Plenary Lecture

Plenary Lecture

Molecular Simulation and Experimental Approaches to Molecules and Ions Confined in Hydrophobic Solid Nanospaces for Sustainable Engineering

Professor Katsumi Kaneko
Graduate School of Science
Chiba University, Japan

Abstract: Nanoporous solids such as activated carbon fiber (ACF), single wall carbon nanotube(SWCNT), double wall carbon nanotube(DWCNT), single wall carbon nanohorn(SWCNH), and metal organic framework (MOF) s have nanoscale spaces offering the deep interaction potential wells for molecules and ions, which can be helpful to construct sustainable technology. In this lecture, unusual adsorption behaviors for molecules and ions which have been shown with experimental techniques and molecular simulation.
Even supercritical gas molecules of H2 and CH4 are physically adsorbed predominantly in the nanospaces of ACF, SWCNT, and DWCNT above the bulk critical temperature, giving their dense states comparable to the bulk liquid or solid phase.?Typical examples will be presented. Reactivated ACF shows superior adsorptivity for supercritical CH4: 190 vol.% at 3.5 MPa and 303 K is larger than the DOE target value (180 vol.%). The relationship between supercritical H2 adsorptivity and nanostructure will be given: DWCNT shows better adsorptivity than SWCNT and intercalation of C60 enhances the adsorptivity of SWCNT due to increase of the interstitial nanoporosity. The nanospaces show a marked quantum molecular sieving effect for H2 and D2, which are evidenced for SWCNH, SWCNT, and Cu-MOF with quantum grand canonical Monte Carlo simulation.
Water adsorption in nanogate-donated SWCNH indicates the new mechanism of cluster-chain-cluster on penetration of 0.4 nm-gate of the SWCNH wall. This mechanism is supported by molecular dynamics.
The effect of addition of organic electrolytes on the structure of organic solvent propylene carbonate (PC) was examined by synchrotron X-ray and reverse Monte Carlo simulation; addition of the electrolytes promotes orientation of PC molecules in the slit nanospaces of 1 nm in width.

Brief Biografy of the Speaker:
Katsumi Kaneko is a professor of chemistry (physical chemistry), Department of Chemistry, Graduate School of Science, Chiba University. He received Dr. of Science from University of Tokyo. He developed new characterization methods for nanoporous materials and elucidated adsorption states of molecules and ions; he applied molecular and solid state sciences to adsorption to establish nanospace molecular science.
He has been an Editor of Adsorption Science and Technology and currently on the Advisory Board of several international journals such as Carbon, Journal Experimental Nanoscience, Adsorption, and the Journal of Porous Materials, and has been elected to a directorship of the Chemical Society of Japan, whilst he has previously been a Chairman of the Division of Colloid and Interface Chemistry of the Chemical Society of Japan, and President of the International Adsorption Society (2005-2008).
His work has been reported in more than 380 international journal papers and more than 40 invited international conference presentations, and has been recognized by an award from the Chemical Society of Japan in 1999 and by the American Carbon Society, who awarded him the Charles E. Pettinos Award in 2007.




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