ReaxFF molecular dynamics study on nitrogen-transfer mechanism in the hydropyrolysis process of lignite

2020 ◽  
Vol 744 ◽  
pp. 137214 ◽  
Author(s):  
Jie-Ping Wang ◽  
Yan-Ni Wang ◽  
Guang-Yue Li ◽  
Zi-Zhao Ding ◽  
Qiang Lu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Transfer Mechanism ◽  
Nitrogen Transfer

First-principles molecular dynamics study of proton transfer mechanism in bovine cytochromecoxidase

2007 ◽  
Vol 19 (36) ◽  
pp. 365220 ◽  
Author(s):  
Katsumasa Kamiya ◽  
Mauro Boero ◽  
Masaru Tateno ◽  
Kenji Shiraishi ◽  
Atsushi Oshiyama
Keyword(s):  
Molecular Dynamics ◽  
Proton Transfer ◽  
First Principles ◽  
Transfer Mechanism ◽  
First Principles Molecular Dynamics

On the proton transfer mechanism in ammonia-bridged 7-hydroxyquinoline: a TDDFT molecular dynamics study

2009 ◽  
Vol 11 (22) ◽  
pp. 4549 ◽  
Author(s):  
Matteo Guglielmi ◽  
Ivano Tavernelli ◽  
Ursula Rothlisberger
Keyword(s):  
Molecular Dynamics ◽  
Proton Transfer ◽  
Transfer Mechanism

Understanding the hydrogen transfer mechanism for the biodegradation of 2,4,6-trinitrotoluene catalyzed by pentaerythritol tetranitrate reductase: molecular dynamics simulations

2018 ◽  
Vol 20 (17) ◽  
pp. 12157-12165 ◽  
Author(s):  
Zhilin Yang ◽  
Junxian Chen ◽  
Yang Zhou ◽  
Hui Huang ◽  
Dingguo Xu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Hydrogen Transfer ◽  
Transfer Mechanism ◽  
Pentaerythritol Tetranitrate ◽  
Toxic Pollutant ◽  
Dynamics Simulations

The explosive 2,4,6-trinitrotoluene (TNT) is a highly toxic pollutant.

scholarly journals Molecular dynamics study of convective heat transfer mechanism in a nano heat exchanger

RSC Advances ◽  
2020 ◽  
Vol 10 (39) ◽  
pp. 23097-23107
Author(s):  
Haiyi Sun ◽  
Fei Li ◽  
Man Wang ◽  
Gongming Xin ◽  
Xinyu Wang
Keyword(s):  
Heat Transfer ◽  
Molecular Dynamics ◽  
Heat Exchanger ◽  
Molecular Dynamics Simulation ◽  
Convective Heat Transfer ◽  
Convective Heat ◽  
Transfer Mechanism ◽  
Dynamics Simulation ◽  
Heat Transfer Mechanism

The convective heat transfer mechanism in a nano heat exchanger is investigated using molecular dynamics simulation.

Atomic Crystal and Molecular Dynamics Simulation Structures of Human Carbonic Anhydrase II:  Insights into the Proton Transfer Mechanism†,‡

Biochemistry ◽  
2007 ◽  
Vol 46 (11) ◽  
pp. 2930-2937 ◽  
Author(s):  
S. Zoë Fisher ◽  
C. Mark Maupin ◽  
Monika Budayova-Spano ◽  
Lakshmanan Govindasamy ◽  
Chingkuang Tu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Carbonic Anhydrase ◽  
Proton Transfer ◽  
Transfer Mechanism ◽  
Dynamics Simulation ◽  
Carbonic Anhydrase Ii ◽  
Human Carbonic Anhydrase ◽  
Atomic Crystal
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