Journal ArticleDOI
Experimental and Computational Studies to Analyze the Effect of h-BN Nanosheets on Mechanical Behavior of h-BN/Polyethylene Nanocomposites
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In this paper, experimental and classical mechanics-based approaches have been used to study the reinforcing capabilities of hexagonal boron nitride (h-BN) nanosheets for polyethylene (PE)-based nanocomposites.Abstract:
In this article, experimental and classical mechanics-based approaches have been used to study the reinforcing capabilities of hexagonal boron nitride (h-BN) nanosheets for polyethylene (PE)-based nanocomposites. Experiments were performed with h-BN nanoflakes and high-density polyethylene-based nanocomposites. Experimental results reported 27.0 and 64.1% improvement in tensile strength and Young’s modulus for 5 wt % h-BN loading in PE, respectively. Experimental analysis helps in developing a micro- and macrolevel understanding of the mechanical behavior of BN/PE nanocomposites, whereas the strength of these nanocomposites is governed by interfacial properties. Interfacial properties can be easily captured using atomistic simulations such as molecular dynamics. Molecular dynamics-based atomistic models were developed to study the effect of aspect ratio, weight fraction, morphology, distribution of h-BN nanosheets, and strain rate loading on mechanical properties of the nanocomposite. A reactive force fie...read more
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Effect of coir fiber and inorganic filler hybridization on Innegra fiber-reinforced epoxy polymer composites: physical and mechanical properties
TL;DR: In this paper, the results of different fillers in terms of the physical, mechanical, and thermal characteristics of epoxy polymers were compared with those of pure epoxy polymer.
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Molecular modeling of 2D graphene grain boundaries: Mechanical and fracture aspects
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Molecular modeling of 2D graphene grain boundaries: Mechanical and fracture aspects
TL;DR: In this paper , the authors provide an updated outline of the molecular and material science aspects prevailing in graphene due to this crystalline defect, and provide an alternative to the costly and time-consuming experimental section.
Book ChapterDOI
PVA-based blends and composites
Akarsh Verma,Naman Jain,K.Dhana Singh,Vinay Singh,Sanjay Mavinkere Rangappa,Suchart Siengchin +5 more
TL;DR: In this article , the history and chemistry of polyvinyl alcohol (PVA) are reported. And various trends in the mechanical properties and configuration modifications of PVA-based composites are also discussed.
References
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Journal ArticleDOI
ReaxFF: A Reactive Force Field for Hydrocarbons
TL;DR: In this paper, a force field for large-scale reactive chemical systems (1000s of atoms) is proposed. But the force field does not have Coulomb and Morse potentials to describe nonbond interactions between all atoms.
Journal ArticleDOI
Functionalized graphene sheets for polymer nanocomposites
T. Ramanathan,Ahmed Abdala,Ahmed Abdala,Sasha Stankovich,Dmitriy A. Dikin,Margarita Herrera-Alonso,Richard D. Piner,Richard D. Piner,Douglas H. Adamson,Hannes C. Schniepp,Xinqi Chen,Rodney S. Ruoff,Rodney S. Ruoff,SonBinh T. Nguyen,Ilhan A. Aksay,Robert K. Prud'homme,L. C. Brinson +16 more
TL;DR: Modulus, ultimate strength and thermal stability follow a similar trend, with values for functionalized graphene sheet- poly(methyl methacrylate) rivaling those for single-walled carbon nanotube-poly(methyl methamphetamine) composites.
Journal ArticleDOI
The ReaxFF reactive force-field: development, applications and future directions
Thomas P. Senftle,Sungwook Hong,Mahbubul Islam,Sudhir B. Kylasa,Y. X. Zheng,Yun Kyung Shin,Chad E. Junkermeier,Roman Engel-Herbert,Michael J. Janik,Hasan Metin Aktulga,Toon Verstraelen,Ananth Grama,Adri C. T. van Duin +12 more
TL;DR: The reactive force field (ReaxFF) interatomic potential is a powerful computational tool for exploring, developing and optimizing material properties as mentioned in this paper, but it is often too computationally intense for simulations that consider the full dynamic evolution of a system.
Journal ArticleDOI
Hunting for Monolayer Boron Nitride: Optical and Raman Signatures
Roman V. Gorbachev,Ibtsam Riaz,Rahul R. Nair,Rashid Jalil,L. Britnell,Branson D. Belle,Ernie W. Hill,Kostya S. Novoselov,Kenji Watanabe,Takashi Taniguchi,Andre K. Geim,Peter Blake +11 more
TL;DR: The identification of single- and few- layer boron nitride is described, its optical contrast is much smaller than that of graphene but even monolayers are discernable by optimizing viewing conditions.
Journal ArticleDOI
ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide Systems
Adri C. T. van Duin,Alejandro Strachan,Shannon Stewman,Qingsong Zhang,Xin Xu,William A. Goddard +5 more
TL;DR: In this paper, the ReaxFFSiO, reactive force field was developed to predict the structures, properties, and chemistry of materials involving silicon and silicon oxides; interfaces between these materials; and hydrolysis of such systems, and the parameters for this force field were obtained from fitting to the results of quantum chemical (QC) calculations on the structures and energy barriers for a number of silicon oxide clusters.
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