The "Pan American Advanced Study Institutes" (PASI) Program, is a jointly supported initiative between the Department of Energy (DOE) and the National Science Foundation (NSF). Pan American Advanced Studies Institutes are short courses of two to four weeks duration, involving lectures, demonstrations, research seminars and discussion at the advanced graduate and post-doctoral level. PASIs aim to disseminate advanced scientific and engineering knowledge and stimulate training and cooperation among researchers of the Americas in the mathematical, physical, and biological sciences, and in engineering fields. Whenever feasible, an interdisciplinary approach is recommended.

The advent of affordable computer hardware, the ability to build one's own supercomputer (Beowulf) has made Computational Nanotechnology, i.e. computer modeling and simulation of molecular based components and devices for applications to nanotechnology, a topic of interest for postdoctoral and advanced graduate students around the world. Latin America is no exception. These Latin American research efforts will greatly benefit by direct interaction and exposure to advanced studies at a US institution. At the same time it is important to extend this opportunity to other institutions of higher education in the US (e.g., San Francisco State University, CalState) and to be inclusive of underrepresented minorities in research (Howard and Jackson State). The PASI workshop will help support such efforts, and the spillovers over other practical areas of research (industrial robotics, applications of massively parallel computing, computer science). It will encourage Latin American scientists through meetings with their US counterparts that may result in future collaborations. Additionally, the workshop seeks to impact day-to- day industrial applications of computational chemistry in oil producing countries, such as Mexico. Success in this area has broader implications to their national economy as well as to the geopolitical interest of the US. Cheaper and more stable sources of energy, through enhanced oil recovery for instance, are the main focus of computational efforts in Mexico. The use of commercial software dominates this area of research. A deeper understanding of the theory behind these computational tools can help enhanced the chances of success in oil field (upstream) and refinery (downstream) applications.

The multi-scale modeling strategy (Figure 1) of the host institution, the Materials and Process Simulation Center (MSC) at Caltech, will provide the conceptual framework for the proposed workshop. The MSC has extensive experience and a distinguished track record in applying this strategy to outstanding problems in molecular engineering, bioengineering and nanotechnology 1-4. The MSC has pioneered the use of in-house developed computational chemistry codes, and commercialized versions of these, through numerous multi-year partnerships with the oil industry (Exxon, Chevron, BP, Saudi Aramco) and through multi-year funded projects from DoE, DoD and NSF. The workshop will especially encourage papers and lectures on computational methods to be applied towards chemical synthesis of molecular components and/or fabrication and assembly of devices incorporating molecular components, papers and lectures reporting progress in molecular computer aided design and molecular structure elucidation in support of oil chemistries (asphaltenes, specialty chemicals, corrosion, scale, wax inhibitors, and computational evaluation of surfactants for enhanced oil recovery). Papers on massively parallel molecular dynamics formulations; suitable for the simulation of large molecular assemblies as well as multi-scale (Quantum to molecular dynamics, coupled particle/continuum) simulation methods will also be part of this workshop.

Figure 1: Multi-Scale Hierarchical Approach to Computational Nanotechnology and Molecular Engineering

 

Although individual scientists generate high quality original research, the multi- and interdisciplinary natures of some problems require the intervention of teams of scientists. Cross-pollination in science is an essential component in academic environments around the US. This is also our experience in computational science. A critical mass of five or more scientists working in concert on hard problems often makes fast and steady progress. Specific fields such as advanced semiconductors, drug design, bioengineering, and materials science have found this multi-disciplinary approach effective. Progress is usually needed where the various disciplines intersect. This cross-pollination between disciplines will prove a major asset when developing new ideas towards nanotechnology. In particular for developing countries, given that the number of researchers in academia is low, and hence peers within a single field are limited as compared to technologically developed countries, participation in international workshops is of great benefit. The relationships established at such meetings can last a professional lifetime and lead to new ideas in the field. This is not a one-way door by any means. We expect to benefit greatly from the ideas of some, if not most, of the participants to this workshops. For example, a great deal of progress has been made in the development of algorithms for the simulation of large numbers of particles on computer clusters, algorithms which when implemented in the massively parallel computer architectures in the US can prove to be of great value to our own research. A second broad impact of the Nanotechnology and Molecular Engineering PASI workshop is related to the dissemination of theory and the conceptual framework behind computer modeling of physical systems. It is often the case that researchers in Latin America rely too heavily on commercial software for their modeling needs. Commercial software is often not accompanied by complete scientific documentation and thus prevents a full-knowledge of the theoretical/numerical approximations being used. Having a molecular-simulation-trained individual in these countries will broaden the possibilities to solve problems related to indigenous technological problems. Such is the case in the heavy oil production and processing oil industry in Mexico, a problem of critical importance to Mexico and to the US as its major oil importer. The PASI workshop should enhance the ability of these scientists to use the commercial software they have invested in while helping to prevent its misuse.

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