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Phonon-Lithium Ion Interactions: A Case Study of LiM(SeO) (M = Al, Ga, In, Sc, Y, and La).
ACS Appl Mater Interfaces
October 2024
University of Michigan-Shanghai Jiao Tong University Joint Institute, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China.
Li ion diffusion is fundamentally a thermally activated ion hopping process. Recently, soft lattice, anharmonic phonon, and paddlewheel mechanism have been proposed to potentially benefit the ion transport, while the understanding of vibrational couplings of mobile ions and anions is still very limited but essential. Herein, we accessed the ionic conductivity, stability, and especially, lattice dynamics in LiM(SeO) (M = Al, Ga, In, Sc, Y, and La) with two different types of oxygen anions within a LiO polyhedron, namely, edge-shared and corner-shared with MO polyhedra, the prototype of which, LiGa(SeO), has been theoretically reported before with the similar structural features to NASICON and later experimentally synthesized with the room temperature conductivity ∼0.
View Article and Find Full Text PDFModel Chemistry Recommendations for Scaled Harmonic Frequency Calculations: A Benchmark Study.
J Phys Chem A
February 2023
School of Chemistry, University of New South Wales, 2052 Sydney, NSW, Australia.
Despite the widespread popularity of scaled harmonic frequency calculations to predict experimental fundamental frequencies in chemistry, sparse benchmarking is available to guide users on the appropriate level of theory and basis set choices (model chemistry) or deep understanding of expected errors. An updated assessment of the best approach for scaling to minimize errors is also overdue. Here, we assess the performance of over 600 popular, contemporary, and robust model chemistries in the calculation of scaled harmonic frequencies, evaluating different scaling factor types and their implications in the scaled harmonic frequencies and model chemistry performance.
View Article and Find Full Text PDFLaser cluster interaction in ambient magnetic fields for accelerating electrons in two stages without external injection.
Sci Rep
July 2022
Institute for Plasma Research, Bhat, Gandhinagar, 382 428, India.
In the few-cycle pulse regime of laser-cluster interaction (intensity [Formula: see text], wavelength [Formula: see text] nm), laser absorption is mostly collisionless and may happen via anharmonic resonance (AHR) process in the overdense (cluster) plasma potential. Many experiments, theory and simulation show average absorbed energy per cluster-electron ([Formula: see text]) close to the electron's ponderomotive energy ([Formula: see text]) in the collisionless regime. In this work, by simple rigid sphere model (RSM) and detailed particle-in-cell (PIC) simulation, we show enhanced [Formula: see text] 30-70[Formula: see text]-a 15-30 fold increase-with an external (crossed) magnetic field near the electron-cyclotron resonance (ECR).
View Article and Find Full Text PDFBehavior of Long-Chain Hydrocarbons at High Pressures and Temperatures.
J Phys Chem B
April 2022
Neutron Scattering Division, Neutron Sciences Directorate, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
Although long-chain aliphatic hydrocarbons are documented in meteorites, their origin is poorly understood. A key question is whether they are pristine or a byproduct of terrestrial alteration? To understand if these long-chain hydrocarbons are indigenous, it will be important to explore their thermodynamic and mechanical stability at conditions experienced by extraterrestrial objects during atmospheric entry and passage. Extreme pressures and temperatures experienced by meteorites are likely to alter the molecular organization of these long-chain hydrocarbons.
View Article and Find Full Text PDFA Study of C=O…HO and OH…OH (Dimer, Trimer, and Oligomer) Hydrogen Bonding in a Poly(4-vinylphenol) 30%/Poly(methyl methacrylate) 70% Blend and its Thermal Behavior Using Near-Infrared Spectroscopy and Infrared Spectroscopy.
Appl Spectrosc
July 2022
Molecular Photoscience Research Center, Kobe University, Kobe, Japan.
Inter- and intramolecular hydrogen bonding and their temperature-dependent changes in a poly(4-vinylphenol)/poly(methyl methacrylate)(PVPh 30%/PMMA 70%) blend were investigated using near-infrared (NIR) and infrared (IR) spectroscopy. Band assignments of the fundamentals and first overtones of the OH stretching mode of a free OH group and OH groups in C=O···HO and OH···OH (dimer, trimer, and oligomer) hydrogen bonding of PVPh 30%/PMMA 70% were carried out by comparison between its NIR and IR spectra and comparison with NIR and IR spectra of phenol. The comparison of the NIR spectra of the PVPh 30%/PMMA 70% blend (hereafter, we denote it as PVPh30%) with the corresponding IR spectra reveals that to observe bands arising from the free OH and OH···OH dimer, which is a weaker hydrogen bonding, NIR is better while to investigate bands originating from OH groups in the OH···O=C and OH···OH (oligomer) hydrogen bonds, which are stronger hydrogen bonding, IR is better.
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