PostHeaderIcon Computer Modeling

Back in February the MSSC held a conference in Las Vegas. It would be helpful to recall that five major points were made. The first was made by Marcus G. Faust to the effect that the Republicans would likely take back control of some or all of Congress this November. The second point was made by Patricia Mulroy. She said that desalination was not enough to provide water for the west. There would have to be other sources –like from the East–see my last post. The last two points were made by Wade Miller. He mentioned that desalination required much more research and a champion — like Pete Domeneci of New Mexico–once was.

What should we make of Marcus Faust’s point that republicans would storm back into Congress come the fall?¬† imho it would be prudent for research administrators to assume that when/if the republicans return this fall — that they will be cutting everyone’s budgets. The easiest targets will be R&D. So any money’s for R&D not committed this year are easy targets for budget cutting next year. Consider Patricia Mulroy’s point about pulling fresh water from — say– my words–the Mississippi at spring flood or east Texas rivers during hurricane floods.¬† When/if the republicans come back to congress the likelihood of the feds sponsoring big water capital projects any time soon diminishes significantly.

Which brings us to the last two points made by Wade Miller: the importance of a water champion and the importance of research. There is no champion for water desalination on the horizon currently but curiously the National Geographic has outlined three areas for desalination R&D: Forward Osmosis, Carbon Nanotubes, Biomimetics.¬† They are all the major areas I have discussed on this blog. National Geographic also gives the time frame for when these research areas become ready for prime time. This sort of popularization of the big desalination R&D issues makes it easier for federal desalination R&D admins to pitch joint funding research programs with universities, private foundations and companies–and vice versa. My vote for the most important piece of federal funding for desalination R&D would be for redirecting toward desalination membrane research –the Princeton University Math solution which Makes Computer Modeling 100,000 Times Faster.

A new formula allows computers to simulate how new materials behave up to 100,000 times faster than previously possible, and could drastically speed up innovation relating to electronic devices and energy-efficient cars. Princeton engineers came up with the model based on an 80-year-old quantum physics puzzle.

It could also drastically speed up innovation related to desalination research.  Remember we are in the Golden Age of Math

Computer modeling programs played a significant part of the original work 4-5 years ago done on carbon nanotubes at LLNL that created the carbon nanotube tech mentioned in the National Geographic article above. Similarly, an appropriate role for federal labs might be to develop the membrane modeling programs, provide programmers and computing time at federal labs. Their role might be¬† to create models for membranes requested by government, university and corporate membrane materials researchers–who will in turn–based on the models–create new membranes in¬† their labs. That’s the way they did it with the carbon¬† nanotubes at LLNL. That’s the way they can do it with other materials. Only this time the whole process can be accelerated significantly.

My point is not new or original. Bill Gates, founder of Microsoft, also makes the point that better, faster, smarter computer modeling is the way to accelerate innovation

There’s lots of places to go for funding –but why not dream big? Currently the deepest pockets are at the DOE. The article above mentions energy as being a significant beneficiary of their computer modeling innovation.¬† DOE funding pools will come under the scrutiny of the long knives come November.¬† Desalination membrane separation issues are closely related to hydrogen membrane separation issues. Why not pitch to DOE funding a greatly expanded computer modeling program –using the Princeton University’s Math solution¬† mentioned above. There might be 20 teams. 10 for energy 10 for water desalination–modeling for 20 different energy and desalination projects around the country. Really, the USA could reinvent the whole civilized world¬† in five years.

If for whatever reason the DOE can’t do it then you might get some combination of the DOD, WateReUse Research Foundation and Bureau Of Rec funding to pay for 1-5 computer modeling teams. Or if the DOE could do it but just not in DOE labs then federal funds might be appropriated to Universities to fund the modeling programs for university and corporate research. Finally, if the feds are just too somnolent — an ingenious soul close to the players could get rights to the math formula, plug it into an algorithm, hand it to a couple of big iron–or massively distributed– programmers and get the software written for two million or less of programming time. Then open up shop or lease copies of the software out. Think there might be a market for a material research modeling program that’s up to 500,000 faster than brand X? That is, a materials research modeling program that would instantly obsolete every materials research modeling program in the world? Maybe both the feds and private investors could get into the act. Actually, this has been done before. In 1990, NIH launched the human genome project which they predicted would take 30 years to complete. In 1996 Craig Ventor jumped in and said he could get the job done in two years. He did. How did he do it. He developed faster software.

The important thing is that someone needs to be sure that Princeton University Math solution is re purposed–and funded– for desalination¬† modeling research. Now. What kinds of desal projects would be helped by better/faster/smarter modeling?¬† Well lets go back to the National Geographic Article. You may only be able to see two out of three areas for research: Forward Osmosis and Carbon Nanotubes but not BioMimetics. So click on the National Geographic Article to open the graphic in a new browser: desalination research Modeling for both Carbon Nanotube and BioMemetics would yield better material to create an electrical charge at the front of the membranes, better fillers for the membranes, perhaps better carbon nanotubes and protein channels–as well as numerous small details which researchers would be familiar with. As they say, the secret is in the sauce. For forward osmosis, computer modeling might create a better salt in the draw solution. That is, a salt that “draws” more water and evaporates at a lower temperature. Now understand, that carbon nanotubes and protein channels are just two of many kinds of semipermeable membranes. Researchers will want to bring others to the table. For example, I’ve mentioned from time to time that membranes of the future will need to be tunable–so as to resist different kinds of biofouling. That’s just what UCLA researchers have developed


Researchers from the UCLA Henry Samueli School of Engineering and Applied Science have unveiled a new class of reverse-osmosis membranes for desalination that resist the clogging which typically occurs when seawater, brackish water and waste water are purified. The highly permeable, surface-structured membrane can easily be incorporated into today’s commercial production system, the researchers say, and could help to significantly reduce desalination operating costs. Their findings appear in the current issue of the Journal of Materials Chemistry.

The new development here is the “tethered brush layer” which is “brushed” on the membrane. This layer is in constant molecular motion. The constant motion of this layer “makes it difficult for bacteria and other colloidal matter to anchor to the surface of the membrane”.

“If you’ve ever snorkeled, you’ll know that sea kelp move back and forth with the current or water flow,” Cohen said. “So imagine that you have this varied structure with continuous movement. Protein or bacteria need to be able to anchor to multiple spots on the membrane to attach themselves to the surface ‚Äî a task which is extremely difficult to attain due to the constant motion of the brush layer. The polymer chains protect and screen the membrane surface underneath.” Another factor in preventing adhesion is the surface charge of the membrane. Cohen’s team is able to choose the chemistry of the brush layer to impart the desired surface charge, enabling the membrane to repel molecules of an opposite charge.

This is a first generation success. Princeton’s computer modeling might well speed the researchers work at UCLA–so that the “tethered brush layer” of membranes would be tunable to any kinds of bacteria byo topography and chemistry and charge.

The team’s next step is to expand the membrane synthesis into a much larger, continuous process and to optimize the new membrane’s performance for different water sources.

Perhaps advanced modeling would be an appropriate way for the feds to help the the folk at UCLA. That said, it would be appropriate to check in with various research universities like UCLA before proceeding. It looks to me like their attitude is a winner.

“We work directly with industry and water agencies on everything that we’re doing here in water technology,” Cohen said. “The reason for this is simple: If we are to accelerate the transfer of knowledge technology from the university to the real world, where those solutions are needed, we have to make sure we address the real issues. This also provides our students with a tremendous opportunity to work with industry, government and local agencies.”

Finally one last question should be asked and answered.

What does accelerated membrane development have to do with, say, pumping rivers of water out of the Mississippi during spring flood. Likely nothing. But it may well be that 5-10 years from now public policy experts will start saying that the big rivers are hopelessly polluted with farm and human medicines and household cleaners. That will come because the deformities in fish and amphibians that one sees reported from time to time to time –will have moved up the food chain. We don’t currently have the tools to remedy this problem. Work in desalination separations will also provide answers to these other molecular separations–that in turn will make it possible to tap the big river at flood. Right now this is a fanciful solution to a fanciful problem but probably less so on both counts than current worries over carbon dioxide. When you have a material research modeling program that’s up to 100,000 times faster than current generation material research modeling program–you’re positioned to get solutions to even the most fanciful problems in real time.

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