From Molecular Dynamics to the Conductivity of Sulfuric Acid: Ultrafast Optical Kerr Effect Experiments and Ab Initio Molecular Dynamics Simulations.

Extensive use of sulfuric acid in technological applications calls for knowledge of its molecular scale properties. Here, we report a study of aqueous sulfuric acid solutions across a broad concentration range using optical heterodyne-detected optical Kerr effect (OHD-OKE) experiments and ab initio molecular dynamics (AIMD) simulations. The OHD-OKE experiments measured the time derivative of the polarizability-polarizability correlation function (PPCF).

Concentrated aqueous lithium chloride solution dynamics: The role of chemical exchange on anisotropy and vibrational population relaxations.

Ultrafast polarization-selective pump-probe experiments, conducted on the OD stretch of dilute HOD, are reported for LiCl/H2O solutions ranging from 1-24 to 1-128 (ion pairs-water molecules), 2.3-0.4 m.

Dynamics of Deep Eutectic Mixtures of Tetraethylammonium Halides/Ethylene Glycol Investigated with Ultrafast Infrared Spectroscopy.

Health and environmental risks posed by volatile organic solvents create an incentive to develop safer, less volatile solvents with the appropriate functionality. Deep eutectic solvents and other low-volatility organic mixtures offer a highly tunable alternative through a mixture composition selection. However, a significant gap exists in understanding the relationship between molecular-level properties and the resulting solvation and transport properties.

Revealing Lithium Ion Transport Mechanisms and Solvation Structures in Carbonate Electrolytes.

Optimizing lithium-ion battery (LIB) electrolytes is essential for high-current applications such as electric vehicles, yet experimental techniques to characterize the complex structural dynamics responsible for the lithium transport within these electrolytes are limited. In this study, we used ultrafast infrared spectroscopy to measure chemical exchange, spectral diffusion, and solvation structures across a wide range of lithium concentrations in propylene carbonate-based LiTFSI (lithium bis(trifluoromethanesulfonimide) electrolytes, with the CN stretch of phenyl selenocyanate as the long-lived vibrational probe. Phenyl selenocyanate is shown to be an excellent dynamical surrogate for propylene carbonate in Li solvation clusters.

Effects of Nanoconfinement on Dynamics in Concentrated Aqueous Magnesium Chloride Solutions.

Water behavior in various natural and manufactured settings is influenced by confinement in organic or inorganic frameworks and the presence of solutes. Here, the effects on dynamics from both confinement and the addition of solutes are examined. Specifically, water and ion dynamics in concentrated (2.