The design of innovative materials is an essential task to advance fields such as medicine, optics, and mechatronics.
Nano-materials are extremely valuable to enhance fundamental material properties such as thermal and electrical conductivity, viscosity, and various mechanical properties.
In order to understand the behavior of nano-materials in solutions and other complex environments, existing experimental techniques such as normal mode resonance (NMR) and paramagnetic relaxation enhancement (PRE) need to be complemented by computational models and measurements.
To better understand and quantify nano-material dynamics, binding mechanics/affinity, and aggregation pathways in solutions at the atomistic level (e.g., carbon nanotubes-surfactant), the following research topics are being addressed.
We will parallelize the enhanced data structures and algorithms to take advantage of multicore architectures to yield an additional order of magnitude acceleration.
Potential applications: The above computational techniques and resulting software can be used to elucidate complex molecular mechanisms related to nano-materials. Potential applications include the following.