Tuning the Mechanical and Adhesion Properties of Carbon Nanotubes Using Aligned Cellulose Wrap (Cellulose Nanotube): A Molecular Dynamics Study

Improving the adhesion properties of carbon nanotubes (CNTs) at the molecular scale can significantly enhance dispersion of CNT fibers in polymer matrix and unleash the dormant extraordinary mechanical properties of CNTs in CNT-polymer nanocomposites. Inspired by the outstanding adhesion, dispersion, mechanical, and surface functionalization properties of crystalline nanocellulose (CNC), this paper studies the mechanical and adhesion properties of CNT wrapped by aligned cellulose chains around CNT using molecular dynamic simulations. The strength, elastic modulus, and toughness of CNT-cellulose fiber for different cellulose contents are obtained from tensile and compression tests. Additionally, the effect of adding cellulose on the surface energy, interfacial shear modulus, and strength is evaluated. The result shows that even adding a single layer cellulose wrap (≈55% content) significantly decreases the mechanical properties, however, it also dramatically enhances the adhesion energy, interfacial shear strength, and modulus. Adding more cellulose layers, subsequently, deceases and increases mechanical properties and adhesion properties, respectively. In addition, analysis of nanopapers of pristine CNT, pristine CNC, and CNT-wrapped cellulose reveals that CNT-wrapped cellulose nanopapers are strong, stiff, and tough, while for CNT and CNC either strength or toughness is compromised. This research shows that cellulose wraps provide CNT fibers with tunable mechanical properties and adhesion energy that could yield strong and tough materials due to the excellent mechanical properties of CNT and active surface and hydrogen bonding of cellulose.

[1]  M. Shishehbor,et al.  Impact of the coarse aggregate shape parameters on compaction characteristics of asphalt mixtures , 2020 .

[2]  M. Ramezani,et al.  Understanding the adhesion properties of carbon nanotube, asphalt binder, and mineral aggregates at the nanoscale: a molecular dynamics study , 2020, Petroleum Science and Technology.

[3]  Dagang Li,et al.  Multifunctional Wet-Spun Filaments Through Robust Nanocellulose Networks Wrapping to Single-Walled Carbon Nanotubes. , 2019, ACS applied materials & interfaces.

[4]  Li Li,et al.  Importance of Interface in the Coarse-Grained Model of CNT /Epoxy Nanocomposites , 2019, Nanomaterials.

[5]  P. Zavattieri,et al.  Analysis of bioinspired non-interlocking geometrically patterned interfaces under predominant mode I loading. , 2019, Journal of the mechanical behavior of biomedical materials.

[6]  Frances Y. Su,et al.  Multiscale Toughening Mechanisms in Biological Materials and Bioinspired Designs , 2019, Advanced materials.

[7]  Q. Meng,et al.  Mechanics of Strong and Tough Cellulose Nanopaper , 2019, Applied Mechanics Reviews.

[8]  F. Barthelat,et al.  Impact-resistant nacre-like transparent materials , 2019, Science.

[9]  M. Hubbe,et al.  Flexible and Pressure-Responsive Sensors from Cellulose Fibers Coated with Multiwalled Carbon Nanotubes , 2019, ACS Applied Electronic Materials.

[10]  M. Ramezani,et al.  Mechanical Properties of Cellulose Nanocrystal (CNC) Bundles: Coarse-Grained Molecular Dynamic Simulation , 2019, Journal of Composites Science.

[11]  M. Shishehbor,et al.  A two-step multiscale model to predict early age strength development of cementitious composites considering competing fracture mechanisms , 2019, Construction and Building Materials.

[12]  M. Shishehbor,et al.  Effects of interface properties on the mechanical properties of bio-inspired cellulose nanocrystal (CNC)-based materials , 2019, Journal of the Mechanics and Physics of Solids.

[13]  M. Shishehbor,et al.  Molecular investigations on the interactions of graphene, crude oil fractions and mineral aggregates at low, medium and high temperatures , 2019, Petroleum Science and Technology.

[14]  M. Shishehbor,et al.  Evaluating the adhesion properties of crude oil fractions on mineral aggregates at different temperatures through reactive molecular dynamics , 2018, Petroleum Science and Technology.

[15]  Jacob R. Gissinger,et al.  Molecular engineering of interphases in polymer/carbon nanotube composites to reach the limits of mechanical performance , 2018, Composites Science and Technology.

[16]  T. Yui,et al.  Molecular dynamics simulations of theoretical cellulose nanotube models. , 2018, Carbohydrate polymers.

[17]  W. Luo,et al.  Highly Conductive, Light Weight, Robust, Corrosion‐Resistant, Scalable, All‐Fiber Based Current Collectors for Aqueous Acidic Batteries , 2018 .

[18]  M. Shishehbor,et al.  A continuum-based structural modeling approach for cellulose nanocrystals (CNCs) , 2018 .

[19]  Satish Kumar,et al.  Stress transfer in nanocomposites enabled by poly(methyl methacrylate) wrapping of carbon nanotubes , 2017 .

[20]  Kun Fu,et al.  Cellulose‐Nanofiber‐Enabled 3D Printing of a Carbon‐Nanotube Microfiber Network , 2017 .

[21]  Lik-ho Tam,et al.  Molecular Mechanics of the Moisture Effect on Epoxy/Carbon Nanotube Nanocomposites , 2017, Nanomaterials.

[22]  M. Shishehbor,et al.  Mechanics of Crystalline Nano Cellulose Nanofilm , 2017 .

[23]  N. Hiremath,et al.  Recent Developments in Carbon Fibers and Carbon Nanotube-Based Fibers: A Review , 2017 .

[24]  S. Mallakpour,et al.  Surface functionalization of carbon nanotubes: fabrication and applications , 2016 .

[25]  Luqi Liu,et al.  Effective enhancement of the mechanical properties of macroscopic single-walled carbon nanotube fibers by pressure treatment , 2016 .

[26]  M. Shishehbor,et al.  Coarse Graining of Crystalline Cellulose , 2016 .

[27]  Gregory T. Schueneman,et al.  Overview of Cellulose Nanomaterials, Their Capabilities and Applications , 2016 .

[28]  A. Khoei,et al.  Mechanical properties of graphene oxide: A molecular dynamics study , 2016 .

[29]  N. Pugno,et al.  Critical length scales and strain localization govern the mechanical performance of multi-layer graphene assemblies. , 2016, Nanoscale.

[30]  M. Foroutan,et al.  Recent developments concerning the dispersion of carbon nanotubes in surfactant/polymer systems by MD simulation , 2016, Journal of Nanostructure in Chemistry.

[31]  T. Gries,et al.  Novel Carbon Nanotube/Cellulose Composite Fibers As Multifunctional Materials. , 2015, ACS applied materials & interfaces.

[32]  Zheng Jia,et al.  Anomalous scaling law of strength and toughness of cellulose nanopaper , 2015, Proceedings of the National Academy of Sciences.

[33]  N. Ning,et al.  Molecular dynamics simulations of orientation induced interfacial enhancement between single walled carbon nanotube and aromatic polymers chains , 2015 .

[34]  S. Keten,et al.  Traction-separation laws and stick-slip shear phenomenon of interfaces between cellulose nanocrystals , 2015 .

[35]  R. Ansari,et al.  Structural and elastic properties and stability characteristics of oxygenated carbon nanotubes under physical adsorption of polymers , 2015 .

[36]  T. Fujigaya,et al.  Non-covalent polymer wrapping of carbon nanotubes and the role of wrapped polymers as functional dispersants , 2015, Science and technology of advanced materials.

[37]  M. Robbins,et al.  AIREBO-M: a reactive model for hydrocarbons at extreme pressures. , 2015, The Journal of chemical physics.

[38]  G. Zhong,et al.  Simultaneous Reinforcement and Toughening of Carbon Nanotube/Cellulose Conductive Nanocomposite Films by Interfacial Hydrogen Bonding , 2015 .

[39]  F. Barthelat Designing nacre-like materials for simultaneous stiffness, strength and toughness: Optimum materials, composition, microstructure and size , 2014 .

[40]  R. Ansari,et al.  Elastic and structural properties and buckling behavior of single-walled carbon nanotubes under chemical adsorption of atomic oxygen and hydroxyl , 2014 .

[41]  Steven W. Cranford,et al.  Nanotube dispersion and polymer conformational confinement in a nanocomposite fiber: a joint computational experimental study. , 2014, The journal of physical chemistry. B.

[42]  Y. Alizadeh,et al.  On the wrapping of poly(phenylacetylene), polystyrene sulfonate and polyvinyl pyrrolidone polymer chains around single-walled carbon nanotubes using molecular dynamics simulations , 2014, Fibers and Polymers.

[43]  A. Martini,et al.  Tensile strength of Iβ crystalline cellulose predicted by molecular dynamics simulation , 2014, Cellulose.

[44]  T. Yui,et al.  Prediction of cellulose nanotube models through density functional theory calculations , 2014, Cellulose.

[45]  M. Buehler,et al.  Tough Composites Inspired by Mineralized Natural Materials: Computation, 3D printing, and Testing , 2013 .

[46]  A. V. Duin,et al.  Reactive Potentials for Advanced Atomistic Simulations , 2013 .

[47]  Akira Isogai,et al.  An ultrastrong nanofibrillar biomaterial: the strength of single cellulose nanofibrils revealed via sonication-induced fragmentation. , 2013, Biomacromolecules.

[48]  M. Naraghi,et al.  Optimal length scales emerging from shear load transfer in natural materials: application to carbon-based nanocomposite design. , 2012, ACS nano.

[49]  H. Shima Buckling of Carbon Nanotubes: A State of the Art Review , 2011, Materials.

[50]  J. Nam,et al.  Graphene/cellulose nanocomposite paper with high electrical and mechanical performances , 2011 .

[51]  Ashlie Martini,et al.  Cellulose nanomaterials review: structure, properties and nanocomposites. , 2011, Chemical Society reviews.

[52]  Dieter Klemm,et al.  Nanocelluloses: a new family of nature-based materials. , 2011, Angewandte Chemie.

[53]  William A Goddard,et al.  Development of a ReaxFF reactive force field for glycine and application to solvent effect and tautomerization. , 2011, The journal of physical chemistry. B.

[54]  M. Pasquinelli,et al.  Molecular dynamics simulations of flexible polymer chains wrapping single-walled carbon nanotubes. , 2010, The journal of physical chemistry. B.

[55]  M. Desjarlais,et al.  First-principles and classical molecular dynamics simulation of shocked polymers , 2010 .

[56]  Yi Cui,et al.  Stretchable, porous, and conductive energy textiles. , 2010, Nano letters.

[57]  Akira Isogai,et al.  Elastic modulus of single cellulose microfibrils from tunicate measured by atomic force microscopy. , 2009, Biomacromolecules.

[58]  A. V. van Duin,et al.  ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation. , 2008, The journal of physical chemistry. A.

[59]  J. Coleman,et al.  Small but strong: A review of the mechanical properties of carbon nanotube–polymer composites , 2006 .

[60]  R. Batra,et al.  Buckling of multiwalled carbon nanotubes under axial compression , 2006 .

[61]  M. Zaiser,et al.  Interactions between polymers and carbon nanotubes: a molecular dynamics study. , 2005, The journal of physical chemistry. B.

[62]  Bin Liu,et al.  Binding energy of parallel carbon nanotubes , 2003 .

[63]  A. V. van Duin,et al.  Shock waves in high-energy materials: the initial chemical events in nitramine RDX. , 2003, Physical review letters.

[64]  Paul Langan,et al.  Crystal structure and hydrogen-bonding system in cellulose Ibeta from synchrotron X-ray and neutron fiber diffraction. , 2002, Journal of the American Chemical Society.

[65]  Donald W. Brenner,et al.  A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons , 2002 .

[66]  A. V. Duin,et al.  ReaxFF: A Reactive Force Field for Hydrocarbons , 2001 .

[67]  Zettl,et al.  Extreme oxygen sensitivity of electronic properties of carbon nanotubes , 2000, Science.

[68]  Charles L. Tucker,et al.  Stiffness Predictions for Unidirectional Short-Fiber Composites: Review and Evaluation , 1999 .

[69]  M. Nardelli,et al.  Brittle and Ductile Behavior in Carbon Nanotubes , 1998 .

[70]  J. Bernholc,et al.  Nanomechanics of carbon tubes: Instabilities beyond linear response. , 1996, Physical review letters.

[71]  Steve Plimpton,et al.  Fast parallel algorithms for short-range molecular dynamics , 1993 .

[72]  R. Rafiee,et al.  On the modeling of carbon nanotubes: A critical review , 2014 .

[73]  Y. Mandel-Gutfreund,et al.  SFmap: a web server for motif analysis and prediction of splicing factor binding sites , 2010, Nucleic Acids Res..