REACTIVE MOLECULAR DYNAMICS SIMULATION OF GRAPHENE-BASED NANOMATERIALS PRODUCED BY CONFINED HEATING OF POLYMER

被引：0

作者：

Dong, Yuan ^{[1
]}

Lin, Jian ^{[1
]}

机构：

[1] Univ Missouri, Dept Mech & Aerosp Engn, Columbia, MO 65201 USA

来源：

PROCEEDINGS OF THE ASME 5TH INTERNATIONAL CONFERENCE ON MICRO/NANOSCALE HEAT AND MASS TRANSFER, 2016, VOL 2 | 2016年

关键词：

FORCE-FIELD; RESIN CARBONIZATION; LARGE-AREA; REAXFF; PHASE; FILMS; GRAPHITE; EXFOLIATION; INITIATION; OXIDATION;

D O I：

暂无

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

The graphene-based nanomaterial has great potential as catalyst and supercapacitors. In this paper we study the pyrolysis of polymers in a nanosecond time scale with the reactive molecular dynamics (MD) simulations using ReaxFF potential. It is found that the confined heating will produce graphene-like nanostructures out of two kinds of polymers: polyimide and polyether ether ketone. The peak pressure achieves above 3GPa with a processing temperature of 3000K. It indicates that the local high temperature and pressure can convert polymer to graphene-based nanomaterials without metal catalyst, which may enable large scale production of high performance electrical devices and microreactors with laser scribing method.

引用

页数：6

共 35 条

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