Gao C, Zhang S, Li X, Zhu S, Jiang Z. Synthesis of poly (ether ether ketone)-block-polyimide copolymer and its compatibilization for poly (ether ether ketone)/thermoplastic polyimide blends [J]. Polymer, 2014, 55(1): 119-125.
[34]	Deng Shengwei(邓声威), Han Xia(韩霞), Huang Yongmin(黄永民), Xu Shouhong(徐首红), Liu Honglai(刘洪来), Lin Shaoliang(林绍梁). Sequential mesoscale approach for determining the effects of the addition of a block copolymer compatibilizer on the mechanical properties of polymer blends [J]. Acta Physico-Chimica Sinica(物理化学学报), 2014, 30(12): 2241-2248.
[35]	Bates F S, Hillmyer M A, Lodge T P, Bates C M, Delaney K T, Fredrickson G H. Multiblock polymers: panacea or Pandora's box[J]. Science, 2012, 336(6080): 434-440.
[36]	Sun J, Teran A A, Liao X, Balsara N P, Zuckermann R N. Crystallization in sequence-defined peptoid diblock copolymers induced by microphase separation [J]. Journal of the American Chemical Society, 2014, 136(5): 2070-2077.
[37]	Srichan S, Kayunkid N, Oswald L, Lotz B, Lutz J F. Synthesis and characterization of sequence-controlled semicrystalline comb copolymers: influence of primary structure on materials properties [J]. Macromolecules, 2014, 47(5): 1570-1577.
[38]	Touris A, Lee S, Hillmyer M A, Bates F S. Synthesis of tri-and multiblock polymers with asymmetric poly (ethylene oxide) end blocks [J]. ACS Macro Letters, 2012, 1(6): 768-771.
[39]	Mahanthappa M K, Hillmyer M A, Bates F S. Mechanical consequences of molecular composition on failure in polyolefin composites containing glassy, elastomeric, and semicrystalline components [J]. Macromolecules, 2008, 41(4): 1341-1351.
[40]	Xie N, Liu M, Deng H, Li W, Qiu F, Shi A C. Macromolecular metallurgy of binary mesocrystals via designed multiblock terpolymers [J]. Journal of the American Chemical Society, 2014, 136(8): 2974-2977.
[41]	Grieshaber S E, Paik B A, Bai S, Kiick K L, Jia X. Nanoparticle formation from hybrid, multiblock copolymers of poly (acrylic acid) and a VPGVG peptide [J]. Soft Matter, 2013, 9(5): 1589-1599.
[42]	Ahmed E, Morton S W, Hammond P T, Swager T M. Fluorescent multiblock π‐conjugated polymer nanoparticles for in vivo tumor targeting [J]. Advanced Materials, 2013, 25(32): 4504-4510.
[43]	Mansour A S, Lodge T P, Bates F S. Mechanical properties of glass continuous poly(cyclohexylethylene) block copolymers [J]. Journal of Polymer Science (Part B): Polymer Physics, 2012, 50(10): 706-717.
[44]	Phatak A, Lim L S, Reaves C K, Bates F S. Toughness of glassy-semicrystalline multiblock copolymers [J]. Macromolecules, 2006, 39(18): 6221-6228.
[45]	Deng S, Huang Y, Lian C, Xu S, Liu H, Lin S. Micromechanical simulation of molecular architecture and orientation effect on deformation and fracture of multiblock copolymers [J]. Polymer, 2014, 55(18): 4776-4785.
[46]	He F, Lau S, Chan H L, Fan J. High dielectric permittivity and low percolation threshold in nanocomposites based on poly (vinylidene fluoride) and exfoliated graphite nanoplates [J]. Advanced Materials, 2009, 21(6): 710-715.
[47]	Buxton G, Balazs A. Simulating the morphology and mechanical properties of filled diblock copolymers [J]. Physical Review E, 2003, 67(3): 031802.
[48]	Buxton G A, Balazs A C. Lattice spring model of filled polymers and nanocomposites [J]. The Journal of Chemical Physics, 2002, 117(16): 7649-7658.
[49]	Deng S, Huang Y, Xu S, Lin S, Liu H, Hu Y. Mechanical properties of high-performance elastomeric nanocomposites: a sequential mesoscale simulation approach [J]. RSC Advances, 2014, 4(108): 63586-63595.