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Technical Talks for 18 January 2011 Speaker Institute Title One line Speaker Bio Abstract Computations and Characterisation Dr. Marc ICES Garland Dr. Michael Sullivan IHPC Spectroscopic Measurements and Analysis For Syntheses and Authentication How Can Computational Chemistry Help ME? This talk will focus on unique techniques developed at ICES for understanding process chemistry quickly. This approach can be similarly used to address authenticity issues of commercial products. The talk will introduce a range of computational chemistry tools and how they can be used to solve chemical problems. Marc Garland studied chemical engineering and received his Ph.D. from the Swiss Federal Institute of Technology in Zurich. Thereafter, he did a postdoc in the Central Research labs of Ciba Geigy AG in Basel and then returned to the ETH-Zurich as Oberassistent (lecturer). He was Associate Professor at the National University of Singapore. He is currently the team leader for the Advanced Reaction Engineering, Process Analytics and Chemometrics group in ICES. Dr. Sullivan is a computational chemist who spent the early part of his life in Minnesota USA where he received his B.A. cum laude in chemistry with All College Honors from St. John’s University in 1995 and then his Ph.D. from the University of Minnesota for his work in In situ spectroscopic measurements of chemically reactive systems can provide considerable insight into process chemistry. At ICES, syntheses are routinely subjected to simultaneous FTIR and Raman measurements. Typically, thousands of spectra are measured, and then subjected to band-target entropy minimisation (BTEM), a software developed by ICES researchers. This provides the pure component spectra of the species present as well as their concentrations. Often species at very low concentrations, i.e. 1ppm, can be identified. A similar approach using spectroscopic microscopy can be taken to address authentication issues. Examples of both are provided. Computer simulation techniques can help research and production in many ways. Determining the mechanism behind experimental phenomenon, designing new materials and products, and troubleshooting are just a few examples. We use computers to determine chemical properties, including structures and
Speaker Institute Title One line Speaker Bio Abstract computational chemistry with Dr. Christopher Cramer in 2000. He then moved to the Australian National University to work as a post-doctoral fellow with Leo Radom for two and a half years. From there, he spent a year at the Singapore-MIT Alliance and then to the Institute of High Performance Computing (IHPC) where he has been since 2004. He is currently the Deputy Programme Manager for the Computational Materials Science and Engineering Programme and also holds an adjunct position in the Chemistry Department at the National University of Singapore. Dr. Marco Klahn IHPC How Molecular Simulations Help to Predict Fundamental Properties of Ionic Liquids This talk will share how to use our computational toolbox for multi-scale simulations. For this work, we apply it to ionic liquids. Dr. Klahn obtained in 1999 a Master’s degree at the University of Dortmund, Germany, in Physics, and in 2003 a Ph.D. at the University of Bochum, Germany, in the field of theoretical Biophysics. For his doctoral thesis he developed a method to simulate IR spectra of charged protein substrates. Subsequently, Dr. Klahn joined Prof. Arieh Warshel’s lab at the University of Southern California, Los Angeles, as a Research Fellow, working in the field of computational chemistry and enzymology. His research activities energies. With an increase in computer technology and more robust algorithms, computational chemistry is a more viable option for molecular study. In this talk, I will review some of the techniques used in computational chemistry and highlight how these techniques can be used to solve your problems. Ionic liquids (IL) are molten salts with extraordinarily low melting points below 100 °C or even below room temperature. ILs are characterised by unique properties such as negligible volatility, high thermal and chemical stability, a large ion conductivity and favorable solvation properties for instance. It has been demonstrated in numerous experiments that even small variations of the constituting ions can change most of the IL properties over a wide range of values. A fundamentally important property of ILs is the dependence of their behavior on the particular ions that constitute it and the
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