National Institute of Advanced Industrial Science and Technology

About: National Institute of Advanced Industrial Science and Technology is a government organization based out in Tsukuba, Ibaraki, Japan. It is known for research contribution in the topics: Catalysis & Thin film. The organization has 22114 authors who have published 65856 publications receiving 1669827 citations. The organization is also known as: Sangyō Gijutsu Sōgō Kenkyū-sho.

Multi-property fitting and parameterization of a coarse grained model for aqueous surfactants

Abstract: A new systematic approach to build coarse-grained (CG) molecular models for surfactants/water systems is proposed. A step-by-step approach using several molecular systems for the parameterization makes the CG model versatile and transferable. The intramolecular bond potentials are determined to reproduce the bond and angle distributions obtained from all-atom (AA) molecular dynamics (MD) simulations. A careful choice of the potential function for nonbonded interactions is essential for better structural properties. Density and surface/interfacial tension data are used for parameter fitting, because these thermodynamic properties are of key importance in characterizing the self-organized surfactant structure. Solvation (hydration) and transfer free energies, which play an essential role in determining the partition of solute molecules, are also taken into account in the model.

Relating atomic-scale electronic phenomena to wave-like quasiparticle states in superconducting Bi2Sr2CaCu2O8+delta.

Abstract: The electronic structure of simple crystalline solids can be completely described in terms either of local quantum states in real space (r-space), or of wave-like states defined in momentum-space (k-space). However, in the copper oxide superconductors, neither of these descriptions alone may be sufficient. Indeed, comparisons between r-space and k-space studies of Bi2Sr2CaCu2O8+delta (Bi-2212) reveal numerous unexplained phenomena and apparent contradictions. Here, to explore these issues, we report Fourier transform studies of atomic-scale spatial modulations in the Bi-2212 density of states. When analysed as arising from quasiparticle interference, the modulations yield elements of the Fermi-surface and energy gap in agreement with photoemission experiments. The consistency of numerous sets of dispersing modulations with the quasiparticle interference model shows that no additional order parameter is required. We also explore the momentum-space structure of the unoccupied states that are inaccessible to photoemission, and find strong similarities to the structure of the occupied states. The copper oxide quasiparticles therefore apparently exhibit particle-hole mixing similar to that of conventional superconductors. Near the energy gap maximum, the modulations become intense, commensurate with the crystal, and bounded by nanometre-scale domains. Scattering of the antinodal quasiparticles is therefore strongly influenced by nanometre-scale disorder.

Ferroelectricity and polarity control in solid-state flip-flop supramolecular rotators.

Abstract: Molecular rotation has attracted much attention with respect to the development of artificial molecular motors, in an attempt to mimic the intelligent and useful functions of biological molecular motors. Random motion of molecular rotators—for example the 180∘ flip-flop motion of a rotatory unit—causes a rotation of the local structure. Here, we show that such motion is controllable using an external electric field and demonstrate how such molecular rotators can be used as polarization rotation units in ferroelectric molecules. In particular, m-fluoroanilinium forms a hydrogen-bonding assembly with dibenzo[18]crown-6, which was introduced as the counter cation of [Ni(dmit)2]− anions (dmit2−=2-thioxo-1,3-dithiole-4,5-dithiolate). The supramolecular rotator of m-fluoroanilinium exhibited dipole rotation by the application of an electric field, and the crystal showed a ferroelectric transition at 348 K. These findings will open up new strategies for ferroelectric molecules where a chemically designed dipole unit enables control of the nature of the ferroelectric transition temperature. Molecular rotors have seen considerable interest as functional molecules on surfaces or for applications as memory devices. However, it is now shown that molecular rotation may also be used to induce ferroelectricity in a molecule.

Oxide Thermoelectric Materials: A Nanostructuring Approach

Abstract: Thermoelectric power generation technology is now expected to help overcome global warming and climate change issues by recovering and converting waste heat into electricity, thus improving the total efficiency of energy utilization and suppressing the consumption of fossil fuels that are supposedly the major sources of CO2 emission. Thermoelectric oxides, composed of nontoxic, naturally abundant, light, and cheap elements, are expected to play a vital role in extensive applications for waste heat recovery in an air atmosphere. This review article summarizes our previous and ongoing studies on SrTiO3-based materials and further discusses nanostructuring approaches for both SrTiO3 and CaMnO3 materials. ZnMnGaO4 is taken as a model case for constructing a self-assembled nanostructure. The present status of thermoelectric oxide module development is also introduced and discussed.