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Physical Sciences and Mathematics Commons™
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Full-Text Articles in Physical Sciences and Mathematics
Radicals, Metals And Magnetism, David J R Brook
Radicals, Metals And Magnetism, David J R Brook
Faculty Publications
The interaction between unpaired electrons governs many physical properties of materials. Although in a fundamental sense the interaction is simple, a full understanding of the interaction in molecular systems is complicated by the presence of other bonding and non-bonding electrons. The resulting many body problem is very challenging. Nevertheless, much qualitative understanding can be obtained from applying simple molecular orbital theory and considering only the partly filled orbitals. The resulting model can be used to describe existing diradical and metal-radical systems and also has predicative value in the search for molecular magnets and design of nanoscale devices.
Cell Size Dependence Of Transport Coefficients In Stochastic Particle Algorithms, Alejandro Garcia, F. Alexander, B. Alder
Cell Size Dependence Of Transport Coefficients In Stochastic Particle Algorithms, Alejandro Garcia, F. Alexander, B. Alder
Faculty Publications
Using the Green–Kubo theory, the dependence of the viscosity and thermal conductivity on cell size is obtained explicitly for stochastic particle methods such as direct simulation Monte Carlo (DSMC) and its generalization, the consistent Boltzmann algorithm (CBA). These analytical results confirm empirical observations that significant errors occur when the cell dimensions are larger than a mean free path.