Berlin 2008 – wissenschaftliches Programm
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SYMS: Symposium Modern developments in multiphysics materials simulations
SYMS 2: Modern developments in multiphysics materials simulations II - Poster (joined by SYEC posters)
SYMS 2.2: Poster
Donnerstag, 28. Februar 2008, 18:30–19:30, Poster F
Quantized density-functional theory for molecular fluids in nanoporous — •Thomas Heine1, Sergei Yurchenko1, Aliezer Martinez1, and Serguei Patchkovskii2 — 1Institut für Physikalische Chemie und Elektrochemie, TU Dresden, D-01069 Dresden, Germany — 2Steacie Institute for Molecular Sciences, NRC Canada, 100 Sussex Drive, Ottawa, Ontario, K1A 0R6 Canada
In this contribution we present an extension of the density functional theory of liquids to quantized liquids at finite temperatures (QLDFT). Following the Kohn-Sham partitioning of the total energy, we introduce a reference fluid of non-interacting particles obeying Boltzmann statistics. The role of the exchange-correlation (XC) functional is played by the effects of inter-particle interactions. We incorporate the effects of inter-particle interactions and deviations from Boltzmann statistics into the exchange-correlation (XC) functional. We extract the local-density approximation (LDA) expression for the XC functional from experimental data for uniform hydrogen fluids. We implemented QLDFT using real-space discretization and sparse matrix techniques. The code exhibits linear scaling with the system size and an essentially perfect parallel scaling.
We applied this theory to evaluate the hydrogen storage capacities of nanoporous materials. A promising approach to increase storage densities is adsorption of molecular hydrogen in nanoporous environments, where quantum effects may become significant, even at near-room temperatures. We show that with our simplified approach one can study a large variety of systems - both model and real - at equal footing.