Journal article
Modeling the structural evolution of carbide-derived carbons using quenched molecular dynamics
Carbon (New York), v 48(4), pp 1116-1123
2010
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
We develop morphologically realistic models for amorphous carbon using quenched molecular dynamics. We show that as the thermal quench rate is decreased, the model structures become more highly ordered, forming large graphene-like fragments and regularly shaped porous features. The evolution of these changes is compared with a series of carbide-derived carbons synthesized from crystalline TiC using different chlorination temperatures. In general, we find that the structural changes in the models are similar to those seen in experiment and that these changes have a significant impact on pore size distributions, specific surface areas, and adsorption isotherms, which are used to empirically characterize microporous carbons.
Metrics
Details
- Title
- Modeling the structural evolution of carbide-derived carbons using quenched molecular dynamics
- Creators
- J.C Palmer - Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, NC 27695, USAA Llobet - LANSCE, Los Alamos National Laboratory, Los Alamos, NM 87545, USAS.-H Yeon - Department of Materials Science and Engineering, Drexel University, 3141 Chestnut Street, Philadelphia, PA 19104, USAJ.E Fischer - Department of Materials Science and Engineering, University of Pennsylvania, 3231 Walnut Street, Philadelphia, PA 19104, USAY Shi - Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, 110, 8th St., Troy, NY 12180, USAY Gogotsi - Department of Materials Science and Engineering, Drexel University, 3141 Chestnut Street, Philadelphia, PA 19104, USAK.E Gubbins - Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, NC 27695, USA
- Publication Details
- Carbon (New York), v 48(4), pp 1116-1123
- Publisher
- Elsevier
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000274829500022
- Scopus ID
- 2-s2.0-74149089347
- Other Identifier
- 991014969757704721
UN Sustainable Development Goals (SDGs)
This publication has contributed to the advancement of the following goals:
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Chemistry, Physical
- Materials Science, Multidisciplinary