TY - GEN
T1 - Structure and surface properties of nanodiamonds
T2 - 1st Global Congress on NanoEngineering for Medicine and Biology: Advancing Health Care through NanoEngineering and Computing, NEMB 2010
AU - Datta, Aditi
AU - Fu, Yao
AU - Kirca, Mesut
AU - To, Albert
PY - 2010
Y1 - 2010
N2 - The goal of this work is to gain fundamental understanding of the surface structure of functionalized detonation nanodiamonds (NDs) using quantum mechanics (QM) based multiscale modeling and simulation. The study entails a multiscale approach to bridge the length scale between the real sizes of ND being fabricated (∼4 nm) and the size allowed by employing first-principles based modeling (< 1 nm). At first, the structure of NDs of technologically relevant size (∼4 nm) was optimized using classical mechanics based molecular mechanics simulations. QM based density functional theory (DFT) was then employed to simulate the structure and analyze the properties of relevant parts of the optimized cluster. This work is extended to NDs functionalized with carboxylic acid (-COOH) and carbonyl oxygen (=O), which help to guide further experiments on functionalization of NDs and their use as carriers of drug molecules to the desired site.
AB - The goal of this work is to gain fundamental understanding of the surface structure of functionalized detonation nanodiamonds (NDs) using quantum mechanics (QM) based multiscale modeling and simulation. The study entails a multiscale approach to bridge the length scale between the real sizes of ND being fabricated (∼4 nm) and the size allowed by employing first-principles based modeling (< 1 nm). At first, the structure of NDs of technologically relevant size (∼4 nm) was optimized using classical mechanics based molecular mechanics simulations. QM based density functional theory (DFT) was then employed to simulate the structure and analyze the properties of relevant parts of the optimized cluster. This work is extended to NDs functionalized with carboxylic acid (-COOH) and carbonyl oxygen (=O), which help to guide further experiments on functionalization of NDs and their use as carriers of drug molecules to the desired site.
UR - http://www.scopus.com/inward/record.url?scp=77955062704&partnerID=8YFLogxK
U2 - 10.1115/nemb2010-13266
DO - 10.1115/nemb2010-13266
M3 - Conference contribution
AN - SCOPUS:77955062704
SN - 9780791843925
T3 - Proceedings of the ASME 1st Global Congress on NanoEngineering for Medicine and Biology 2010, NEMB2010
SP - 233
EP - 235
BT - Proceedings of the ASME 1st Global Congress on NanoEngineering for Medicine and Biology 2010, NEMB2010
PB - ASME
Y2 - 7 February 2010 through 10 February 2010
ER -