Output details
13 - Electrical and Electronic Engineering, Metallurgy and Materials
University of Sheffield : B - Materials Science and Engineering
Article title
Metadynamics simulations of calcite crystallization on self-assembled monolayers
Type
D - Journal article
Title of journal
The Journal of Chemical Physics
Article number
094703
Volume number
131
Issue number
9
First page of article
094703
ISSN of journal
00219606
Year of publication
2009
URL
-
Number of additional authors
4
Additional information
This paper gives important insight into the early stages of crystallisation doi:10.1016/j.nantod.2011.10.005). Results were presented in two international invited talks and the methods developed were essential for the programme grant (EP/I001514/1, £5.35M) led by Harding. We used metadynamics to simulate crystallisation and predicted the orientation of crystals grown on self-assembled monolayers (SAMs) for the first time. This explained the longstanding puzzle of the “odd-even” effect in SAM control of mineral crystallisation.
Interdisciplinary
-
Cross-referral requested
-
Research group
None
Proposed double-weighted
No
Double-weighted statement
-
Reserve for a double-weighted output
No
Non-English
No
English abstract
-
