Abstract
Interfacial shear strength of the h-BN/polyethylene (PE) nanocomposites has predicted using the molecular dynamics approach. The reaction force field (Reaxff) and L-J potential are used for interatomic integration and non-bonded interaction, respectively. The above force field potentials were validated with the previous literature, and the various interfacial shear strengths are predicted for a rectangular, triangular and stacked combination of h-BN nanosheet (BNNS). It was observed from the simulation that interfacial interaction between rectangular BNNS and polyethylene is much stronger than that of triangular BNNS and polyethylene (PE). Interfacial shear strength of the triangular and rectangular BNNSs is 310.65 MPa and 348.58 MPa, respectively. Further, the authors have also attempted to investigate the interfacial interaction of the stacked combination of the rectangular h-BN/PE system. It was observed that interfacial shear strength of the stacked rectangular h-BN/PE system is lower than that of a single rectangular h-BN/PE system. These outcomes will further help in the future for develo** nanocomposites with stronger interfacial.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Similar content being viewed by others
References
Sharma SS, Sharma BB, Parashar A (2019) Defect formation dynamics in dry and water submerged graphene nanosheets. Mater Res Express 6:075063
Sharma BB, Parashar A (2019) Atomistic simulations to study the effect of water molecules on the mechanical behavior of functionalized and non-functionalized boron nitride nanosheets. Comput Mater Sci 169:109092
Sharma SS, Sharma BB, Parashar A (2019) Mechanical and fracture behavior of water submerged graphene. J Appl Phys 125:215107
Sharma BB, Parashar A (2020) Review on thermo-mechanical properties of bi-crystalline and polycrystalline 2D nanomaterials. Crit Rev Solid State Mater Sci 45:134–170
Kumar R, Parashar A (2018) Effect of geometrical defects and functionalization on the interfacial strength of h-BN/polyethylene based nanocomposite. Polymer 146:82–90
Chaurasia A, Verma A, Parashar A, Mulik RS (2019) Experimental and Computational Studies to Analyze the Effect of h-BN Nanosheets on Mechanical Behavior of h-BN/Polyethylene Nanocomposites. J Phys Chem C 123:20059–20070
Yu C, Zhang J, Tian W, Fan X, Yao Y (2018) Polymer composites based on hexagonal boron nitride and their application in thermally conductive composites. RSC Adv 8(39):21948–21967
Nasrabadi AT, Foroutan M (2010) Interactions between polymers and single-walled boron nitride nanotubes: a molecular dynamics simulation approach. J Phys Chem B 114(47):15429–15436
Yuan Z, Lu Z, Yang Z, Sun J, **e F (2016) A criterion for the normal properties of graphene/polymer interface. Comput Mater Sci 120:13–20
Zaminpayma E (2014) Molecular dynamics simulation of mechanical properties and interaction energy of polythiophene/polyethylene/poly(p-phenylenevinylene) and CNTs composites. Polym Compos 35(11):2261–2268
Verma PK, Sharma BB, Chaurasia A, Parashar A (2019) Inter-granular fracture toughness of bi-crystalline graphene nanosheets. Diam Relat Mater 102:107667
Li C, Browning AR, Christensen S, Strachan A (2012) Atomistic simulations on multilayer graphene reinforced epoxy composites. Compos Part a Appl Sci Manuf 43(8):1293–1300
Liu F, Hu N, Ning H, Liu Y, Li Y, Wu L (2015) Molecular dynamics simulation on interfacial mechanical properties of polymer nanocomposites with wrinkled graphene. Comput Mater Sci 108:160–167
Hadden CM, Klimek-Mcdonald DR, Pineda EJ, King JA, Reichanadter AM, Miskioglu I, Gowtham S, Odegard GM (2015) Mechanical properties of graphene nanoplatelet/carbon fiber/epoxy hybrid composites: Multiscale modeling and experiments. Carbon N. Y. 95:100–112
Meng J, Tajaddod N, Cranford SW, Minus ML (2015) Polyethylene-assisted exfoliation of hexagonal boron nitride in composite fibers: a combined experimental and computational study. Macromol Chem Phys 216(8):847–855
Sharma BB, Parashar A (2020) Fracture behaviour of pristine and defective form of water submerged h-BN nanosheets. J Phys D: Appl Phys 54:035306
Van Duin ACT, Dasgupta S, Lorant F, Goddard WA (2001) ReaxFF: A reactive force field for hydrocarbons. J Phys Chem A 105(41):9396–9409
Chaurasia A, Parashar A, Mulik RS (2020) Effect of hexagonal boron nitride nanoplatelet on crystal nucleation, mechanical behavior, and thermal stability of high‐density polyethylene‐based nanocomposites. Macromol Mater Eng 305:2000248
Senftle TP, Hong S, Islam MM, Kylasa SB, Zheng Y, Shin YK, Junkermeier C, Engel-Herbert R, Janik MJ, Aktulga HM, Verstraelen T, Grama A, Van Duin ACT (2015) The ReaxFF reactive force-field: Development, applications and future directions . npj Comput Mater 2(November):2016
Sharma BB, Parashar A (2020) Mechanical strength of a nanoporous bicrystalline h-BN nanomembrane in a water submerged state. Phys Chem Chem Phys 22:20453–20465
Plimpton S (1995) Fast parallel algorithms for short-range molecular dynamics. J Comput Phys 117(1):1–19
Kumar R, Mertiny P, Parashar A (2016) Effects of different hydrogenation regimes on mechanical properties of h-BN: a reactive force field study. J Phys Chem C 120(38):21932–21938
Han SS, Kang JK, Lee HM, Van Duin ACT, Goddard WA (2005) Theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. II. Collision, storage, and adsorption. J Chem Phys 123(11)
Ahadi Z, Shadman M, Yeganegi S, Asgari F (2012) Hydrogen adsorption capacities of multi-walled boron nitride nanotubes and nanotube arrays: A grand canonical Monte Carlo study. J Mol Model 18(7):2981–2991
Liao L, Huang C, Meng C (2018) Study on mechanical properties of polyethylene with chain branching in atomic scale by molecular dynamics simulation. Mol Simul 44(12):1016–1024
Sharma BB, Parashar A (2019) Atomistic simulations to study the effect of grain boundaries and hydrogen functionalization on the fracture toughness of bi-crystalline h-BN nanosheets. Phys Chem Chem Phys 21:13116–13125
Sharma BB, Parashar A (2020) Mechanical and fracture behaviour of hydroxyl functionalized h-BN nanosheets. J Mater Sci 55:3228–3242
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2021 The Author(s), under exclusive license to Springer Nature Singapore Pte Ltd.
About this paper
Cite this paper
Chaurasia, A., Parashar, A., Mulik, R.S. (2021). Evaluation of Interfacial Shear Strength of h-BN/PE Nanocomposites Using Molecular Dynamics. In: Rakesh, P.K., Sharma, A.K., Singh, I. (eds) Advances in Engineering Design . Lecture Notes in Mechanical Engineering. Springer, Singapore. https://doi.org/10.1007/978-981-33-4018-3_10
Download citation
DOI: https://doi.org/10.1007/978-981-33-4018-3_10
Published:
Publisher Name: Springer, Singapore
Print ISBN: 978-981-33-4017-6
Online ISBN: 978-981-33-4018-3
eBook Packages: EngineeringEngineering (R0)