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Clean Energy Project update
By: The Clean Energy Project team
Harvard University
5 Jun 2014   

Summary
The team at Harvard provides an update which includes details of how a recent team member addition is changing the way they determine which new molecules to investigate; their ongoing collaborations with other research teams to accelerate their results and calculate electrical conductivity of targeted materials; and upcoming paper publications.

Hello all!

It has come time again for another update on the Clean Energy Project (CEP) Phase 2 on World Community Grid. A lot has been going on in the last several months on all sides of the project. In January we told you about the change over in membership of the CEP team with Johannes moving on to an Assistant Professorship at the University of Buffalo, Sule moving on to an Assistant Professorship in Ankara, Turkey, and the team leadership transitioning to Ed who has joined us from Cambridge, UK.

One of the results of this change-over period was an important re-design of the scripts that we use for generating libraries of new molecules. Ed’s experience with crystal structure prediction was an invaluable asset in this process since his background gave us all more insight into the molecular mechanics calculations that were being used to generate the starting geometries of each molecule.

This overhaul of the library generation then rolled into more work on a new database backend. With the assistance of our software engineer, Kai Trepte, we have been working hard for several months to develop a new NoSQL database using MongoDB, that we believe will have some advantages over the current setup. The preliminary tests have been very promising and we hope to start parsing the raw data that is stored on the jabba disks into this new database in May.

Before we can process the raw data though, we had to move a number of our servers and storage machines to their new home in a secure data center in downtown Boston. The research computing team has done a great job helping us move them to this new location to accommodate the renovations that are being done as a part of Alán’s tenure package.

In research news, Ed and Martin have been working in close collaboration with members of a computer science research group at Harvard (Prof. Ryan Adams) to use techniques from the field of machine learning to try to accelerate the calculations that the CEP runs. This summer we will have two new undergraduate research assistants helping out with this exciting area of research!

Ed has also been working on incorporating some crystal structure prediction calculations into the CEP so that we can study the properties of promising molecules in greater detail. This is a particularly important part of the project moving forward because it is possible to learn a great deal more about a molecule if once we have some idea of how it will pack into a solid material.

Martin’s work with doing calculations on the electrical conductivity of a few targeted materials of interest that have been identified by our collaborators in the Bao group at Stanford and the Sariciftci group in Linz, Austria has been going well and resulted in two publications that are about to be submitted. We’ll post links to those once they have been peer reviewed and are published. Both of these collaborations have been going really well and there are plans in the works for a new molecular library based on compounds that the researchers in Linz think might make particularly good organic transistors and organic solar cells.

We recently submitted a progress report for one of the main grants that funds the CEP research and a final report for the Global Climate and Energy Project grant that came to the end of its lifetime. Hopefully our funding review goes well because we have been working very hard and feel that we are on the cutting edge of the big data/materials screening research.

We want to take a moment to congratulate Laszlo on winning a Fullbright Grant and also on his upcoming graduation from Harvard. We wish him all the best in the future!

As always, we want to thank all of you for all the hard work you put in crunching on this project. Your support is incredible – and we couldn't do it without you!

Your Clean Energy Project Team



Project Update

The Clean Energy Project team
Harvard University