Luke Achenie, Virginia Tech
April 21, 2015
11:00 AM - 12:00 PM
Abstract:
In our research, we are interested in developing simulation models in the general area of multi-scale modeling using optimization and numerical analysis strategies. We have employed these tools for (a) Molecular Modeling including Computer Aided Molecular Design (CAPD), (b) Membrane Modeling, (c) CVD Modeling, (d) Blood-Brain Barrier Modeling and (e) Pharmacokinetic Modeling. This presentation will show examples of these, especially our more recent foray into BBB modeling. An aspect of our research involves chemical vapor deposition. Zinc sulfide has received a significant amount of attention during the last decade. Compared to other semiconductors, zinc sulfide has a large direct band gap, which makes it useful in a broad range of optical applications. These applications demand high quality zinc sulfide films, which are produced through the chemical vapor deposition method. A common cause of defects in the deposited film is due to the variability in the morphology of adducts in the gas phase and in the deposited film. We have employed a computational approach to predict the size distribution and morphology of the clusters. With this information, we have attempted to explain the link between the cluster size and the morphological defects on the deposited film.
Another aspect of our research is in the area of molecular dynamics (MD) modeling of inorganic/organic membranes for separation of gases from a process such as pyrolysis. Specifically we have studied the separation of CO2/CH4 in collaboration with membrane experimentalists. The idea is to use the MD model to possibly guide better membrane designs.
Efforts for the development of personalized medicine are expected to accelerate. In light of this we are developing a computational strategy for pharmaceutical drug tablet customization, namely designing the dosage form of the tablet based on a desired drug release profile. The latter is inspired by a desired plasma concentration profile (therapeutic effect). Our efforts include the systematic identification of tablet geometry and designs that could give specific desired drug release profiles such as a constant release profile or a pulsatile release profile.
Finally we are using agent-based modeling approaches to model the blood brain barrier to understand the various transport mechanisms that allow certain molecules to cross the barrier but does not allow pharmaceutical drugs (for dementia and Alzheimer) to cross from the blood side to the brain side.
Date posted
Jun 17, 2019
Date updated
Jun 17, 2019