Tuesday, 15th of December 2016 at 1:00 pm, Hallwachsstr. 3, Seminar room
High-Performance Computing and Multi-Scale Simulations: Predictions for Excited Electrons and Ultrafast Electron-Ion Dynamics in Complex MaterialsThe success of novel molecular and material design depends on a comprehensive understanding of inherent atomic/molecular properties, interatomic/molecular interactions, and dynamic/transport properties of molecular/material systems. Here I elaborate on the interplay between theory and experiment to design superfunctional carbon-based nanomaterials and nanodevices. These include intriguing organic nanostructures, large-scale graphene, and functionalized carbon hybrid materials for energy harvesting, fuel cells, gas storage, water remediation, and medical treatment. Assembling phenomena of diverse nanostructures and utilization of the resulting unusual functional characteristics as devices are addressed. Selective sensing of fullerenes and fluorescence-sensing of RNA over DNA are achieved with π+-π, π-π interactions and charged hydrogen bonding. The temperature-driven transient molecular gating in covalent organic molecular frames can store gaseous molecules in ordered arrays toward unique collective properties. Using self-assembled nano-scale lenses, hyper-resolution phenomena showing near-field focusing and magnification beyond the diffraction limit are manifested Intriguing nanophotonics phenomena is also addressed. I will also elaborate on a recent development of Pt nanoclusters and nanodendrites in a genomic-double-stranded-DNA/reduced-graphene-oxide. Compared to state-of-the-art catalysts, the as-synthesized hybrid materials display outstanding catalytic activities toward the oxygen reduction reaction (ORR). Moreover, the hybrid exhibited a constant mass activity for the ORR over a wide pH range 1-13. Super-paramagnetisim was exploited to remediate water with magnetite in graphene. I also discuss electron/spin transport phenomena in molecular electronic/spintronic devices and super-magnetoresistance of graphene nanoribbon spin valves using non-equilibrium Green function theory plugged in density functional theory. By utilizing Fano-resonance driven 2-dimensional molecular electronics spectroscopy using graphene nanoribbon, the hyper-sensitive quantum conductance spectra of a graphene nanoribbon placed across a fluidic nanochannel can lead to fast DNA sequencing including cancerous methylated nucleobases detection. Along with this line, the development of attosecond spectroscopy to detect electronic motions in attosecond timescale is addressed. Finally, collective properties of liquids and solids are discussed based on ab initio many body molecular dynamics simulations. Phase transitions of materials and the limits of superheating and supercooling of vapor are studied with Monte Carlo simulations using microscopic models with configurational enthalpy as the order parameter so that water can be harvested in dry and hot conditions.
See announcement for more details
Tuesday, 15th of December 2016 at 1:00 pm, Hallwachsstr. 3, Seminar room
High-Performance Computing and Multi-Scale Simulations: Predictions for Excited Electrons and Ultrafast Electron-Ion Dynamics in Complex MaterialsThe success of novel molecular and material design depends on a comprehensive understanding of inherent atomic/molecular properties, interatomic/molecular interactions, and dynamic/transport properties of molecular/material systems. Here I elaborate on the interplay between theory and experiment to design superfunctional carbon-based nanomaterials and nanodevices. These include intriguing organic nanostructures, large-scale graphene, and functionalized carbon hybrid materials for energy harvesting, fuel cells, gas storage, water remediation, and medical treatment. Assembling phenomena of diverse nanostructures and utilization of the resulting unusual functional characteristics as devices are addressed. Selective sensing of fullerenes and fluorescence-sensing of RNA over DNA are achieved with π+-π, π-π interactions and charged hydrogen bonding. The temperature-driven transient molecular gating in covalent organic molecular frames can store gaseous molecules in ordered arrays toward unique collective properties. Using self-assembled nano-scale lenses, hyper-resolution phenomena showing near-field focusing and magnification beyond the diffraction limit are manifested Intriguing nanophotonics phenomena is also addressed. I will also elaborate on a recent development of Pt nanoclusters and nanodendrites in a genomic-double-stranded-DNA/reduced-graphene-oxide. Compared to state-of-the-art catalysts, the as-synthesized hybrid materials display outstanding catalytic activities toward the oxygen reduction reaction (ORR). Moreover, the hybrid exhibited a constant mass activity for the ORR over a wide pH range 1-13. Super-paramagnetisim was exploited to remediate water with magnetite in graphene. I also discuss electron/spin transport phenomena in molecular electronic/spintronic devices and super-magnetoresistance of graphene nanoribbon spin valves using non-equilibrium Green function theory plugged in density functional theory. By utilizing Fano-resonance driven 2-dimensional molecular electronics spectroscopy using graphene nanoribbon, the hyper-sensitive quantum conductance spectra of a graphene nanoribbon placed across a fluidic nanochannel can lead to fast DNA sequencing including cancerous methylated nucleobases detection. Along with this line, the development of attosecond spectroscopy to detect electronic motions in attosecond timescale is addressed. Finally, collective properties of liquids and solids are discussed based on ab initio many body molecular dynamics simulations. Phase transitions of materials and the limits of superheating and supercooling of vapor are studied with Monte Carlo simulations using microscopic models with configurational enthalpy as the order parameter so that water can be harvested in dry and hot conditions.
See announcement for more details
