Solid-state phase transition induced by pressure in LiOH.H2O

Article Abstract:

The high-pressure solid-state phase of LiOH.H2O is obtained with a new implementation of the metadynamics (MTD) with in the Car-Parrinello molecular dynamics (CPMD) method and the environments of the water molecules and the O[H.sup.-] ions are characterized in the two phases. The effect of the pressure is investigated to provide insight into the high-pressure phase and the strengthening of the H bonds of the system has produced modifications in the water and the hydroxyl ion dipole electronic environment.

Science & research, Research, Optical properties, Infrared spectroscopy, Solid state physics

---

Solvent decompositions and physical properties of decomposition compounds in Li-ion battery electrolytes studied by DFT calculations and molecular dynamics simulations

Article Abstract:

The density functional theory calculations are performed for the reduction decompositions of solvents widely used in Li-ion secondary battery electrolytes, ethylene carbonate, propylene carbonate, dimethyl carbonates, ethyl methyl carbonate, and diethyl carbonate. The difference in the solid--electrolyte interface (SEI) film stability and the behavior of Li-ion battery cycling among the solvents are discussed in terms of the molecular structures.

California

---

Characterization of the structural and electronic properties of crystalline lithium silicates

Article Abstract:

The atomic and electronic structure of lithium silicate crystals is studied using density functional theory (DFT) calculations within the generalized gradient approximation (GGA). The results have shown that atomic charges obtained by using population analysis methods based on electron deformation density, rather than total electron density have provided an accurate description of bond ionicity consistent with chemical intuition.

Silicates, Structure

Similar abstracts:

• Abstracts: Acid-base characterization of aluminum oxide surfaces with XPS. Quantitative XPS analysis of PEG-modified silicon surfaces
• Abstracts: Coil-globlue transition of DNA molecules induced by surfactants: A dynamic light scattering study. Colloidal systems with attractive interactions: Evaluation of scattering data using the generalized indirect Fourier transformation method
• Abstracts: Glass transition dynamics and boiling temperatures of molecular liquids and their isomers. Debye type dielectric relaxation and the glass transition of alcohols
• Abstracts: Sensing the physicochemical nature of He and Ne in micropores by adsorption measurements. (super 129)Xe and (super 131)Xe NMR gas adsorption on single- and multi-walled carbon nanotubes
• Abstracts: The role of surface deconstruction in the autocatalytic decomposition of formate and acetate on Ni(110) . Compensation effect in the hydrogenation/dehydrogenation kinetics of metal hydrides

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.