表題番号：2023E-028
日付：2024/02/26
研究課題Utilization of biomass and nickel(0) complexes for furfuryl alcohol production: A computational approach for an efficient catalyst design
| 研究者所属（当時） | 資格 | 氏名 | |
|---|---|---|---|
| （代表者） | 理工学術院 国際理工学センター（理工学術院） | 准教授 | サクティ アディチャ ウィバワ |
| （連携研究者） | Waseda University, Japan | Professor | Hiromi Nakai |
| （連携研究者） | Institut Teknologi Bandung, Indonesia | Assistant Professor | Yessi Permana |
| （連携研究者） | Institut Teknologi Bandung, Indonesia | Assistant Professor | Muhamad Abdulkadir Martoprawiro |
| （連携研究者） | IPB University, Indonesia | Professor | Husin Alatas |
| （連携研究者） | IPB University, Indonesia | Assistant Professor | Faozan Ahmad |
| （連携研究者） | National Research and Innovation Agency, Indonesia | Senior Researcher | Sun Theo Constan Lotebulo Ndruru |
- 研究成果概要
- In the first year of the Tokutei-kadai project, we implemented the algorithm to scan the geometries and elucidate reaction pathways and mechanisms in the computational molecular and material design environment (CMMDE) code. The CMMDE code was used alongside Grimme's extended tight-binding (xTB) method and Gaussian 16 software to further determine the transition state structures reported in other systems than the planned nickel catalyst complexes. The nickel catalyst complexes were also prepared, however, the pathways are being analyzed. Despite other catalysts being used, we still utilized, e.g., the lactone derivatives, capsanthin, and theaflavin were extracted from the biomass. Research collaborations with Bandung Institute of Technology and IPB University in Indonesia were carried out. We preliminarily evaluated our developed software for the following research topics:- Ring-opening polymerization of ε-caprolactone by Zr(IV) tris (β-diketonates): Electronic character of complexes in initiation and propagation steps. The CMMDE code that will be evaluated for the nickel complex systems was tested for the zirconium complex systems. The reaction mechanism was successfully elucidated and the ring-opening polymerization for the case of fluorine-containing catalyst was theoretically proved to inhibit the propagation process during the polymerization. This fact agrees well with the experiment.- The CMMDE code was also used to predict molecular conformations of capsanthin via the genetic Z-matrix algorithm implemented in an extensive metadynamics sampling scheme. The employed scheme was efficiently employed to screen the top 10 of the most stable conformations, among thousands of possible conformations. In this case, before performing the TD-DFT calculations, the structures were preliminarily optimized by using the developed CMMDE code.- Molecular dynamics modules in the developed code were also used in a collaborated research on synthesizing solid polymer electrolytes based on carboxymethyl cellulose complexed with lithium acetate salt as a lithium-ion battery separator. A master course student was also involved in this project. All calculated diffusion coefficients in this work were calculated by using our in-house CMMDE code.- As a promising biomass resource, theaflavin-based compounds (extracted from tea) were modified to be implemented in the dye-sensitized solar cell (DSSC) application. This project is a collaborative theoretical work with the IPB University, Indonesia. Although unrelated to the furfuryl alcohol synthesis, this project used the CMMDE code as an evaluation for further development in nickel-based catalysis.Overall, the progress on the code development for analyzing the molecular mechanism as well as molecular properties prediction has been very fruitful.