NM06.07.02 : Modeling of Nanodiamond in Water

2:00 PM–2:15 PM Apr 4, 2018 (America - Denver)

PCC North, 200 Level, Room 227 BC

Vadym Mochalin1

1, Missouri University of Science and Technology, Rolla, Missouri, United States

Nanodiamond powder produced by detonation synthesis has a great potential in different applications1. However, the details of structure and structure-properties relations for this unique nanomaterial are still debated. Recently, interactions of nanodiamond with water became a subject of several studies that proposed different explanations of the details of nanodiamond-water interactions and nanodiamond-related changes to water structure. For applications including drug delivery, composites, and many others, it is important to understand the interactions of nanodiamond particles with the surrounding media, which can be a solvent, or a polymer or metal matrix, etc.
Here we present results of molecular modeling of nanodiamond in water. Structural and thermodynamic parameters of nanodiamond interactions with water will be discussed. This knowledge will advance our understanding of nanodiamond behavior in water, as well as in different liquids and polymers, which is important for drug delivery and composite applications.

1. Mochalin, V. N.; Shenderova, O.; Ho, D.; Gogotsi, Y., The properties and applications of nanodiamonds. Nature Nanotechnology 2012, 7 (1), 11-23.