| 초록 |
Liquid-phase hydrogen storage materials such as 3-methyl-1,2-BN-cyclopentane have an advantage of easy accessibility due to the use of the exist infrastructure. However, the unknown reaction pathway in the liquid-phase reduces the developing speed of proper materials for foreseeable future applications. To elucidate the dehydrogenation reaction pathways in liquid-phase, we developed a ReaxFFCBN for BN-substituted cyclo-hydrocarbon materials. The developed force field was verified by comparing with the molecular quantum calculations for primary molecules and the uni-molecular dehydrogenation reaction pathway. The relative stability of various CBN type molecules were confirmed by the intramolecular B-N bond length calculated by the radial distribution function of between B and N at 300 to 500 K. Using cook-off MD simulations, the macroscopic properties such as monomer decomposition rate or dehydrogenation rate were compared to obtain a valuable information for further modification of the CBN type molecule. We can insist that ReaxFFCBN can describe various kinds of CBN type molecules and be used to simulate an unknown prototype molecule in an effectively short time. |
