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World Community Grid Forums
Category: Completed Research
Forum: The Clean Energy Project - Phase 2 Forum
Thread: Research Log: Updates from the Harvard Team |
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Thread Status: Active Thread Type: Sticky Thread Total posts in this thread: 1840
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
 This is an extremely interesting article! Short and easy to read.  Lawrence |
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
The Harvard Gazette also discusses our recent work and publication. Good press these days! Hope all this publicity translates into more crunchers for CEP and the WCG as a whole.
http://news.harvard.edu/gazette/story/2011/08...onductor-sparks-interest/ |
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
Physorg.com - a science and technology news website - picked up on the Harvard Gazette article
 .http://www.physorg.com/news/2011-08-electrical-conductor.html |
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yoro42
Ace Cruncher United States Joined: Feb 19, 2011 Post Count: 8979 Status: Offline Project Badges: 
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Interesting. Thanks for bring it to my attention.
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
... and Scientific American picked up on the Nature News article...
http://www.scientificamerican.com/article.cfm...c-semiconducting-molecule |
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
WCG also posted a note on Sule's article
https://secure.worldcommunitygrid.org/about_us/viewNewsArticle.do?articleId=166 |
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svincent
Advanced Cruncher Joined: Jan 3, 2009 Post Count: 53 Status: Offline Project Badges: 
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It's great that this project is already generating useful results, but there are a couple of things in the Nature News article that bother me a bit.
Firstly, it turns out that this top-candidate molecule conducts electricity 3-4 times better than predicted. My (very) limited understanding of these QM calculations is that trade-offs have to be made between accuracy and running time, but a factor of 3 or 4 seems excessive. Secondly (and in the same paragraph), it's stated that the models are good at ranking molecules according to their relative performance. If this is true, then the first issue above may not matter too much but what's the basis for it being true? It sounds as if only one of these molecules has been synthesized (not too surprising if it's a six-month job) so no ranking can be possible. I'm sure there's some missing context here: hopefully someone can fill us in. |
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
Dear SVincent,
Our transport model was the classical Marcus theory hopping model, which does not take into account "coherence" or delocalization over many sites. This is what is the main source of the error in the ranking. We know this, but it is hard to get a coherent model right without doing extenseve calculations to understand, e.g. molecular dephasing. About the synthesis, it is a very arduous task, as well as the characterization. It makes no point to use very valuable researcher resources (human-hours) to synthesize more than one in this case. It is better to explore other physical systems and also other scientific questions. This is a call from our experimentalist friends as well. Best, The CEP team |
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svincent
Advanced Cruncher Joined: Jan 3, 2009 Post Count: 53 Status: Offline Project Badges:
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Thanks for the quick reply.
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
More great news on the publication front! The paper we submitted to 'Energy & Environmental Science' was also accepted the other day. It introduces our cheminformatics and machine learning efforts in CEP. It is also a 'perspective' article. Stay tuned - details will follow! http://www.rsc.org/publishing/journals/ee/about.asp
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