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4 Chemical and Biochemical Reference Data Division SUMMARY The Chemical and Biochemical Reference Data Division (CBRDD) performs experimental, theoretical, and computational research on the identity and reactivity of chemical species, emphasizing data, information, and protocols for the identification of chemical and biochemical species. The CBRDD provides critical databases for research and industrial process design. Division programs fit well with national priorities and NIST focus areas. The CBRDD is a critical national and international resource. The division, in concert with the leadership of the Chemical Science and Technology Laboratory, has moved swiftly and thoughtfully to help meet urgent national and global challenges. The division’s databases are essential for process design in existing, nascent, and future industries. These databases are used heavily by researchers throughout industry, government laboratories, and academic institutions. The NIST Chemistry WebBook (a Web site [http://webbook.nist.gov/] used by scientists, engineers, educators, and the general public, which provides access to a range of physical and chemical property data on chemical species and reactions) receives more than 2 million views per month. The division’s research programs are addressing some of the most pressing problems of the present time: energy supply (biofuels) and utilization (combustion modeling); global climate change (atmospheric chemistry of global warming gases and aerosols, and possibly carbon cap-and-trade metrics); and health care (standards for diagnostic tests and for therapeutics). The groups within the division are working well with one another and with other divisions on problems of mutual interest. This is particularly evident in the testing of experimental data against theoretical results. The overall mood of CBRDD staff appears to be strongly positive, with researchers who are dedicated to maintaining and enhancing the international stature of NIST. The creation by the CSTL of Division 832 (CBRDD) from the Gaithersburg, Maryland, portion of CSTL’s Division 838 (Physical and Chemical Properties Division) appears to have been seamless. Researchers in Division 832 are pleased with the improved accessibility of management, and managers benefit from the reduction of travel between the Gaithersburg and the Boulder, Colorado, sites. The panel found numerous examples of continued and productive collaboration between the two sites. The work of the division is well focused and on target, and its quality, quantity, and impact are excellent. TECHNICAL MERIT The Chemical and Biochemical Reference Data Division is composed of 3 groups (Chemical Reference Data, Computational Chemistry, and Combustion and Kinetics), with 34 staff members (31 technical staff and 3 office support staff) and a number of postdoctoral associates and guest researchers. The division has 2 NIST Fellows and 1 Scientist Emeritus. The division’s operating budget is approximately $9.95 million (40 percent appropriated, 49 percent measurement services, and 8 percent from other agencies). In 2007, division 19

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researchers produced 25 publications and gave 9 talks and 5 poster presentations. In 2008, division researchers produced 21 publications and gave 33 talks (2 invited) and 4 poster presentations; 15 publications are in press, have been submitted for publication, or were published in 2009. Chemical Reference Data Group The Chemical Reference Data Group is providing a unique and highly valued service to scientists and engineers in all types of institutions worldwide. The group continually strives for accuracy and validation of its standard reference data (SRD), as well as the completeness and user-friendliness of its services such as the WebBook and its participation in InChI (International Chemical Identifier, an International Union of Pure and Applied Chemistry [IUPAC]-supported, molecular identification methodology). The Mass Spectral Library remains highly regarded and in demand by the professional community (academe, industry, government). Outside revenues from the library constitute 48 percent of the division’s total revenues from sales of standards. The proteomics project is forward looking, setting a goal of standardization of peptides and genetic markers similar to what has been achieved for simple molecules. The excellent collaboration with the theory group in constantly testing theory and experiment against each other and in the providing of data of established accuracy from both sources is a great strength of NIST’s contribution to research and to industrial process design. Computational Chemistry Group The Computational Chemistry Group has evolved into a group that provides essential information to support the experimental programs in the Combustion and Kinetics Group as well as providing the fundamental data and theoretical support to the data analysis groups doing fluid simulation studies in Boulder. The group has many overarching responsibilities in the Chemical and Biochemical Reference Data Division. It has technical expertise in the areas of quantum chemistry method development and of statistical mechanics. These areas allow breadth of coverage of a range of chemical problems that span from atomic to macroscopic scales. The group has made two significant advances: (1) it has developed a new Huckle- Density Functional Tight Binding method that has better parameterization and is more efficient for calculating molecular properties of large molecular systems, and (2) it has developed an efficient new method that can examine electron conductance in molecular systems. This advance has reduced computational times from months to minutes, and the software is platform-independent. In two areas, new personnel would assist the group in addressing problems related to NIST’s current mission. One area not fully covered by the group is expertise in dynamics of chemical processes. For example, a new hire in the area of quantum dynamics would provide an important bridge of expertise within the group as well as expand the kinds of problems that the Computational Chemistry Group can tackle within the division. Currently the group has expertise in density functional but not semi-empirical methods for the computation of fundamental properties of known accuracy for molecular systems larger than 50 atoms. 20

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Combustion and Kinetics Group The Combustion and Kinetics Group has maintained its historical excellence and has moved forward aggressively to meet the new challenges of the 21st century (e.g., programs on Real Fuels, Photochemistry of Global Warming Gases, and potentially the Chemistry of Atmospheric Aerosols). It is setting the standard for excellence and precision for shock-tube studies of combustion chemistry and for the reactions of hydroxyl (OH) radicals. The shock- tube studies of the decomposition of (present-day and alternative) fuel molecules and of the radicals so formed are critical for predicting the performance of fuels and engines for the future. The measurement of diffusion coefficients as well as reaction rate constants for both stable and reactive species is critical for the simultaneous treatment of chemical kinetics and turbulent flow in real engines. The production of a database for the pyrolitic decomposition of all linear hydrocarbons is a major contribution. The atmospheric chemistry of global warming gases, especially their reactions with OH, must be modeled accurately in order to predict global climate. The careful measurements of rate constants for reactions over the full range of atmospheric temperature and pressure are another major contribution of this group. The proposed work on aerosols for potential assessments of global warming should be pursued vigorously. The aerosols field is badly in need of measurement techniques and standards. Aerosols are a serious missing piece in models of atmospheric chemistry for both global warming and air pollution and are important in the performance of combustion engines. The group’s Gas Phase Kinetics Database is heavily used and will have great value for many applications in coming decades. Although it is very useful in its present form, it is a compendium (no evaluation) that would benefit from evaluation to prune out mistakes and from some work to add more data. An increase in effort level would have substantial value. With respect to metrics, the CBRDD reported 20 journal articles published in calendar year 2008 by its staff, which includes 21 PhDs. There were 32 talks and presentations at meetings, only 2 of which were noted as invited. Members of the division were not among the award recipients reported by the CSTL. For the division, and for the CSTL overall, there should be more emphasis on refereed publications and on invited talks. There also should be more effort made to encourage staff to pursue, and to help them attain, external awards. Many staff members should be fellows of the American Physical Society, the American Association for the Advancement of Science, the American Chemical Society, and numerous other professional organizations. Awards from such organizations are useful stepping stones to other national professional awards. INFRASTRUCTURE Access to the databases of the CBRDD is interrupted by network shutdowns, which happen unpredictably, for periods of time as long as 6 to 12 hours. These interruptions limit access to the database for reference by the outside community and by the staff for making necessary upgrades to the database. These databases are used internationally and must operate with 100 percent reliability “24/7”; anything less is a serious blemish on the credibility of the United States as a technology leader among nations. 21

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The Chemical Reference Data Group is adequately staffed and supported. The laboratories appear to be in very good repair and well maintained. Equipment for the group is leading edge (e.g., Ion Trap/Quadrupole Time of Flight) and in good working order. There are, however, significant opportunities for important improvements in some of the databases, a number of which are supported by a 0.5 FTE or less effort. The overall effort level on the databases in the division might be improved by more positive recognition for these activities by NIST management. The Computational Chemistry Group could use two new staff members to help it address problems related to the dynamics of chemical systems and to provide accurate fundamental property information for large chemical systems. These two hires would help the group meet its overarching responsibility for providing accurate data for groups within the division. The instrumentation and personnel for conducting shock-tube experiments have almost entirely fallen out of use in the United States. This experimental tool, in the hands of the Combustion and Kinetics Group, is the way to obtain quantitative chemical information at combustion temperatures and pressures. Historically, shock tubes have been a laborious and imprecise way to obtain reaction rate constants and mechanisms. Therefore, it is critical to provide the best possible equipment for tackling 21st century combustion and atmospheric chemistry problems. The new shock tube designed for studying soot and polyaromatic hydrocarbon (PAH) formation in combustion should be of the highest priority. Equipment is needed for new experiments in order to provide measurement standards for aerosols and data on aerosol chemistry, particularly as it relates to climate change. This is a high priority for NIST’s mission. The 1960s buildings of the CSTL are badly in need of renovation, which should be funded promptly. If this is not done, a great deal of time and money will be wasted in attempting to operate safely and productively with dysfunctional building systems. Scientists should be an integral part of the design effort so that research can be carried out safely and efficiently in compliance with modern standards. OBJECTIVES AND IMPACT The expressed goals of the Chemical and Biochemical Reference Data Division include the following:  Provide databases on the properties, thermodynamics, reactivity, and rate constants for chemical species, from atoms and small molecules to biological molecules and nanoparticles;  Distribute electronic databases and software in a manner that is convenient to NIST’s customers;  Establish validated databases for peptides and proteins to enhance proteomics research and development;  Use theory and experiment to improve the understanding of the underlying physics and chemistry of peptide ion fragmentation in order to provide more robust procedures for inferring the identity of a peptide ion from the masses and abundances of its fragments; 22

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 Work with the IUPAC to perfect the InChI data standard;  Provide quantitative and accurate data from theory and new experiments that complement and test existing experimental data;  Provide theoretical support for NIST work in data evaluation and chemical property measurements;  Provide state-of-the-art theoretical tools that are tested against the best experimental data to establish their accuracy and reliability;  Develop resources to provide guidance to non-experts on theoretical methods;  Provide databases and tools for chemical reaction rates and transport processes for atmospheric and combustion chemistry modeling to support the design of new combustion engines, efficient combustion equipment, and effective climate change reduction strategies, and the study of atmospheric pollution. Support applications to alternative fuels and global warming; and  Provide a consistent, high-quality compilation of solvation thermodynamics data for a set of pure fluids. The potential impact of success in the CBRDD’s research areas is critically important to the nation with respect to the areas of energy, climate change, and health. There are several examples in the division of research programs that could have a very large impact. The Computational Chemistry Database is an important resource for researchers. It has become an essential database of computational chemical information for many chemical species for which experimental data are lacking. One of the challenges to people in universities and industry who want to use the Computational Chemistry Database is that of obtaining access to it. The Computational Chemistry Database should be integrated with the WebBook database. Currently they are only loosely integrated; together on the same platform, however, they would provide users with a more powerful tool. As a temporary measure, both the WebBook database and Computational Chemistry Database could be displayed on the same Web page as a resource of chemical property information for users from universities and industry. It may be beneficial to merge the Process Informatics Mode (PrIMe) database at the University of California, Berkeley, into the WebBook as well. Work on the identification and characterization of peptides and proteins could have a significant impact on the research on proteomics and its ultimate usefulness in health care. Theoretical work on the decomposition of explosives in the solid phase is particularly impressive, since 30 years of extensive experimental efforts have failed to provide an understanding of this chemistry. The results are valuable, not only in the public safety and security program, but also more broadly for all military and civilian uses of explosives and energetic materials. The collection of shock-tube rate-constant data to build a rate-constant database for the pyrolytic decomposition of all linear hydrocarbons is an exceptional accomplishment for its basic scientific elegance and its practical value in designing combustion systems and evaluating the environmental impact of alternative fuels. The temperature-dependent OH reaction-rate data for global warming gases are an essential component of predictive models of climate change. 23

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CONCLUSIONS The panel presents the following conclusions and recommendations with respect to the work of the Chemical and Biochemical Reference Data Division. The leadership of the division (that of the division chief and the group leaders) is very good; it demands high-quality work and continuous productivity, supports its staff, and maintains a positive outlook. The work of the division is well focused and on target; its quality, quantity, and impact are excellent. Though there are some gaps (for example, the overall database effort and the Computational Chemistry Group), the professional staffing is very good; the scholarship and dissemination (publication and databases) of internal work is high-level; with two NIST Fellows, the division’s excellence is recognized. Additional personnel should be considered for the Computational Chemistry Group and the Chemical Reference Data Group. Renovations of the buildings occupied by the division should be completed promptly. Important equipment for shock-tube and aerosol work should be provided. An information technology policy change at the NIST level is required in order to prevent interruptions to the servers that support the databases and WebBook. The Computational Chemistry Database should be integrated with the WebBook database. With the substantial number of new projects, the new administration’s priorities, and the improved budget, a more comprehensive strategic planning exercise is warranted, preferably together with all of the CSTL and NIST. 24