Analysis of NH3‐TPD Profiles for CuSSZ‐13 SCR Catalyst of Controlled Al Distribution – Complexity Resolved by First Principles Thermodynamics of NH3 Desorption, IR and EPR Insight into Cu Speciation

Abstract. The nonlinear autoregressive moving average with exogenous inputs (NARMAX) system identification technique is applied to various aspects of the magnetospheres dynamics. It is shown, from an example system, how the inputs to a system can be found from the error reduction ratio (ERR) analysis, a key concept of the NARMAX approach. The application of the NARMAX approach to the Dst (disturbance storm time) index and the electron fluxes at geostationary Earth orbit (GEO) are reviewed, revealing new insight into the physics of the system. The review of studies into the Dst index illustrate how the NARMAX approach is able to find a coupling function for the Dst index from data, which was then analytically justified from first principles. While the review of the electron flux demonstrates how NARMAX is able to reveal new insight into the physics of the acceleration and loss processes within the radiation belt.

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Insight into structural, elastic, phonon, and thermodynamic properties of α-sulfur and energy-related sulfides: a comprehensive first-principles study

Journal of Materials Chemistry A ◽

10.1039/c4ta07062c ◽

2015 ◽

Vol 3 (15) ◽

pp. 8002-8014 ◽

Cited By ~ 24

Author(s):

ShunLi Shang ◽

Yi Wang ◽

Pinwen Guan ◽

William Y. Wang ◽

Huazhi Fang ◽

...

Keyword(s):

Thermodynamic Properties ◽

First Principles ◽

First Principles Study ◽

Comprehensive Properties ◽

Insight Into

Current advances in first-principles methodology, comprehensive properties, quantitative bonding and non-polar nature were revealed for α-sulfur and validated by sulfides.

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Insight into the Solvation Structure of Tetraglyme-Based Electrolytes via First-Principles Molecular Dynamics Simulation

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.8b07098 ◽

2018 ◽

Vol 122 (43) ◽

pp. 10014-10022 ◽

Cited By ~ 4

Author(s):

Yang Sun ◽

Ikutaro Hamada

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

First Principles ◽

Dynamics Simulation ◽

Solvation Structure ◽

Insight Into ◽

First Principles Molecular Dynamics

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First-Principles Insight into the Effects of Intrinsic Oxygen Defects on Proton Conduction in Ruddlesden–Popper Oxides

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.1c02749 ◽

2021 ◽

pp. 11503-11510

Author(s):

Lili Li ◽

Jing Zhou ◽

Zhiwei Hu ◽

Sihyuk Choi ◽

Guntae Kim ◽

...

Keyword(s):

First Principles ◽

Proton Conduction ◽

Oxygen Defects ◽

Insight Into

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Insight into adsorption mechanism of water on tricalcium silicate from first-principles calculations

Cement and Concrete Research ◽

10.1016/j.cemconres.2021.106684 ◽

2022 ◽

Vol 152 ◽

pp. 106684

Author(s):

Yunjian Li ◽

Haoqiang Ai ◽

Kin Ho Lo ◽

Youchao Kong ◽

Hui Pan ◽

...

Keyword(s):

First Principles ◽

Adsorption Mechanism ◽

Tricalcium Silicate ◽

First Principles Calculations ◽

Insight Into

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First Principles Study of the Influence of the Local Steric Environment on the Incorporation and Migration of NO in a-SiO2

Materials Science Forum ◽

10.4028/www.scientific.net/msf.963.194 ◽

2019 ◽

Vol 963 ◽

pp. 194-198

Author(s):

Manesh V. Mistry ◽

Jonathon Cottom ◽

K. Patel ◽

A.M. El-Sayed ◽

Gregor Pobegen ◽

...

Keyword(s):

First Principles ◽

First Principles Study ◽

Diffusion Paths ◽

Dft Simulations ◽

And Migration ◽

Insight Into

The NO anneal has been shown to effectively remove 99% of defects in SiC based devices. However, the details of interactions of NO molecules with amorphous (a)-SiO2 and SiC/SiO2 interface are still poorly understood. We use DFT simulations to investigate the NO incorporation energies in a-SiO2, and how these are affected by the steric environment. The results explain the ease with which NO molecules incorporate into a-SiO2 and give an insight into the diffusion paths they take during annealing. We highlight the importance of exhaustive sampling for exploring NO diffusion pathways.

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