Stability and anion diffusion kinetics of Yttria-stabilized zirconia resolved from machine learning global potential energy surface exploration

2020 ◽  
Vol 152 (9) ◽  
pp. 094703 ◽  
Author(s):  
Shu-Hui Guan ◽  
Ke-Xiang Zhang ◽  
Cheng Shang ◽  
Zhi-Pan Liu
Keyword(s):  
Machine Learning ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Yttria Stabilized Zirconia ◽  
Diffusion Kinetics ◽  
Stabilized Zirconia ◽  
Anion Diffusion ◽  
Surface Exploration ◽  
Kinetics Of

Dynamics and kinetics of the Si(1D) + H2/D2 reactions on a new global ab initio potential energy surface

2021 ◽  
Vol 23 (10) ◽  
pp. 6141-6153
Author(s):  
Jianwei Cao ◽  
Yanan Wu ◽  
Haitao Ma ◽  
Zhitao Shen ◽  
Wensheng Bian
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Molecular Dynamics Calculations ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Kinetics Of

Quantum dynamics and ring polymer molecular dynamics calculations reveal interesting dynamical and kinetic behaviors of an endothermic complex-forming reaction.

scholarly journals Dissolution and diffusion kinetics of yttria-stabilized zirconia into molten silicates

2021 ◽  
Vol 41 (3) ◽  
pp. 1984-1994
Author(s):  
Collin S. Holgate ◽  
Gareth G.E. Seward ◽  
Andrew R. Ericks ◽  
David L. Poerschke ◽  
Carlos G. Levi
Keyword(s):  
Yttria Stabilized Zirconia ◽  
Diffusion Kinetics ◽  
Stabilized Zirconia ◽  
Kinetics Of ◽  
And Diffusion

Potential energy surface and kinetics of the helix–coil transition in a 33-peptide

2007 ◽  
Vol 118 (1) ◽  
pp. 25-34 ◽  
Author(s):  
Giorgia Brancolini ◽  
Alessandro Venturini ◽  
Francesco Zerbetto
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Coil Transition ◽  
Kinetics Of

Dynamics and kinetics of the OH + HO2 → H2O + O2 (1Δg) reaction on a global full-dimensional singlet-state potential energy surface

2020 ◽  
Vol 22 (45) ◽  
pp. 26330-26339
Author(s):  
Xiaoxiao Lu ◽  
Bina Fu ◽  
Dong H. Zhang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Singlet State ◽  
Reaction Dynamics ◽  
State Potential ◽  
Kinetics Of

The reaction dynamics and kinetics of OH + HO2 → H2O + O2 on the singlet state were revealed by theory, based on an accurate full-dimensional PES.

scholarly journals A machine learning based intramolecular potential for a flexible organic molecule

2020 ◽  
Vol 224 ◽  
pp. 247-264 ◽  
Author(s):  
Daniel J. Cole ◽  
Letif Mones ◽  
Gábor Csányi
Keyword(s):  
Machine Learning ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Organic Molecule ◽  
Energy Surface ◽  
Kernel Regression ◽  
Quantum Mechanical ◽  
Machine Learning Technique ◽  
Analytical Potential ◽  
Learning Technique

Here, we employ the kernel regression machine learning technique to construct an analytical potential that reproduces the quantum mechanical potential energy surface of a small, flexible, drug-like molecule, 3-(benzyloxy)pyridin-2-amine.

Computational study on the mechanisms and kinetics of the CH2CCl + O2 reaction

2020 ◽  
Vol 98 (8) ◽  
pp. 395-402
Author(s):  
Yunju Zhang ◽  
Bing He ◽  
Yuxi Sun
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Pressure Dependence ◽  
Rate Constants ◽  
Reaction Mechanisms ◽  
Energy Surface ◽  
Computational Study ◽  
Tddft Calculations ◽  
Temperature And Pressure ◽  
Kinetics Of

The potential energy surface for the CH2CCl + O2 reaction has been investigated by using the CCSD(T)/cc-pVTZ//B3LYP/6-311++G(d,p) method. Two type reaction mechanisms have been located. The H-abstraction of CH2CCl by O2 generates CHCCl + HO2 surmounting a 20.86 kcal/mol barrier. The addition between O2 and CH2CCl proceeds to an intermediate CH2CClO2 (IM1t and IM1c) without a barrier, which can further dissociate or isomerize to various products with the complicated processes. The temperature and pressure dependence rate constants for the CH2CCl + O2 reaction were computed by means of multi-channel RRKM-TST theory. Moreover, TDDFT calculations imply that IM1t, IM1c, IM2, IM4, IM5t, and IM5c will photolyze under the sunlight.

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