437 research outputs found
Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface
pi(+)-pi(+) stacking of imidazolium cations enhances molecular layering of room temperature ionic liquids at their interfaces
The interfacial structure of room temperature ionic liquids (RTILs) controls many of the unique properties of RTILs, such as the high capacitance of RTILs and the efficiency of charge transport between RTILs and electrodes. RTILs have been experimentally shown to exhibit interfacial molecular layering structures over a 10 angstrom length scale. However, the driving force behind the formation of these layered structures has not been resolved. Here, we report ab initio molecular dynamics simulations of imidazolium RTIL/air and RTIL/graphene interfaces along with force field molecular dynamics simulations. We find that the pi(+)-pi(+) interaction of imidazolium cations enhances the layering structure of RTILs, despite the electrostatic repulsion. The length scales of the molecular layering at the RTIL/air and RTIL/graphene interfaces are very similar, manifesting the limited effect of the substrate on the interfacial organization of RTILs.German Science Foundation [TRR146]SCI(E)ARTICLE42850-28561
Structure and Dynamics of Water at the Water-Air Interface Using First-Principles Molecular Dynamics Simulations. II. NonLocal vs Empirical van der Waals Corrections
Trimethylamine-N-oxide: its hydration structure, surface activity, and biological function, viewed by vibrational spectroscopy and molecular dynamics simulations
The surface roughness, but not the water molecular orientation varies with temperature at the water-air interface
The dielectric function profile across the water interface through surface-specific vibrational spectroscopy and simulations
Vibrational mode frequency correction of liquid water in density functional theory molecular dynamics simulations with van der Waals correction
Catalytic activity of graphene-covered non-noble metals governed by proton penetration in electrochemical hydrogen evolution reaction
Vibrational couplings and energy transfer pathways of water's bending mode
Yu, CC., Chiang, KY., Okuno, M. et al. Vibrational couplings and energy transfer pathways of water’s bending mode. Nat Commun 11, 5977 (2020). https://doi.org/10.1038/s41467-020-19759-
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