Fluorine molecular system simulations

David A. Dixon is a Battelle fellow in the Fundamental Science Directorate at the Pacific Northwest National Laboratory (PNNL), where he previously served as associate director for theory, modeling, and simulation at the William R. Wiley Environmental Molecular Sciences Laboratory. His main research interest is the use of numerical simulation to solve complex chemical problems with a primary focus on the quantitative prediction of molecular behavior. He uses numerical simulation methods to obtain quantitative results for molecular systems of interest to experimental chemists and engineers with a specific focus on the design of new materials and production processes. Before moving to PNNL, he was research fellow and research leader in computational chemistry at DuPont Central Research and Development (1983-1995) and a member of the Chemistry Department at the University of Minnesota, Minneapolis (1977-1983). He earned his B.S. in chemistry from the California Institute of Technology and his Ph.D. in physical chemistry from Harvard University, where he served as a junior fellow of the Society of Fellows, Harvard University. He is a fellow of the American Association for the Advancement of Science, and a fellow of the American Physical Society. He is a recipient of the 1989 Leo Hendrik Baekeland Award presented by the American Chemical Society, the Federal Laboratory Consortium Technology Transfer Award (2000), and the 2003 American Chemical Society Award for Creative Work in Fluorine Chemistry. 

Apart from crystalline phases, various glassy solid F conductors have also been developed. A glass in the ZrF4-BaF2 system, the first example of such conductors, exhibits a conductivity of 10" S cm" at 200°C.2 Extensive studies have been performed with this system, including short-range stractural analyses, T NMR, simulation based on molecular dynamics, etc. According to the results, there are basically two kinds of fluorine ions, i.e., a... 

For such measurements, we model the considered systems as two spherical, molecularly smooth, glass particles with radius R of 1-1.5 mm, with hydrophobized surfaces methylated surfaces, simulating hydrophobic parts of HS, and fluorinated surfaces, simulating hydrophobic part of FS, in various hydrocarbon and fluorocarbon media (HL, FL). Practically, only dispersion interactions take place in these systems, making their quantitative consideration particularly definite - uncomplicated by combination with various polar components [16, 31, 32]. The cohesion force p between these two particles is measured by a device based on the magneto-electric dynamometer, similar to the apparatus used in experiments with droplets [15, 23, 33]. 

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