Masataka Nagaoka

To obtain a transition state (TS) in solution chemical reaction, a new TS optimization method has been proposed on a multidimensional free energy surface (FES). Analogous to the method for the Born–Oppenheimer potential energy surface using ab initio molecular orbital calculation, the present method utilizes force and Hessian on the FES, which can be calculated by molecular dynamics method and the free energy perturbation theory. Furthermore, on the basis of the method, we have proposed the defi

Fluoroethylene carbonate (FEC) is an effective additive to improve the performance of Na-ion batteries (NIB). A recent experimental study has shown that a small amount of FEC enhances the NIB performance, whereas increasing the FEC amount deteriorates the performance. Toward understanding the microscopic mechanism of this observation, the dependency of the solid electrolyte interphase (SEI) film formation on the FEC concentration has been investigated in a propylene carbonate (PC)-based electrol

Not only to elucidate the origin of the reaction barrier in liquid phase, i.e., the free energy of activation, but also to locate the proper transition state (TS) for a chemical reaction, the molecular dynamics method and the free energy perturbation theory have been applied to the intramolecular proton transfer reaction of glycine in aqueous solution, i.e., the zwitterion (ZW), to the neutral form (NF). The potential energy surface varies drastically as its environment changes from gas phase to

To reveal the FEC–DFEC mystery, the reduction decomposition mechanism study of Na⁺–PC, Na⁺–FEC and Na⁺–DFEC complexes is carried out by using DFT. This study concludes that the higher activation barrier and absence of NaF complexes make DFEC futile.

This review aims to overview state-of-the-art progress in the collaborative work between theoretical and experimental scientists to develop advanced electrolytes for Na-ion batteries (NIBs). Recent investigations were summarized on NaPF₆ salt and fluoroethylene carbonate (FEC) additives in propylene carbonate (PC)-based electrolyte solution, as one of the best electrolytes to effectively passivate the hard-carbon electrode with higher cycling performance for next-generation NIBs. The

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTThe chemical reaction molecular dynamics method and the dynamic transition state: proton transfer reaction in formamidine and water solvent systemMasataka Nagaoka, Yoshishige Okuno, and Tokio YamabeCite this: J. Am. Chem. Soc. 1991, 113, 3, 769–778Publication Date (Print):January 1, 1991Publication History Published online1 May 2002Published inissue 1 January 1991https://pubs.acs.org/doi/10.1021/ja00003a007https://doi.org/10.1021/ja00003a007research-ar

A highly salt-concentrated (HC) electrolyte based on the nonflammable solvent trimethyl-phosphate (TMP) has recently shown an attractive self-extinguishing property in addition to an excellent charge-discharge performance. However, the microscopic understanding of its solid electrolyte interphase (SEI) layer remains an open question. In this Letter, the red moon (RM) method was used to investigate the molecular mechanism of SEI layer formation depending on lithium bis(fluorosulfonyl)amide (LiFSA

The Red Moon (RM) method [a hybrid Monte Carlo (MC)/molecular dynamics reaction method] is capable of realizing the practical atomistic simulation for complex chemical reaction systems beyond the range of application of the traditional molecular simulation techniques. In the RM method, the chemical reaction is treated stochastically based on the MC method. In the present study, to extend the applicability of the RM methodology, a new energy estimation method for the MC procedure has been propose