Overview: Significant advances in basic science and technology are urgently needed to meet the global energy demand in the next few decades without leaving a potentially disastrous carbon footprint behind. As thermodynamics played a central role in fossil-fuel-powered industrial revolution, molecular modeling will be critical to accelerate development of large-scale, cost-effective carbon-neutral technologies to deal with the global energy and environmental challenges. The workshop is designed to offer computational scientists and engineers a realistic look at the opportunities and challenges in application of molecular modeling to addressing global energy and environmental problems.
Intellectual Merit: A group of young researchers and internationally distinguished scientists will be invited to discuss and envision the pivotal role that the computational research should play in transforming the fossil-fuel-based modern technologies to those based on sustainable energies and biomass feedstock. The event will be March 25-27 at the Palm Desert campus of the University of California in Riverside (UCR), an appealing and affordable venue for the conference adjacent to Palm Springs, California. The workshop is timed to coincide with the end of 239th ACS National Meeting & Exposition in San Francisco. One week ahead that, the March Meeting of the American Physical Society (APS) will be in Portland, Oregon. These two major international conferences provide an opportunity to invite prominent researchers including those from Europe and Asia to participate in the workshop. The first day of the workshop will be devoted to developments in energy research and computational needs that may help further progress. The second day will feature 10 invited speakers analyzing 10 most challenging problems in application of molecular modeling in the near future. With broad diversity and breadth of backgrounds, the workshop participants and invited speakers will cover different aspects of molecular modeling ranging from first-principle calculations to molecular simulations and phenomenological modeling. Their selection will reflect an emphasis on the near future applications of computational methods to energy and environment problems.
Broader Impacts: The workshop has impact in at least three areas. First, it stimulates debate and discussion among engineering scientists in the molecular modeling community on future research directions, and in particular the importance and impact of molecular modeling for experimental design and new industrial applications. Second, it provides valuable inputs into science policy thinking to support computational research to address key technological challenges. And third, it promotes interdisciplinary and international communications and collaborations in integrating different computational methods into a more directed and fruitful way of engineering. The workshop will also help to define new frontiers in molecular modeling research and transform efficient computational methods as a powerful tool for industrial applications
The NSF workshop took place in the Palm Desert Graduate Center of the University California at Riverside (UCR), Palm Desert, California from April 9 to 10, 2010. About 50 scientists and engineers, the majority from the US institutes, two from Great Britain, two from Germany, two from China, and one from Japan, participated in the two-day meeting. In parallel to the technical presentations and panel discussions, the workshop offered two public lectures, one delivered by Walter Kohn, a Nobel Laureate in Chemistry, and the other delivered by John Prausnitz, a National Medal of Science winner. These public lectures attracted an audience of over 200 people from the desert community; many of them are very interested in the future renewable energy research. The workshop was advertised in various national and international meetings including the websites of the American Physics Society, the American Chemical Society (ACS), and the Materials Research Society (MRS). The public lectures were co-organized with the UCR Bourns College of Engineering and the UCR Palm Desert Graduate Center. The event was announced to the Riverside and Palm Desert school districts, the local community colleges, and the local news papers. Because the desert community attracts many tourists during this time of the year, the well-received public lectures had broad impact beyond the local community. The technical program was composed of six sessions, covering not only recent advances but also future prospective of computational energy research and more importantly, their potential applications to the development of the next generation of solar fuels, fuel cells, biofuels, and energy-storage materials. Each session consisted of two keynote lectures followed by questions and answers and a panel discussion. While the keynote lectures were delivered by leading researchers in specific energy fields, the majority of panelists are junior faculty members or researchers in relative early stage of career who are eager to seek new research opportunities. The workshop had provided a unique forum for researchers in various disciplines of molecular modeling to explore the intersection of computational methods with energy and environmental research. It stimulated extensive debates and discussions on future computational research, and in particular on the importance and impact of molecular modeling for experimental design and industrial applications. Whereas many participants emphasized the importance of interdisciplinary and international collaborations to integrate various computational methods for better severing of engineering including future energy research, some participants argued that fundamental research activities should not be linked too closely with short-time practical concerns. The need of the NSF support to develop novel theoretical framework to address multiscale phenomena and shared computational facilities were also discussed. One of the greatest challenges highlighted by the participants of this workshop is concerned with the intellectual asymmetry of theory and experiment, i.e., whereas collaborative theoretical and experimental efforts are devoted toward common scientific goals, the lack of a mutual understanding on the technical details is common place. The situation can become frustrating in particular in dissipation of theoretical results for industrial-level applications. Such disconnection can be inhibitory to the scientific progress. Whereas the experimental ramifications of theoretical investigations have always been emphasized, the NSF should encourage the experimentalists to pinpoint the advances in fundamental acknowledge and to generate quantitative information that help theoretical developments. Another key recommendation from the participants of this workshop is formation of a shared platform for the current computational capabilities, in particular the distribution of computer software and simulation codes. The NSF may require that the PIs should follow a practice of making the computational codes publically available.
