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

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

Journal Article · Thu Oct 03 00:00:00 EDT 2019 · Advanced Functional Materials

DOI:https://doi.org/10.1002/adfm.201905247· OSTI ID:1579989

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

Abstract

Polyacrylonitrile (PAN) is among the most promising precursor polymers to produce strong and lightweight carbon fiber. Conformations in solution and the extent of binding to carbon nanotubes (CNTs) are critical during gel spinning and for alignment of graphitic layers upon carbonization. Here, quantitative insights into these processes are reported using molecular dynamics simulations at the atomic scale including virtual π electrons and comparisons to experimental data. Common solvents for fiber spinning induce significant differences in PAN conformation in dilute solutions at 25 °C with persistence lengths between 0.5 and 2 nm. Variations in conformation become smaller at 75 °C, in the presence of CNTs, and at higher PAN concentration. “Aging” of PAN conformations in dimethylformamide and dimethylsulfoxide at higher temperature is explained and a correlation between extended polymer conformations and increased binding to CNTs is identified in dilute solutions. PAN is overall barely attracted to CNTs under common solution conditions and enters significant surface contact only at higher concentration as solvent is physically removed. The impact of temperature is small, whereby binding increases at lower temperatures. The results provide guidance to control interactions of polymers with CNTs to induce distinct conformations and specific binding at the early stages of assembly.

View Accepted Manuscript (Publisher)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1579989

Journal Information:: Advanced Functional Materials, Journal Name: Advanced Functional Materials Journal Issue: 50 Vol. 29; ISSN 1616-301X

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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