A KEY PLAYER FOR DESIGNING NOVEL ENERGY-RELATED MATERIALS: MULTI-SCALE SIMULATION BASED ON FIRST-PRINCIPLES AND REACTIVE FORCE FIELD

Title
A KEY PLAYER FOR DESIGNING NOVEL ENERGY-RELATED MATERIALS: MULTI-SCALE SIMULATION BASED ON FIRST-PRINCIPLES AND REACTIVE FORCE FIELD
Authors
한상수
Keywords
First principles; Reactive force field; Multiscale simulation; Catalyst; Battery
Issue Date
2014-08
Publisher
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
Abstract
A multi-scale simulation based on DFT and ReaxFF is very useful to develop new functional materials such as catalysts and batteries, with strong accuracy. With the simulation, we propose a new alloying method, with which we can design a new alloy to substitute the Pt catalyst with similar properties. Moreover, the ReaxFF simulation is very useful to predict chemical reactions. With the ReaxFF, we successfully clarify lithiation mechanism of Si nanowires.
URI
http://pubs.kist.re.kr/handle/201004/48477
ISSN
00657727
Appears in Collections:
KIST Publication > Conference Paper
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