Affiliation:
1. Department of Materials Science and Engineering Massachusetts Institute of Technology Cambridge MA 02139 USA
2. Carbon and Composites Group Chemical Sciences Division Oak Ridge National Laboratory Oak Ridge TN 37831 USA
Abstract
AbstractDeveloping functionally complex carbon materials from small aromatic molecules requires an understanding of how the chemistry and structure of its constituent molecules evolve and crosslink, to achieve a tailorable set of functional properties. Here, molecular dynamics (MD) simulations are used to isolate the effect of methyl groups on condensation reactions during the oxidative process and evaluate the impact on elastic modulus by considering three monodisperse pyrene‐based systems with increasing methyl group fraction. A parameter to quantify the reaction progression is designed by computing the number of new covalent bonds formed. Utilizing the previously developed MD framework, it is found that increasing methylation leads to an almost doubling of bond formation, a larger fraction of the new bonds oriented in the direction of tensile stress, and a higher basal plane alignment of the precursor molecules along the direction of tensile stress, resulting in enhanced tensile modulus. Additionally, via experiments, it is demonstrated that precursors with a higher fraction of methyl groups result in a higher alignment of molecules. Moreover, increased methylation results in the lower spread of single molecule alignment which may lead to smaller variations in tensile modulus and more consistent properties in carbon materials derived from methyl‐rich precursors.
Funder
Oak Ridge National Laboratory
National Energy Research Scientific Computing Center
Lawrence Berkeley National Laboratory
National Science Foundation
Subject
Biomaterials,Biotechnology,General Materials Science,General Chemistry
Cited by
1 articles.
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