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Use of a scale factor reduces the errors in computed vibrational frequencies (errors due to anharmonicities, basis set deficiencies, and approximate treatment of electron correlation). Additional errors come from modelling solids with small molecules. Nevertheless, we hope that the present calculations add to the understanding of surface IR measurements of the heat tiles.
EUPDF is an Eulerian-based Monte Carlo PDF solver developed for application with sprays, combustion, parallel computing and unstructured grids. It is designed to be massively parallel and could easily be coupled with any existing gas-phase flow and spray solvers. The solver accommodates the use of an unstructured mesh with mixed elements of either triangular, quadrilateral, and/or tetrahedral type. The manual provides the user with the coding required to couple the PDF code to any given flow code and a basic understanding of the EUPDF code structure as well as the models involved in the PDF formulation. The source code of EUPDF will be available with the release of the National Combustion Code (NCC) as a complete package.
The status of theory and experiment for the determination of the CO vibrational frequencies in binary unsaturated transition metal carbonyl cations, neutrals and anions is reviewed.
Laser-ablated Sc and Ti atoms have been reacted with NO during condensation in excess argon. Matrix infrared spectra show that the major products are the side bonded Sc[NO] species and the inserted NScO and NTiO molecules based on isotopic substitution (15NI6O and 15N18O) and DIFT calculations of isotopic frequencies, which provide a match for two modes in three isotopic modifications for each molecule. The NScO and NTiO molecules are nitride/oxides with M-O stretching modes only 46-88/cm below the diatomic metal oxides but M-N stretching modes 314-442/cm lower than the diatomic metal nitride molecules. The ScN, ScO, TiN, and TiO molecules are observed as decomposition products. Evidence is also presented for the nitrosyls ScNO and TiNO, the Sc[NO]+ cation, and the NTiO- anion.
In this paper, we investigate the statistical behavior of nonlinear stochastic systems near stabel equilibria.
This invention develops a mathematical model to describe battery behavior during individual discharge cycles as well as over its cycle life. The basis for the form of the model has been linked to the internal processes of the battery and validated using experimental data. Effects of temperature and load current have also been incorporated into the model. Subsequently, the model has been used in a Particle Filtering framework to make predictions of remaining useful life for individual discharge cycles as well as for cycle life. The prediction performance was found to be satisfactory as measured by performance metrics customized for prognostics for a sample case. The work presented here provides initial steps towards a comprehensive health management solution for energy storage devices.
Molecular quantum communications (the term here being used to define the transfer of information using the movement of quantum states between molecules or between molecules and a sensing environment that can be queried) can be achieved with a wide range of phenomena. Although there are excellent materials databases such as the Open Quantum Materials Database (http://oqmd.org/analysis/gclp/) and the Materials Project (https://materialsproject.org/), there is no centralized database of materials correlated to their quantum communications possibilities.
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Presented by LRST at the MS&T2020, 11/4
Presentation for the Spring 2021 ACS National Meeting
AIChE: 3rd Natural Gas Utilization Workshop, Virtual, April 24-25, 2021
2021 MRS Fall Meeting and Exhibit, Virtual, December 6-8, 2021.
Abstract not provided.
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Abstract not provided.
This work is a summary of atomic level catalyst design on a Mo/HZSM-5 zeolite catalyst to determine the formation of Mo carbide species during exposure of CO and CH4. We also look at specific features of the activated form of the catalyst including charge distributions, bond orders, and polarizations that might be susceptible during MW irradiation.