The hydrogen dynamics in solid and in liquid LiBH4 was studied by means of incoherent quasielastic neutron scattering. Rotational jump diffusion of the BH4- subunits on the picosecond scale was observed in solid LiBH4. The characteristic time constant is significantly shortened when the system transforms from the low-temperature phase to the high-temperature phase at 383 K. In the molten phase of LiBH4 above 553 K, translational diffusion of the BH4- units is found. The measured diffusion coefficients are in the 10(-5)cm2/s range at temperatures around 700 K, which is in the same order of magnitude as the self-diffusion of liquid lithium or the diffusion of ions in molten alkali halides. The temperature dependence of the diffusion coefficient shows an Arrhenius behavior, with an activation energy of Ea = 88 meV and a prefactor of D0 = 3.1 × 10(-4)cm2/s.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/jp105585h | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Exploring Dynamics and Intermolecular Interactions in Binary Mixtures of Reline and DMSO: An Investigation Using Nuclear Magnetic Resonance and Infrared Spectroscopic Techniques.
J Phys Chem B
January 2025
College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou 215123, China.
Reline, which is composed of choline chloride and urea in a molar ratio of 1:2, is the first and most extensively studied deep eutectic solvent (DES). In certain applications, reline is blended with organic solvents, dimethyl sulfoxide (DMSO) in most cases, to gain improved properties. Therefore, it is crucial to have a profound understanding of the impact of DMSO on the dynamics and structures of the species in the binary mixtures.
View Article and Find Full Text PDFSolvation layer effects on lithium migration in localized High-Concentration Electrolytes: Analyzing the diverse antisolvent Contributions.
J Colloid Interface Sci
December 2024
Multiscale Computational Materials Facility & Materials Genome Institute, School of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, PR China. Electronic address:
Localized high-concentration electrolytes (LHCEs) offer a new methodology to improve the functionality of conventional electrolytes. Understanding the impact of antisolvents on bulk electrolytes is critical to the construction of sophisticated LHCEs. However, the mechanism of how antisolvent modulates the electrochemical reactivity of the solvation structure in LHCEs remains unclear.
View Article and Find Full Text PDFElectride transition in liquid aluminum under high pressure and high temperature.
J Chem Phys
January 2025
Key Laboratory of Efficient Low-carbon Energy Conversion and Utilization of Jiangsu Provincial Higher Education Institutions, School of Physical Science and Technology, Suzhou University of Science and Technology, Suzhou 215009, China.
Despite the conventional view of liquid aluminum (l-Al) as a simple metal governed by the free-electron model, it exhibits unique bonding characteristics. This study uncovers a gradual transition from free electron to electride behavior in l-Al at high pressure and temperature, forming a type of two-component liquid where atomic and electride states coexist. The proportion of electride increases with pressure and temperature until reaching saturation, leading to notable changes in the pair-correlation function and coordination number of l-Al at saturation pressure.
View Article and Find Full Text PDFSelf-diffusion in isotropic and liquid crystalline phases of fd virus colloidal rods: a combined single particle tracking and differential dynamic microscopy study.
Soft Matter
January 2025
School of Physics and Astronomy, James Clerk Maxwell Building, Peter Guthrie Tait Road, The University of Edinburgh, Edinburgh EH9 3FD, UK.
In this article, we investigate the dynamics of self-organised suspensions formed by rod-like fd virus colloids. Two methods have been employed for analysing fluorescence microscopy movies: single particle tracking (SPT) in direct space and differential dynamic microscopy (DDM) in reciprocal space. We perform a quantitative analysis on this anisotropic system with complex diffusion across different self-assembled states, ranging from dilute and semi-dilute liquids to nematic and smectic organisations.
View Article and Find Full Text PDFStokes-Einstein Relation in Different Models of Water.
Molecules
November 2024
Joint Institute for High Temperatures, Russian Academy of Sciences, 125412 Moscow, Russia.
The purpose of this paper is to discuss to which extent a microscopic version of the Stokes-Einstein (SE) relation without the hydrodynamic radius applies to liquid water. We demonstrate that the self-diffusion and shear viscosity data for five popular water models, recently reported by Ando [J. Chem.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!