Abstract
A molecular level study has been made on enhanced mechanical and tribological properties of graphene-reinforced styrene butadiene rubber (SBR) composites using molecular dynamics simulation technique. Constant strain method is applied to calculate the mechanical properties of developed structures. Two molecular level layer model one with SBR and another with graphene-reinforced SBR composites were developed, and shear loading was applied on the top and bottom Fe layers to study tribological properties, i.e., abrasion rate, and friction coefficient. The Young’s and shear modulus of composites with different graphene oxide volume fractions have been developed and studied. The 5 vol% addition of graphene into SBR matrix shows a significant increase in Young’s and shear modulus and hardness. By incorporation of the GO, 48 and 56% decrease in friction coefficient and abrasion rates of SBR polymer was observed, respectively. About 15% reduction in the RDF values of GO/SBR composites was obtained. The interaction energy between graphene oxide sheet and SBR matrix during the shear process has been obtained and discussed.
Similar content being viewed by others
References
Rosen SL, Brazel CS (2012) Fundamental principles of polymeric materials. Wiley, Hoboken, p 126
Ward IM, Sweeney J (2004) An introduction to the mechanical properties of solid polymers. Wiley, Chichester, p 302
Zhang MQ, Rong MZ, Yu SL, Wetzel B, Friedrich K (2002) Improvement of tribological performance of epoxy by the addition of irradiation grafted nano-inorganic particles. Macromol Mater Eng 287(2):111–115
Pan B, Zhang S, Li W, Zhao J, Liu J, Zhang Y, Zhang Y (2012) Tribological and mechanical investigation of MC nylon reinforced by modified graphene oxide. Wear 294:395–401
Wang J, Gu M, Songhao B, Ge S (2003) Investigation of the influence of MoS 2 filler on the tribological properties of carbon fiber reinforced nylon 1010 composites. Wear 255(1):774–779
Xue Y, Wu W, Jacobs O, Schädel B (2006) Tribological behaviour of UHMWPE/HDPE blends reinforced with multi-wall carbon nanotubes. Polym Test 25(2):221–229
Wu J, Cheng XH (2006) The tribological properties of Kevlar pulp reinforced epoxy composites under dry sliding and water lubricated condition. Wear 261(11):1293–1297
El-Tayeb NSM (2008) A study on the potential of sugarcane fibers/polyester composite for tribological applications. Wear 265(1):223–235
Novoselov KS, Geim AK, Morozov SV, Jiang D, Zhang Y, Dubonos SV, Grigorieva IV, Firsov AA (2004) Electric field effect in atomically thin carbon films. Science 306(5696):666–669
Papageorgiou DG, Kinloch IA, Young RJ (2017) Mechanical properties of graphene and graphene-based nanocomposites. Prog Mater Sci 90:75–127
Potts JR, Dreyer DR, Bielawski CW, Ruoff RS (2011) Graphene-based polymer nanocomposites. Polymer 52(1):5–25
Papageorgiou DG, Kinloch IA, Young RJ (2015) Graphene/elastomer nanocomposites. Carbon 95:460–484
Shokrieh MM, Hosseinkhani MR, Naimi-Jamal MR, Tourani H (2013) Nanoindentation and nanoscratch investigations on graphene-based nanocomposites. Polym Test 32(1):45–51
Belmonte M, Ramírez C, González-Julián J, Schneider J, Miranzo P, Osendi MI (2013) The beneficial effect of graphene nanofillers on the tribological performance of ceramics. Carbon 61:431–435
Penkov O, Kim HJ, Kim HJ, Kim DE (2014) Tribology of graphene: a review. Int J Precis Eng Manuf 15(3):577–585
Lightcap IV, Kamat PV (2012) Graphitic design: prospects of graphene-based nanocomposites for solar energy conversion, storage, and sensing. Acc Chem Res 46(10):2235–2243
Vashist SK, Luong JH (2015) Recent advances in electrochemical biosensing schemes using graphene and graphene-based nanocomposites. Carbon 84:519–550
Zhang N, Zhang Y, Xu YJ (2012) Recent progress on graphene-based photocatalysts: current status and future perspectives. Nanoscale 4(19):5792–5813
Shi X, Gong H, Li Y, Wang C, Cheng L, Liu Z (2013) Graphene-based magnetic plasmonic nanocomposite for dual bioimaging and photothermal therapy. Biomaterials 34(20):4786–4793
Mishra AK, Ramaprabhu S (2011) Functionalized graphene-based nanocomposites for supercapacitor application. J Phys Chem C 115(29):14006–14013
Chang H, Wu H (2013) Graphene-based nanocomposites: preparation, functionalization, and energy and environmental applications. Energy Environ Sci 6(12):3483–3507
Mahmood N, Zhang C, Yin H, Hou Y (2014) Graphene-based nanocomposites for energy storage and conversion in lithium batteries, supercapacitors and fuel cells. J Mater Chem A 2(1):15–32
Das B, Prasad KE, Ramamurty U, Rao CNR (2009) Nano-indentation studies on polymer matrix composites reinforced by few-layer graphene. Nanotechnology 20(12):125705
Lv S, Ma Y, Qiu C, Sun T, Liu J, Zhou Q (2013) Effect of graphene oxide nanosheets of microstructure and mechanical properties of cement composites. Constr Build Mater 49:121–127
Siochi EJ (2014) Graphene in the sky and beyond. Nat Nanotechnol 9(10):745–747
Tai Z, Chen Y, An Y, Yan X, Xue Q (2012) Tribological behavior of UHMWPE reinforced with graphene oxide nanosheets. Tribol Lett 46(1):55–63
Mo M, Zhao W, Chen Z, Yu Q, Zeng Z, Wu X, Xue Q (2015) Excellent tribological and anti-corrosion performance of polyurethane composite coatings reinforced with functionalized graphene and graphene oxide nanosheets. RSC Adv 5(70):56486–56497
Shen XJ, Pei XQ, Fu SY, Friedrich K (2013) Significantly modified tribological performance of epoxy nanocomposites at very low graphene oxide content. Polymer 54(3):1234–1242
Mao Y, Wen S, Chen Y, Zhang F, Panine P, Chan TW, Zhang L, Lian Y, Liu L (2013) High performance graphene oxide based rubber composites. Scientific reports, 3
Liu J, Shen J, Zheng Z, Wu Y, Zhang L (2015) Revealing the toughening mechanism of graphene–polymer nanocomposite through molecular dynamics simulation. Nanotechnology 26(29):291003
Lin F, Xiang Y, Shen HS (2017) Temperature dependent mechanical properties of graphene reinforced polymer nanocomposites—A molecular dynamics simulation. Compos B Eng 111:261–269
Li Y, Wang S, Wang Q (2017) A molecular dynamics simulation study on enhancement of mechanical and tribological properties of polymer composites by introduction of graphene. Carbon 111:538–545
Li Y, Wang S, Wang Q (2017) Enhancement of tribological properties of polymer composites reinforced by functionalized graphene. Compos B Eng 120:83–91
Rigby D, Sun H, Eichinger BE (1997) Computer simulations of poly (ethylene oxide): force field, pvt diagram and cyclization behaviour. Polym Int 44(3):311–330
Sharma S, Chandra R, Kumar P, Kumar N (2015) Molecular dynamics simulation of polymer/carbon nanotube composites. Acta Mech Solida Sin 28:409–419
Han Y, Elliott J (2007) Molecular dynamics simulations of the elastic properties of polymer/carbon nanotube composites. Comput Mater Sci 39(2):315–323
Chawla R, Sharma S (2017) Molecular dynamics simulation of carbon nanotube pull-out from polyethylene matrix. Compos Sci Technol 144:169–177
Sharma S, Chandra R, Kumar P, Kumar N (2015) Thermo-mechanical characterization of multi-walled carbon nanotube reinforced polycarbonate composites: a molecular dynamics approach. CR Mec 343(5):371–396
Polyak BT (1969) The conjugate gradient method in extremal problems. USSR Comput Math Math Phys 9(4):94–112
Andersen HC (1980) Molecular dynamics simulations at constant pressure and/or temperature. J Chem Phys 72(4):2384–2393
Berendsen HJ, Postma JV, van Gunsteren WF, DiNola ARHJ, Haak JR (1984) Molecular dynamics with coupling to an external bath. J Chem Phys 81(8):3684–3690
Ewald PP (1921) Die Berechnung optischer und elektrostatischer Gitterpotentiale. Ann Phys 369(3):253–287
Yin B, Wang J, Jia H, He J, Zhang X, Xu Z (2016) Enhanced mechanical properties and thermal conductivity of styrene–butadiene rubber reinforced with polyvinylpyrrolidone-modified graphene oxide. J Mater Sci 51(12):5724–5737
Qiu J, Wang S (2011) Enhancing polymer performance through graphene sheets. J Appl Polym Sci 119(6):3670–3674
Lv C, Xue Q, Xia D, Ma M, Xie J, Chen H (2010) Effect of chemisorption on the interfacial bonding characteristics of graphene–polymer composites. J Phys Chem C 114(14):6588–6594
Sadhu S, Bhowmick AK (2004) Preparation and properties of nanocomposites based on acrylonitrile–butadiene rubber, styrene–butadiene rubber, and polybutadiene rubber. J Polym Sci B 42(9):1573–1585
Voight W (1928) Lehrbuch der Kristallphysik. Teubner, Leipzig, p 128
Reuss A (1929) Berechnung der fließgrenze von mischkristallen auf grund der plastizitätsbedingung für einkristalle. ZAMM-J Appl Math Mech 9(1):49–58
Hill R (1952) The elastic behaviour of a crystalline aggregate. Proc Phys Soc Lond Sect A 65(5):349
Lin Q, Qu L, Lü Q, Fang C (2013) Preparation and properties of graphene oxide nanosheets/cyanate ester resin composites. Polym Test 32(2):330–337
Cho M (2008) The Flexural and Tribological behavior of multi-walled carbon nanotube–reinforced polyphenylene sulfide composites. Mater Trans 49(12):2801–2807
Lau KT, Shi SQ, Zhou LM, Cheng HM (2003) Micro-hardness and flexural properties of randomly-oriented carbon nanotube composites. J Compos Mater 37(4):365–376
Kanagaraj S, Varanda FR, Zhil’tsova TV, Oliveira MS, Simões JA (2007) Mechanical properties of high density polyethylene/carbon nanotube composites. Compos Sci Technol 67(15):3071–3077
Stachowiak G, Batchelor AW (2013) Engineering tribology. Butterworth-Heinemann, Oxford
Koch N, Kahn A, Ghijsen J, Pireaux JJ, Schwartz J, Johnson RL, Elschner A (2003) Conjugated organic molecules on metal versus polymer electrodes: demonstration of a key energy level alignment mechanism. Appl Phys Lett 82(1):70–72
Acknowledgements
Raj Chawla thanks Mr. Yunlong Li, Department of Architectural and Civil Engineering, City University of Hong Kong, China, for helpful discussion during the calculation of tribological properties. Computation facility for running MD simulations was provided by Department of Mechanical Engineering, Lovely Professional University. Computation facility for revision of the manuscript was provided by NIT Jalandhar.
Author information
Authors and Affiliations
Contributions
Author contributions
Raj Chawla conducted the molecular simulation and theoretical analysis and prepared the manuscript. Dr. Sumit Sharma supervised the whole work and contributed to the manuscript.
Corresponding author
Ethics declarations
Conflict of interest
All the authors have read and approved the manuscript being submitted.
Rights and permissions
About this article
Cite this article
Chawla, R., Sharma, S. A molecular dynamics study on efficient nanocomposite formation of styrene–butadiene rubber by incorporation of graphene. Graphene Technol 3, 25–33 (2018). https://doi.org/10.1007/s41127-018-0018-9
Received:
Revised:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s41127-018-0018-9