Computer modeling of structural, dynamical and transport properties of fluids in nanospace
Project goals
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 dielectricproperties 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.
Keywords
karbonové nanotrubičkytekutiny v nanorozměrechrozhraní pevná látka-vodný roztok
Public support
Provider
Czech Science Foundation
Programme
Standard projects
Call for proposals
Standardní projekty 11 (SGA02008GA-ST)
Main participants
—
Contest type
VS - Public tender
Contract ID
203/08/0094
Alternative language
Project name in Czech
Počítačové modelování strukturních, dynamických a transportních vlastností tekutin v nanorozměrech
Annotation in Czech
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.
Scientific branches
Completed project evaluation
Provider evaluation
V - Vynikající výsledky projektu (s mezinárodním významem atd.)
Project results evaluation
The project was excellent, both in terms of expertise and in terms of disbursement of funds.
Solution timeline
Realization period - beginning
Jan 1, 2008
Realization period - end
Dec 31, 2011
Project status
U - Finished project
Latest support payment
Apr 16, 2011
Data delivery to CEP
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data delivery code
CEP12-GA0-GA-U/02:2
Data delivery date
May 2, 2016
Finance
Total approved costs
2,044 thou. CZK
Public financial support
2,044 thou. CZK
Other public sources
0 thou. CZK
Non public and foreign sources
0 thou. CZK
Basic information
Recognised costs
2 044 CZK thou.
Public support
2 044 CZK thou.
100%
Provider
Czech Science Foundation
CEP
CF - Physical chemistry and theoretical chemistry
Solution period
01. 01. 2008 - 31. 12. 2011