Monday, July 14, 2014

Inclusive excellence symposium coming up at ACS San Francisco

Two qualifiers, successful and diverse, for the research enterprise are inseparable concepts. And yet, some members in the scientific community have often treated them as orthogonal if not outright destructively interfering. (Please forgive my geek speak here!) I think that the only part that is destructive is the failure to be inclusive. Indeed, as we are broadening participation in the chemical research enterprise, we are drawing more and better talent from all over the world and this should include that which is within our borders. Unfortunately, we aren't quite there yet as is visible through the existing imbalance in the demographics between the US population and the chemical workforce. Achieving parity requires us to be actively engaged.

To this end, I just published a Comment in C&EN to advertise the upcoming symposium on "Advancing the Chemical Sciences Through Diversity in Participation." (Earlier, I wrote on this blog about why I publish there and here. You can also check out the ChemDiversity Blog post advertising the symposium.) If you happen to be in San Francisco in mid August, feel free to join us at the Hilton near Union Square. You'll learn a few tips for advancing inclusive excellence and you'll be in the middle of San Francisco. Hard to beat that pairing!

Check out the Comment on page 45 of the July 14, 2014 C&EN at this link. (Apologies if it's closed to ACS members and subscribers only.)

Saturday, July 12, 2014

On my experience delivering a webinar...

I recently participated as a speaker in a Webinar for the American Chemical Society (ACS.) It was only the second webinar that I have delivered. My first was held on January 2013 as part of the monthly meeting series of the Lehigh Valley Local section of the ACS. They were an early adopter of the medium. That is, they were quick to figure out that it's cost effective to host speakers from a distance while also addressing a greater number of their members. The latter is particularly important to them because they cover a large geographic area placing any particular choice of meeting location too far from most of their members. My host, Lorena Tribe, helped me learn how to use questions through the presentation effectively in order to engage their web audience. I found the technique to be so successful that I have retained and used the questions (in think-pair-share style) as I present our work (on the energetics of proteins) at department seminars.

As a consequence, when I was asked to participate in the ACS Webinar, I was initially not phased by the opportunity. That is, until I learned that the audience would include nearly 400 participants. Fortunately, the ACS staff was similarly awesome. They provided all the necessary infrastructure and great user support. All I had to do was put my slides together just like I do for any other seminar. The inclusion of my industrial collaborator, Stephen Quirk, framed my otherwise academic discussion into one that was more accessible for a broader (viz. industrial) audience. Plus he did all the hard work of selecting the questions for me to answer during the Q and A. All-in-all my total time investment was probably less than four hours. Moreover, we reached a large audience and one that I probably would not have "seen" otherwise. That's a high benefit to cost ratio which I consider a big win.

If you missed my Webinar on "Digitally Pulling Proteins: Molecular Dynamics Simulations," you might still be able to hear it at At present, it's available only for view by ACS members.

Wednesday, June 18, 2014

Soft materials made up of tricked-up hard particles

Materials are made of smaller objects which in turn are made of smaller objects which in turn… For chemists, this hierarchy of scales usually stops when you eventually get down to atoms. However, well before that small scale, we treat some of these objects as particles (perhaps nano particles or colloids) that are clearly distinguishable and whose interactions may somehow be averaged (that is, coarse-grained) over the smaller scales. This gives rise to all sorts of interesting questions about how they are made and what they do once made. One of these questions concerns the structure and behavior of these particles if their mutual interactions is soft, that is when they behave as squishy balls when they get close to each other and unlike squishy balls continue to interact even when they are far away. This is quite different from hard interactions, that is when they behave like billiard balls that don’t overlap but don’t feel each other when they aren’t touching.

I previously blogged about our work showing that in one-dimension, we could mimic the structure of assemblies of soft particles using hard particles if only the latter were allowed to overlap (ghostlike) with some prescribed probability. In one dimension, this was like looking at a system of rods on a line. We wondered whether this was also possible in two dimensions (disks floating on a surface) or in three dimensions (balls in space). In our recent article, we confirmed that this overlapping (i.e. interpenetrable) hard-sphere model does indeed mimic soft particles in all three dimensions. This is particularly nice because the stochastic hard-sphere model is a lot easier to simulate and to solve using theoretical/analytical approaches. For example, we found a formula for the effective occupied volume directly from knowing the “softness” in the stochastic hard-sphere model.

The work was done in collaboration with my group members, Galen Craven and Alexander V. Popov. The title is "Structure of a tractable stochastic mimic of soft particles" and the work was funded by the National Science Foundation. It was released just this week at Soft Matter, 2014, Advance Article (doi:10.1039/C4SM00751D). It's already available as an Advance Article on the RSC web site, though this link should remain valid once it is formally printed.

Saturday, June 7, 2014

Old-World Publishing in the New Age

Through the web, we can self-publish pretty much anything at any time. This doesn't guarantee, however, that anyone will read it. Actually no venue can guarantee that. Old world platforms such as newspapers, trade publications and journals do have a circulation among their audiences that effectively guarantee a certain number of page views. On the other hand, all-electronic open access journals can serve as such amplifiers as well. Some blogs have become so popular that their number of page views exhibit viral-like growth. So why should anyone publish on the old-world platforms?

That's a loaded question, and truly one that has many possible good arguments to support it. I'll rest on providing one answer by example.  I recently published a Comment in C&EN. The piece was quite a bit longer than my usual blog post. As such, it would have been appropriate for my EveryWhereChem blog only if I broke it up into about three posts. There is one more key difference. I was able to work with an editor who helped me to focus the piece while allowing me to retain my "voice." My prose was probably a bit too breezy, but she embraced it and made it better. Trouble is that editors need to be paid and one might argue that authors do too! While this and other quality control mechanisms are not exclusive features of the old-world publishing model, they are certainly a large part of the service that authors and readers enjoy from them. They also serve as curators of the pieces that they publish. And this means that a good editor can exert a meta-level quality control that adds value to the readership. There's also a role for blogging as otherwise I wouldn't be writing this too. My postmodern view of the so-called traditional publishing venues is that they remain valuable even if we aren't sure how to monetize it as readily as we once did.

My C&EN Comment focused on Mentoring and the key role if fills in advancing young scientists into their careers. Most new faculty learn the job on the job. As the demands and the tenure decision pressure have grown, it is nearly impossible to figure out the job without help. This is where mentoring can play a big role.  The New Faculty Workshop is one attempt to institutionalize mentoring across all of the chemistry research- active departments. I wrote about my experience at last year's New Faculty Workshop in two earlier posts on July 6 and July 16. The next workshop being held on July 31-August 2, and I'm looking forward to meeting the newest cohort of young faculty.

Check out my my March 24th Comment in C&EN on “Mentoring New Faculty—It Really Works!” and John Schwab’s letter to the editor on May 19th reiterating the “Importance of Mentoring” in response to my Comment.

Monday, May 5, 2014

Stability within field induced barrier crossing (#APSphysics #PRE #justpublished)

Suppose that a 5' foot wall stood between you and your destination. In order to determine if and when you got to the other side, all you'd have to do is stand at the top of the wall and check when you got there. (Presumably falling down to the other side from the top would be a lot easier than getting to the top.) If, instead, there was a large mob of people trying to get across the wall, we'd have to keep track of all of them, but again only as to when each got to the top of the wall. This kind of calculation is called transition state theory when the people are molecules and the wall is the energetic barrier to reaction. The key concept is that the structure—that is, geometry—of the barrier determines the rate, and this geometry doesn't move.

If the wall were to suddenly start to slide towards and away from where you were first standing, then it might not be so easy to stay on top of it as you tried to cross over. Certainly, an observer couldn't just keep their eyes fixed to a point between the ends of the room because the wall would be in any one spot only for a moment. So is there still a way to follow when the reactants have gotten over the wall—that is, that they are reactants—in the crazy case when the barrier is being driven back-and-forth by some outside force? My student Galen Craven, our collaborator Thomas Bartsch (from Loughborough University), and I found that there is indeed such a way. The key is that you now have to follow an oscillating point at the same frequency as the barrier but not quite that of the top of the barrier. In effect, if the particle manages to cross this oscillating point, even if it hasn't quite crossed over the barrier, you can safely say that it is now a product. There is one crazy path, though, for which the particle follows this point and never leaves it. In this case, it would be like Harry Potter at King's Cross station never choosing to live or die. That's the stable path that we found in the case of field induced barrier crossing.

The title of the article is "Persistence of transition state structure in chemical reactions driven by fields oscillating in time." The work was funded by the NSF, and the international partnership (Trans-MI) was funded by the EU People Programme (Marie Curie Actions). It was released recently as a Rapid Communication at Phys. Rev. E. 89, 04801(R) (2014). Click on the PRE Link to access the article.

Monday, April 28, 2014

The Academic Juggle: Hallows or Horcruxes

Every day, entering the office, I face the question of whether to write papers or grant proposals amidst the flood of other tasks. Yes, we all have to deal with managing time lines. But the question is akin to the one that Harry Potter faced when trying to decide between chasing after horcruxes or hallows. The horcruxes represent the immediate problem. The hallows offer the possibility of solving this and any other problem. In the fictional case, the hallows are also the temptation to become evil. Focusing on them would likely be done at the expense of ridding the world of the latest evil, Voldemort, and would also lead Harry to become evil. This is the Faustian bargain revisited. Like Goethe before us, let's remove the unfair rule that one isn't dammed just for playing. The question then centers on how we should balance our time on the short-term versus the long-term. That is, without papers, you won't earn the next grant, but if you never write grants, then you won't have funds to do the research that you will document in your next journal article.

Some researchers love to write articles because it is part of their process to do the research, diving deeply into the details that you have to get 100% right or else the logic of the paper falls. Some researchers love to write grants because they enjoy thinking about the possibilities that have yet to be explored without having to worry about the details that might muck it up. Still others enjoy neither because they dislike the toil of writing let alone the fact that it takes you away from actually doing the research. Or perhaps you prefer to do something else entirely, like writing blog posts? Regardless, you have to choose between hallows or horcruxes, not just the one time as Harry did, but every day.  It is the daily need to make a conscious choice over the prioritization of articles, grants, and everything else that makes being an academic researcher both challenging and exciting. We're not Harry Potter. We don't have a wand. We can't make (unexplainable) magic. We don't have the glasses. O.k., maybe we do have the glasses. But we do get to choose our own adventure as we as advance the limits of our understanding.

Friday, March 14, 2014

Failure is an option

Most of the time, baseball batters strike out. Many football passes end in incompletions and sometimes interceptions. Dunks sometimes bounce out. Goals get scored past goalies. Yet the players still remain on the field. That's because without the possibility of these failures, they wouldn't be able to make great plays. The lesson is that the players on the starting squad aren't there because of their lack of failures, but rather, because they make enough outstanding plays to make up for their comparatively infrequent failures.

So why is it that we tend to expect that our research scientists (and professors) be infallible? Except for public performances (like when we are teaching or lecturing), we do have the opportunity to edit and refine our work before it is embedded in the literature thereby avoiding some failures. Nevertheless, typos, misplaced theories, erroneous results, incorrect analyses, and other such failures manage to be written by us. But this is not the worst offense. I would put forth that the biggest problem is that we don't have more magnificent and more frequent failures. After all, such bright failures can only arise if scientists launch truly ambitious programs that just went too far outside the box. But the risks are too great for most scientists to make such bold leaps. If she or he fails, then there will surely never be funding for another idea (no matter how conservative.)

The trouble with highlighting examples to give this blog topic substance is precisely the fact that failures are not  reported and the victors rarely want to discuss the torturous path it took them to get there. Here lies the fundamental problem inhibiting the next generation of truly innovative research. At present, the funding models are too conservative. Review panels focus on preliminary results —read several papers already published— and proven accomplishment —read established lab with over 10 years of operation. It's hard to fault them because the risks for both the individual researcher and the individual sponsor are great. It's simply too risky to include failure within the realm of possible outcomes even when the potential is high. The true loser of this game is society because the growth of science is partly stunted. The solution has to be for institutions and funding agencies to provide a safety net for researchers that stray far outside the box. And failure has to be an option.