期刊
CARBON
卷 120, 期 -, 页码 233-243出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.carbon.2017.05.043
关键词
Nanoporous carbon; Molecular dynamics; Energy storage
资金
- DGAPA (Dierccion General de Apoyo al Personal Academico) [IN112414]
- Direccion General de Computo y de Tecnologias de Informacion y Comunicacion [DGTIC LANCAD-UNAM-DGTIC-310]
- Supercomputing Department of Universidad Nacional Autonoma de Mexico [LANCAD-UNAM-DGTIC-310]
- Catedras-CONACYT (Consejo Nacional de Ciencia y Tecnologia) [1191]
Nanoporous carbon has been extensively used in a wide range of applications from water treatment to electrochemical applications, such as in energy storage devices. However, an attempt to relate structural and thermodynamical properties has not been explored from an atomistic approach. In this work we present a methodology to produce nanoporous carbon structures, using molecular dynamics simulations and a many-body potential. We designed a heating-quenching procedure in a thermodynamic region limited between the critical and triple point densities of carbon to study a sample of 1750 atomic arrangements produced at different densities, quench rates, and using graphite and diamond unit cells as precursor structures. All these samples were numerically characterized through the calculation of the free volumes, surface areas, radial distribution functions, and structure factors. We found particularly useful the potential energy dependence with sp(3) hybridization content, to compute structural phases through clustering methods. Three phases were found that comprise graphite-like, sponge-like, and unstable states. From our results we can conclude that our methodology, based on Tersoff potential, is compatible with available experimental data and different theoretical findings. In such case, our methodology is a reliable choice to produce nanoporous structures with low computational cost. (C) 2017 Elsevier Ltd. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据