Historical development of a study of the structure and dynamics of liquids and solutions

Yamaguchi, Toshio

doi:10.1016/j.molliq.2023.123919

Cited by 4 publications

(2 citation statements)

References 39 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The atomic sensitivity offered by X-ray and neutron scattering is crucial for comprehending weak intermolecular interactions at the molecular level, as these bond motifs are elusive and often invisible to many experimental techniques. 19 In the present work, empirical potential structure refinement (EPSR) was employed to derive an atomic model that is simultaneously consistent with both Xray (XRS) and neutron scattering (NS) experimental data. The formation mechanism, H-bonds, and microheterogeneity of ethaline are elucidated.…”

Section: Introductionmentioning

confidence: 99%

“…Drawing from the aforementioned researchers, the ethaline structure studies predominantly rely on MD simulations and quantum chemical calculations, which need more validation from experimental observation. The atomic sensitivity offered by X-ray and neutron scattering is crucial for comprehending weak intermolecular interactions at the molecular level, as these bond motifs are elusive and often invisible to many experimental techniques . In the present work, empirical potential structure refinement (EPSR) was employed to derive an atomic model that is simultaneously consistent with both X-ray (XRS) and neutron scattering (NS) experimental data.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Structure, Microheterogeneity, and Transport Properties of Ethaline Decoded by X-ray/Neutron Scattering and MD Simulation

Chai,

Yamaguchi,

Zuo

et al. 2024

J. Phys. Chem. B

Self Cite

View full text Add to dashboard Cite

Ethaline, a deep eutectic solvent (DES) composed of choline chloride (ChCl)−ethylene glycol (EG) in a 1:2 molar ratio, is garnering significant interest for its wide potential applications. The nature of liquid formation and the structure of H-bonds within ethaline were investigated by X-ray scattering (XRS), neutron scattering (NS), and MD simulations. The sum of the dissociation energy barriers of Ch-EG (3.31 kJ•mol −1 ) and EG-Cl (4.28 kJ•mol −1 ) exceeds that of Ch-Cl (5.97 kJ•mol −1 ). This results in a more pronounced solvation of ChCl by EG compared to ChCl association, facilitating the solubilization of ChCl crystals by EG to form a DES. A partial radial distribution function (PDF) reveals that Cl − solvation is dominated by the hydroxyl group of EG, while the methylene group dominates Ch + solvation. The spatial distribution function (SDF) shows that the distribution of EG and Cl − around Ch + partially overlaps with that of the quaternary ammonium group. However, the center of mass distance of Ch-Cl (4.95 Å) is significantly lower than that of Ch-EG (5.65 Å), suggesting a favorable advantage for Cl − in this competition. Chain and ring structure distributions provide direct evidence of the microheterogeneity of ethaline. Hydroxyl groups on the EG promote the formation of a chain structure in ethaline, while methylene groups favor a ring structure. H-bond, carbon H-bond, and Cl − bridge bond restrict Cl − diffusion. This new understanding is crucial for a deeper comprehension of the microstructure of ethaline and for elucidating its mechanisms in applications.

show abstract

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%