About: Computer modeling of structural, dynamical and transport properties of fluids in nanospace     Goto   Sponge   NotDistinct   Permalink

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Description
  • We will study the behavior of fluids in the nanospace, solid-liquid interface (metal oxide-aqueous solution) and nanoporous carbons (activated carbons and carbon nanotubes), by equilibrium and nonequilibrium molecular simulations to provide structural, dynamical and transport properties of fluids in nanoconfinement. At solid-liquid interfaces, the simulation results for dynamics of water molecules will be linked with quasielastic neutron scattering; the space-dependent shear viscosity and the dielectric properties will be linked with electrophoretic data. We will further develop a method for determination of local, space-dependent permittivity in inhomogeneous systems. In the case of nanoporous carbons, we will adopt the methods for calculating local, space-dependent diffusivity and shear viscosity of pure fluids to slit and cylindrical nanopores, develop a method for determination of space-dependent shear viscosity of fluid mixtures from computer simulations, and simulate the structural, dynamical and transport properties of industrially important fluid mixtures in carbon nanopores. (en)
  • Získat počítačovými simulacemi strukturní, dynamické a transportní vlastnosti tekutin na rozhraní pevná látka-kapalina a v nanoporézních uhlíkových materiálech. Vyvinout metody pro stanovení lokálních dynamických a dielektrických vlastností v nehomogenním prostředí.
Title
  • Computer modeling of structural, dynamical and transport properties of fluids in nanospace (en)
  • Počítačové modelování strukturních, dynamických a transportních vlastností tekutin v nanorozměrech
skos:notation
  • GA203/08/0094
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  • karbonové nanotrubičky; tekutiny v nanorozměrech; rozhraní pevná látka-vodný roztok (en)
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  • Řešení projektu proběhlo výtečně, jak z hlediska odborného tak i z hlediska čerpání finančních prostředků. (cs)
  • The project was excellent, both in terms of expertise and in terms of disbursement of funds. (en)
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  • tekutiny v nanorozměrech
  • karbonové nanotrubičky
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