論文

High-performance organic energy storage has attracted much interest as a future battery. Organic anode has been developed as an alternate of graphite in the past decade. However, the design strategies are not fully studied for further development. The present work shows experiment-oriented materials informatics (MI) for efficient exploration of design strategy and new compounds for an active material of high-performance organic anode. A few important factors to achieve high specific capacity are extracted from training dataset containing experimentally measured specific capacity, calculation results, and literature data of the model compounds using sparse modeling, an informatics approach. Although the prediction model is not sufficiently accurate, the model assists in exploration of new compounds in combination with experience and intuition of experimental scientists. New compounds with high specific capacity, such as 227 mA h g–1 at 100 mA g–1 for benzo[1,2-b:4,5-b′]dithiophene (BdiTp), are efficiently discovered in a minimum number of experiments. Furthermore, polymerization of BdiTp exhibits the enhanced performances, such as 933 mA h g–1 at 20 mA g–1 and cycle stability, and rate performance. MI combined with experiment, calculation, and data accelerates design new materials and functions by experimental scientists having their small data, experience, and intuition.

We developed a biomineral-inspired hybrid material composed of CaCO3 and an organic polymer as a column packing material for HPLC. This material combines a hierarchical mesoporous structure and the functionality of the polymer. The surface of monodispersed mesoporous CaCO3 microspheres was modified with poly(maleic acid-alt-1-octadecene) (PMAcO) comprising hydrophobic alkyl chains and anionic carboxylate groups. PMAcO adsorbed onto the surface of CaCO3 through electrostatic interaction between Ca2+ sites and carboxylate groups, resulting in an octadecene coated microsphere interface. These microspheres were applied as a HPLC column and exhibited reversed-phase retention behavior in the separation of alkylbenzenes. This column showed high alkaline mobile phase resistance compared with the conventionally applied ODS column packing material. Quantitative analysis of the basic antidepressants clomipramine and imipramine spiked into whole blood was achieved with an alkaline mobile phase, demonstrating the potential of the biomineral-inspired material as a HPLC stationary phase for practical applications in routine analyses of basic drugs requiring alkaline mobile phases.