Molecular Dynamics Kinetic Study on the Zeolite-Catalyzed Benzene Methylation in ZSM-5

ACS Catalysis ◽  
2013 ◽  
Vol 3 (11) ◽  
pp. 2556-2567 ◽  
Author(s):  
Samuel L. C. Moors ◽  
Kristof De Wispelaere ◽  
Jeroen Van der Mynsbrugge ◽  
Michel Waroquier ◽  
Veronique Van Speybroeck
Keyword(s):  
Molecular Dynamics ◽  
Kinetic Study

Molecular dynamics and kinetic study of carbon coagulation in the release wave of detonation products

2012 ◽  
Vol 136 (8) ◽  
pp. 084506 ◽  
Author(s):  
Guillaume Chevrot ◽  
Arnaud Sollier ◽  
Nicolas Pineau
Keyword(s):  
Molecular Dynamics ◽  
Kinetic Study ◽  
Detonation Products ◽  
Release Wave

Kinetic Study and Molecular Dynamics Dimulation of Two Novel Mannose Isomerases

2021 ◽  
Author(s):  
Qiuming Chen ◽  
Yanchang Wu ◽  
Zhaolin Huang ◽  
Wenli Zhang
Keyword(s):  
Molecular Dynamics ◽  
Kinetic Study ◽  
Nutritional Supplement ◽  
Physiological Functions

D-Mannose can be used as a nutritional supplement due to its physiological functions. It can be directly converted from abundant D-fructose using mannose isomerase (MIase) as a biocatalyst. In this...

Kinetic study of the OH + HO2 → H2O + O2 reaction using ring polymer molecular dynamics and quantum dynamics

2020 ◽  
Vol 22 (41) ◽  
pp. 23657-23664
Author(s):  
Yang Liu ◽  
Hongwei Song ◽  
Jun Li
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Kinetic Study ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Title Reaction ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Kinetics Of

The kinetics of the title reaction is studied by running the ring polymer molecular dynamics and quantum dynamics on an accurate potential energy surface.

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