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Theoretical Analysis and Numerical Simulation of Intramolecular Barriers in Polyphenyl-Based Molecular Devices

✍ Scribed by Girlanda, M.; Macucci, M.


Book ID
127215907
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
100 KB
Volume
107
Category
Article
ISSN
1089-5639

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Carbon diffusion in cementite is explored using molecular dynamics simulation. An assumption wherein carbon atoms interact with each other only indirectly via neighbouring iron atoms is used. An interstitial mechanism of carbon diffusion in cementite is revealed.