Modelling Carbon Materials from Pencil and Paper to High-throughput Screening

Johan Carlsson
Thursday, October 20, 2016 - 4:00pm to 5:00pm

Carbon materials have extraordinary properties, but utilizing these properties in applications requires a deep understanding of the materials. Modelling and simulations can here be a very useful complement to experiments and even be used to predict properties ahead of the experiments. This is particularly relevant for graphene, which was investigated theoretically in great detail long before it was possible to perform any experiments. The first investigations were performed on ideal sheets using pencil and paper, but as grown grown graphene sheets are often...

Sangyeop Lee co-PI on NSF GOALI Grant to Develop Fast Computational Modeling for Additive Manufacturing

  • By Aude Marjolin
  • 23 August 2016

As additive manufacturing, or 3D printing, becomes more commonplace, researchers and industry are seeking to mitigate the distortions and stresses inherent in fabricating these complex geometries. The proposal, “Novel Computational Approaches to Address Key Design Optimization Issues for Metal Additive Manufacturing,” is a three-year, $350,000 GOALI (Grant Opportunities for Academic Liaison with Industry) grant funded by the NSF’s Division of Civil, Mechanical and Manufacturing Innovation.

The team includes Principal Investigator Albert To, and co-PIs Sangyeop Lee and Stephen Ludwick. Aerotech, Inc. will partner with Pitt by providing designs and evaluation. The group’s research is an extension of previous funding from the Research for Advanced Manufacturing in Pennsylvania program (RAMP).

Read the original article here.

Giannis Mpourmpakis Awarded $550,000 in NSF Funding to Design Metal Nanoparticles That Capture Carbon Dioxide

  • By Aude Marjolin
  • 8 August 2016

Building upon their previous research, Giannis Mpourmpakis and collaborators at Pitt and CMU were awarded grants from the National Science Foundation to develop a novel computational framework that can custom design nanoparticles. In particular, the group is investigating bimetallic nanoparticles to more effectively control their adsorption properties for capturing carbon dioxide from the atmosphere.

The three-year grant, “Collaborative Research: Design of Optimal Bimetallic Nanoparticles,” is led by Giannis Mpourmpakis, with Götz Veser, professor of chemical and petroleum engineering at Pitt and Chrysanthos Gounaris, assistant professor of chemical engineering at Carnegie Mellon University as co-investigators. The NSF Division of Civil, Mechanical and Manufacturing Innovation (CMMI) awarded $350,395 to Pitt and $199,605 to CMU to support computational research and targeted experiments.

Theoretical Chemistry Research Looks to Reduce Side Effects of Medications for Depression, Addiction, Disease

  • By Aude Marjolin
  • 14 February 2013

A research team including PQI faculty Dr. Jeffry D. Madura is attempting to unravel the regulation of dopamine, which leads to happiness. By mapping how these critical neurotransmitters are controlled, Madura and colleagues are trying to better understand the function and structure of the proteins that modulate the receptor/transporter processes of dopamine and serotonin as well as amphetamines and cocaine. The group already has identified a compound as a potential new class of serotonin inhibitors, which would work with the proteins that transport the hormone.

Their initial findings were reported in the Biophysical Journal, with their detailed analysis expected to be published soon.