Nanotechnology, Alternate Energy and Virtual Screening…oh my!

March 9th, 2010 by Lalitha Subramanian, PhD

It was indeed very pleasant to visit the Stanford campus last week; I had a chance to see familiar faces, as well as new ones, amongst the attendees at the workshop, “Bridging the Gap Between Theory and Experiment: Which Theoretical Approaches Are Best Suited To Solve Real Problems In Nanotechnology and Biology”

There were several invited talks on semiconductors and catalyst nano particles, apart from my talk on alternate energy.  Many of the speakers discussed the suitability of a particular simulation approach for the study of specific applications, while others discussed the most recent state-of-the-art theoretical advances to tackle real problems at several timescales.  It is particularly challenging when simulations are to be used not just for gaining insights into a system but to be a predictive tool as well as for virtual screening.  While virtual screening is a well-studied art in the world of small molecule drug discovery, this is only now gaining traction in the materials world.

For further inight into virtual screening in materials, check out George Fitzgerald’s webinar on High-throughput Quantum Chemistry and Virtual Screening for Lithium Ion Battery Electrolyte Materials, next Wednesday, March 16.

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Theory Meets Industry In Nagoya

November 12th, 2009 by George Fitzgerald, PhD

I’ve enjoyed 2 days so far in Nagoya attending the “Theory Meets Industry” conference. There is some amazing work going on by both developers of computational methods and those who apply them. We’ve heard from developers like Bernard Delley and his recent work onTDDFT in DMol3, which will enable excited state calculations and UV spectra. We’ve also heard from Georg Kresse about his recent work on the Random Phase Approximation (RPA),which offers a way to improve not just DFT band gaps but total energies, as well.

There’s been an emphasis in alternative energy from the industrial participants. Applications are really diverse:

  • Rradiation damage in reactor containment materials by Christophe Domain of EDF
  • Improved solar cells by Royji Asahi of Toyota Central R&D Labs
  • Fischer-Tropsch catalysis by Werner Janse van Rensburg of Sasol Technologies
  • Hydrogen storage materials by Pascal Raybaud of IFP

This list also reflects the true international spirit of the conference.

I’ve also heard some interesting new approaches to doing calculations fast while not sacrificing accuracy. Gabor Csanyi of Cambridge University presented his Gaussian Approximation Potentials (GAP), an alternative to force fields that spans more of the potential energy surface. And Isao Tanaka of Kyoto University showed how he uses an improved Cluster Expansion method to study phase transitions. Keep your eye on these methods for future developments.

Today I make my own small contribution by presenting my work on high-throughput computation. Look for details on that in a future blog.

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Methanol from Biomass – Separating the Wheat from the Chaff (or the Cob from the Stalk)

September 16th, 2009 by George Fitzgerald, PhD

A number of recent (and not so recent) initiatives in Congress are designed to encourage production of ethanol as an alternative fuel, but how much is really feasible and how much is catering to eco-hype? A search of congressional bills for the 111th congress turns up an astonishing 1592 bills relating to “energy” and 150 to “renewable energy.” These bills do everything from providing tax credits for growing corn, to funding development of production facilities, to providing tax credits for consumers. But which options really make sense?

The debate over methanol from corn has been going on for a while, and judging from the available information, there’s plenty to be concerned about. Paztec and Pimantel have published numbers that suggest that such production is a net energy loss. This is supported by an EPA report summarized in Chemical & Engineering News (C&EN) May 11, 2009 [sorry, you’ll need a subscription to read that]. A 2007 energy law set a production target of 36 billion gallons of biofuels by 2022. As reported in C&EN, the law requires a full life-cycle analysis that “reflects a growing concern that ethanol may result in higher CO2 emissions due to land-use practices, such as clearing rain forest…”  And another recent C&EN article discussed the potholes on the road to commercial biofuels. According to the article, of the six cellulosic ethanol projects to receive DoE grants in 2007, none of the projects has been built, although one is under construction.

Yet, optimism abounds. As reported in C&EN, Sean O’Hanlon of the American Biofuels Council is confident that next-generation biofuels will deliver. On top of that, Exxon plans to invest up to $600 million to develop biofuels from algae.  And there’s no shortage of small startups trying to reach similar goals.

Despite the differences between the optimists and pessimists, I think that they agree on one thing: the need for higher efficiency. Given the current efficiencies of biofuel production, internal combustion engines, and fuel cells, biofuels can’t reach the goals that we’ve set for them (e.g., 10% of electricity from renewable sources by 2012, and 25 percent by 2025). What is unquestionably needed is more fundamental research. To underscore some of my favorite, recent high points:

These are just a few examples of the many fundamental advances that will be required to make biofuel sustainable and commercially viable.

Scientists regularly cry out for more fundamental research funding at the start of each federal budget cycle. The American Reinvestment and Recovery Act (ARRA) of 2009 provides for $4.6 billion in DOE grants for basic R&D. The latest congressional omnibus bill provides $151.1 billion in federal R&D, an increase of $6.8 billion or 4.7 percent above the FY 2008 value. This is a real good start. Let’s make sure that we use the money wisely.

Here are the results from the poll attached to this blog post:

GreenEnergy2

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Green Chemical Applications Highlight Japan UGM

July 23rd, 2009 by George Fitzgerald, PhD
Frank Brown gives Plenary talk at Japan User Group Meeting

Frank Brown, Accelrys CSO, delivers plenary talk at Japan User Group Meeting

Materials Science modeling can be used to address a heap of research topics including batteries, fuel cells, catalysts, and light weight materials – to name just a few. The Asian markets have adopted the materials modeling approach quite enthusiastically. Accelrys’ Japan User Group Meeting(in Japanese but most titles are in English – scroll down) attracted about 150 users with 45% in Materials Science, and the rest split between life science and data pipelining tracks. Contrast that with the US UGM which attracted roughly the same number of users, with the bulk focusing on data pipelining. These guys are really into quantum mechanics.

The user presentations included research on lithium-ion batteries, photocatalysis, and solar cells. Attendees weren’t just academics: scientists from Showa Denko and Mitsubishi Chemicals gave presentations, along with colleagues from Tokyo Institute of Technology, the Japan Fine Ceramics Center, and Ryukoku University. In the past few years, Japanese researchers have filed a number of patents based on the results of modeling, such as this one on lithium ion batteries. To be sure, US researchers have done this too, (here, for example) but perhaps not so recently as their Japanese counterparts. Can we directly attribute the success of products such as Toyota’s hybrid vehicle - the Prius - to advanced modeling techniques? Perhaps not, but the Japanese have certainly invested heavily in this area, and believe in the returns.

Modeling has long worked with experiment in materials science to increase R&D efficiency. See for example, the Vision 2020 report on modeling. You won’t hit a home run with every calculation, but the results will narrow the alternatives and let the experiments focus on the most promising leads. Modeling has been applied to a number of areas of “green chemistry” or alternative energy besides the examples presented at the User Group Meeting. Consider these examples, which show only the tip of the iceberg:

There’s a real opportunity for these methods to make the world a better place. I hope all scientists will take a look at how their research could benefit.

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