Publications by authors named "Chowdhury M Ashraf"

2 Publications

  • Page 1 of 1

Unveiling Carbon Ring Structure Formation Mechanisms in Polyacrylonitrile-Derived Carbon Fibers.

ACS Appl Mater Interfaces 2019 Nov 1;11(45):42288-42297. Epub 2019 Nov 1.

Department of Mechanical and Aerospace Engineering , University of Virginia , 122 Engineer's Way , Charlottesville , Virginia 22904 , United States.

As the demand for electric vehicles (EVs) and autonomous vehicles (AVs) rapidly grows, lower-cost, lighter, and stronger carbon fibers (CFs) are urgently needed to respond to consumers' call for greater EV traveling range and stronger safety structures for AVs. Converting polymeric precursors to CFs requires a complex set of thermochemical processes; a systematic understanding of each parameter in fiber conversion is still, to a large extent, lacking. Here, we demonstrate the effect of carbonization temperature on carbon ring structure formation by combining atomistic/microscale simulations and experimental validation. Experimental testing, as predicted by simulations, exhibited that the strength and ductility of PAN CFs decreased, whereas the Young's modulus increased with increasing carbonization temperature. Our simulations unveiled that high carbonization temperature accelerated the kinetics of graphitic phase nucleation and growth, leading to the decrease in strength and ductility but increase in modulus. The methodology presented herein using combined atomistic/microscale simulations and experimental validation lays a firm foundation for further innovation in CF manufacturing and low-cost alternative precursor development.
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http://dx.doi.org/10.1021/acsami.9b15833DOI Listing
November 2019

Development of a Charge-Implicit ReaxFF Potential for Hydrocarbon Systems.

J Phys Chem Lett 2018 Jan 8;9(2):359-363. Epub 2018 Jan 8.

Department of Chemistry, Penn State University , 104 Chemistry Building, University Park, Pennsylvania 16802, United States.

Molecular dynamics (MD) simulations continue to make important contributions to understanding chemical and physical processes. Concomitant with the growth of MD simulations is the need to have interaction potentials that both represent the chemistry of the system and are computationally efficient. We propose a modification to the ReaxFF potential for carbon and hydrogen that eliminates the time-consuming charge equilibration, eliminates the acknowledged flaws of the electronegativity equalization method, includes an expanded training set for condensed phases, has a repulsive wall for simulations of energetic particle bombardment, and is compatible with the LAMMPS code. This charge-implicit ReaxFF potential is five times faster than the conventional ReaxFF potential for a simulation of keV particle bombardment with a sample size of over 800 000 atoms.
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http://dx.doi.org/10.1021/acs.jpclett.7b03155DOI Listing
January 2018