Polyacrylonitrile Interactions with Carbon Nanotubes in Solution: Conformations and Binding as a Function of Solvent, Temperature, and Concentration

Pramanik, Chandrani; Jamil, Tariq; Gissinger, Jacob R.; Guittet, Darice; Arias‐Monje, Pedro J.; Kumar, Satish; Heinz, Hendrik

doi:10.1002/adfm.201905247

Title: Polyacrylonitrile Interactions with Carbon Nanotubes in Solution: Conformations and Binding as a Function of Solvent, Temperature, and Concentration

Authors:

Pramanik, Chandrani ^[1]; Jamil, Tariq ^[2]; Gissinger, Jacob R. ^[1]; Guittet, Darice ^[1]; Arias‐Monje, Pedro J. ^[3]; Kumar, Satish ^[3];

^[1]

Department of Chemical and Biological Engineering University of Colorado at Boulder Boulder CO 80309 USA
Department of Chemical and Biological Engineering University of Colorado at Boulder Boulder CO 80309 USA, Department of Mechanical Engineering NED University of Engineering &, Technology University Road Karachi 75270 Pakistan
School of Materials Science and Engineering Georgia Institute of Technology Atlanta GA 30332 USA

Publication Date:: 2019-10-03

Sponsoring Org.:: USDOE

OSTI Identifier:: 1579989

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Advanced Functional Materials

Additional Journal Information:: Journal Name: Advanced Functional Materials Journal Volume: 29 Journal Issue: 50; Journal ID: ISSN 1616-301X

Publisher:: Wiley Blackwell (John Wiley & Sons)

Country of Publication:: Germany

Language:: English

Citation Formats


                    Pramanik, Chandrani, Jamil, Tariq, Gissinger, Jacob R., Guittet, Darice, Arias‐Monje, Pedro J., Kumar, Satish, and Heinz, Hendrik. Polyacrylonitrile Interactions with Carbon Nanotubes in Solution: Conformations and Binding as a Function of Solvent, Temperature, and Concentration.  Germany: N. p., 2019. 
Web.  doi:10.1002/adfm.201905247.

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                    Pramanik, Chandrani, Jamil, Tariq, Gissinger, Jacob R., Guittet, Darice, Arias‐Monje, Pedro J., Kumar, Satish, & Heinz, Hendrik. Polyacrylonitrile Interactions with Carbon Nanotubes in Solution: Conformations and Binding as a Function of Solvent, Temperature, and Concentration.  Germany.  https://doi.org/10.1002/adfm.201905247

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                    Pramanik, Chandrani, Jamil, Tariq, Gissinger, Jacob R., Guittet, Darice, Arias‐Monje, Pedro J., Kumar, Satish, and Heinz, Hendrik. Thu .  
"Polyacrylonitrile Interactions with Carbon Nanotubes in Solution: Conformations and Binding as a Function of Solvent, Temperature, and Concentration".  Germany.  https://doi.org/10.1002/adfm.201905247.

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@article{osti_1579989,

  title        = {Polyacrylonitrile Interactions with Carbon Nanotubes in Solution: Conformations and Binding as a Function of Solvent, Temperature, and Concentration},

  author       = {Pramanik, Chandrani and Jamil, Tariq and Gissinger, Jacob R. and Guittet, Darice and Arias‐Monje, Pedro J. and Kumar, Satish and Heinz, Hendrik},

  abstractNote = {},

  doi          = {10.1002/adfm.201905247},

  journal      = {Advanced Functional Materials},

  number       = 50,

  volume       = 29,

  place        = {Germany},

  year         = {2019},

  month        = {10}

}

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Pt Nanoparticle Binding on Functionalized Multiwalled Carbon Nanotubes

Journal Article Hull, R ; Li, L ; Xing, Y ; ... - Chem. Mater.

To create new catalyst materials for fuel cell applications, multiwalled carbon nanotubes (CNTs) were functionalized with -C=O, -C-O-C-, -COO-, and -C-OH groups using a sonochemical treatment method under acidic aqueous solution (HNO{sub 3}/H{sub 2}SO{sub 4}) conditions to make them amenable to deposition of highly dispersed, {approx}4 nm diameter Pt nanoparticles. The Pt-CNT interface was probed with X-ray photoelectron spectroscopy (XPS), extended X-ray absorption fine structure spectroscopy (EXAFS), and Raman and attenuated total reflection infrared (ATR-IR) spectroscopies to elucidate the nature of the Pt cluster-CNT surface binding. The degree of disorder of the sp{sup 3}-hybridized C from the CNTs, as measuredmore »« less
https://doi.org/10.1021/cm0518978
Pt Nanoparticle Binding on Functionalized Multiwalled Carbon Nanotubes

Journal Article Hull, Robert V ; Li, Liang ; Xing, Yangchuan ; ... - Chem. Mater.
https://doi.org/10.1021/cm0518978

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Title: Polyacrylonitrile Interactions with Carbon Nanotubes in Solution: Conformations and Binding as a Function of Solvent, Temperature, and Concentration

Citation Formats

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Photoisomerization of Azobenzene Grafted to Layered Silicates: Simulation and Experimental Challenges journal, October 2008

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journal, July 2013

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journal, November 2017

Determination of the Carbon Black Surface Free Energy Components from the Heat of Immersion Measurements
journal, October 1997

Isolation of Pristine Electronics Grade Semiconducting Carbon Nanotubes by Switching the Rigidity of the Wrapping Polymer Backbone on Demand
journal, September 2015

High resolution transmission electron microscopy study on polyacrylonitrile/carbon nanotube based carbon fibers and the effect of structure development on the thermal and electrical conductivities
journal, November 2015

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journal, January 2013

CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data
journal, July 2013

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journal, April 2012

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journal, January 2015

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journal, December 2018

Simulations of inorganic–bioorganic interfaces to discover new materials: insights, comparisons to experiment, challenges, and opportunities
journal, January 2016

Nature of Molecular Interactions of Peptides with Gold, Palladium, and Pd−Au Bimetal Surfaces in Aqueous Solution
journal, July 2009

Correlation between inhomogeneity in polyacrylonitrile spinning dopes and carbon fiber tensile strength
journal, November 2018

Interlayer binding energy of graphite: A mesoscopic determination from deformation
journal, May 2012

Long time atomistic polymer trajectories from coarse grained simulations: bisphenol-A polycarbonate
journal, January 2006

The Cation−π Interaction
journal, August 1997

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
journal, February 2008

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

High impact strength polypropylene containing carbon nanotubes
journal, September 2016

Molecular dynamics simulations of the elastic properties of polymer/carbon nanotube composites
journal, April 2007

Elucidation of Peptide-Directed Palladium Surface Structure for Biologically Tunable Nanocatalysts
journal, May 2015

Solubility parameter-based analysis of polyacrylonitrile solutions in N,N-dimethyl formamide and dimethyl sulfoxide
journal, May 2014

Interlayer cohesive energy of graphite from thermal desorption of polyaromatic hydrocarbons
journal, April 2004

Ordered wrapping of poly(methyl methacrylate) on single wall carbon nanotubes
journal, July 2015

Atomic-scale identification of Pd leaching in nanoparticle catalyzed C–C coupling: effects of particle surface disorder
journal, January 2015

Development and testing of a general amber force field
journal, January 2004

Structural and Functional Fibers
journal, July 2017

Design Rules for Enhanced Interfacial Shear Response in Functionalized Carbon Fiber Epoxy Composites
journal, March 2017

The interplay between multiple toughening mechanisms in nanocomposites with spatially distributed and oriented carbon nanotubes as revealed by dual-scale simulations
journal, February 2019

Impact imaging of aircraft composite structure based on a model-independent spatial-wavenumber filter
journal, January 2016

Photoisomerization of Azobenzene Grafted to Layered Silicates: Simulation and Experimental Challenges
journal, October 2008

Thermodynamically Consistent Force Fields for the Assembly of Inorganic, Organic, and Biological Nanostructures: The INTERFACE Force Field
journal, January 2013

Ab initio calculations and force field development for computer simulation of polysilanes
journal, May 1995

Molecular engineering of interphases in polymer/carbon nanotube composites to reach the limits of mechanical performance
journal, September 2018

Bending of Layered Silicates on the Nanometer Scale: Mechanism, Stored Energy, and Curvature Limits
journal, October 2011

Force Field for Tricalcium Silicate and Insight into Nanoscale Properties: Cleavage, Initial Hydration, and Adsorption of Organic Molecules
journal, April 2013

COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds
journal, September 1998

Nanoscale Structure–Property Relationships of Polyacrylonitrile/CNT Composites as a Function of Polymer Crystallinity and CNT Diameter
journal, December 2017

Multiscale Simulation of Soft Matter: From Scale Bridging to Adaptive Resolution
journal, May 2008

Prediction of Specific Biomolecule Adsorption on Silica Surfaces as a Function of pH and Particle Size
journal, September 2014

Tailoring the fibre-to-matrix interface using click chemistry on carbon fibre surfaces
journal, January 2017

Nature of peptide wrapping onto metal nanoparticle catalysts and driving forces for size control
journal, January 2017

Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
journal, January 1996

Consequences of Hydrocarbon Contamination for Wettability and Protein Adsorption on Graphite Surfaces
journal, May 2015

Oriented and exfoliated single wall carbon nanotubes in polyacrylonitrile
journal, May 2006

Carbon Nanotube Dispersion in Solvents and Polymer Solutions: Mechanisms, Assembly, and Preferences
journal, October 2016

Reliable computational design of biological-inorganic materials to the large nanometer scale using Interface-FF
journal, May 2017

Molecular Dynamics Simulations of Flexible Polymer Chains Wrapping Single-Walled Carbon Nanotubes
journal, April 2010

Clay minerals for nanocomposites and biotechnology: surface modification, dynamics and responses to stimuli
journal, June 2012

Influence of aluminates on the hydration kinetics of tricalcium silicate
journal, October 2017

Diameter-Selective Dispersion of Carbon Nanotubes via Polymers: A Competition between Adsorption and Bundling
journal, August 2015

An ab Initio CFF93 All-Atom Force Field for Polycarbonates
journal, April 1994

Structure and energetics of ligand binding to proteins:Escherichia coli dihydrofolate reductase-trimethoprim, a drug-receptor system
journal, January 1988

An improved OPLS-AA force field for carbohydrates
journal, October 2002

Nanoparticle decoration with surfactants: Molecular interactions, assembly, and applications
journal, February 2017

Wetting translucency of graphene
journal, September 2013

Challenges in Liquid-Phase Exfoliation, Processing, and Assembly of Pristine Graphene
journal, August 2016

Molecular Modeling of Geometries, Charge Distributions, and Binding Energies of Small, Druglike Molecules Containing Nitrogen Heterocycles and Exocyclic Amino Groups in the Gas Phase and in Aqueous Solution
journal, September 2008

Polymer/Carbon Nanotube Nano Composite Fibers–A Review
journal, February 2014

Chemically Specific Multiscale Modeling of Clay-Polymer Nanocomposites Reveals Intercalation Dynamics, Tactoid Self-Assembly and Emergent Materials Properties
journal, December 2014

Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard–Jones potential
journal, February 2018

Processing, structure, and properties of gel spun PAN and PAN/CNT fibers and gel spun PAN based carbon fibers
journal, August 2015

Poly(amino-methacrylate) as versatile agent for carbon nanotube dispersion: an experimental, theoretical and application study
journal, January 2010

Nanotube Dispersion and Polymer Conformational Confinement in a Nanocomposite Fiber: A Joint Computational Experimental Study
journal, July 2014

Carbon nanotube reinforced small diameter polyacrylonitrile based carbon fiber
journal, March 2009

Surface studies of hydroxylated multi-wall carbon nanotubes
journal, March 2012

Solvent selection for polyacrylonitrile using molecular dynamic simulation and the effect of process parameters of magnetic-field-assisted electrospinning on fiber alignment
journal, October 2014

Carbon nanotube bundles with tensile strength over 80 GPa
journal, May 2018

Effects of conformational change of polyacrylonitrile on the aging behavior of the solutions in N,N-dimethyl formamide
journal, January 2017

Computational screening of biomolecular adsorption and self-assembly on nanoscale surfaces
journal, January 2009

Effect of airborne contaminants on the wettability of supported graphene and graphite
journal, July 2013

Chemistry of Aqueous Silica Nanoparticle Surfaces and the Mechanism of Selective Peptide Adsorption
journal, April 2012

High-Strength Carbon Nanotube Film from Improving Alignment and Densification
journal, January 2016

A multiscale mechanical model for the effective interphase of SWNT/epoxy nanocomposite
journal, April 2016

AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules
journal, September 1995

: A force field database for cementitious materials including validations, applications and opportunities
journal, December 2017

Origin and Control of Polyacrylonitrile Alignments on Carbon Nanotubes and Graphene Nanoribbons
journal, January 2018

Multi-step mechanism of carbonization in templated polyacrylonitrile derived fibers: ReaxFF model uncovers origins of graphite alignment
journal, November 2015

Atomic-Scale Structure and Stress Release Mechanism in Core–Shell Nanoparticles
journal, November 2018

Constitutive modeling of nanotube–reinforced polymer composites
journal, August 2003