Interactions between alloy elements and oxygen at the steel–liquid LBE interface determined from first-principles molecular dynamics simulations

2019 ◽  
Vol 21 (46) ◽  
pp. 25735-25742
Author(s):  
Wenyi Ding ◽  
Zhizhong Jiang ◽  
Jingping Xin ◽  
Min Zhang ◽  
Mingjie Zheng
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
High Potential ◽  
Lead Alloy ◽  
Fast Reactors ◽  
Nuclear Systems ◽  
Lead Bismuth Eutectic ◽  
Dynamics Simulations ◽  
First Principles Molecular Dynamics

Lead bismuth eutectic (LBE) alloy shows high potential for application in advanced nuclear systems such as lead-alloy-cooled fast reactors.

scholarly journals Mechanistic Insight into the Framework Methylation of H-ZSM-5 for Varying Methanol Loadings and Si/Al Ratios Using First-Principles Molecular Dynamics Simulations

ACS Catalysis ◽  
2020 ◽  
Vol 10 (15) ◽  
pp. 8904-8915 ◽  
Author(s):  
Stefan A. F. Nastase ◽  
Pieter Cnudde ◽  
Louis Vanduyfhuys ◽  
Kristof De Wispelaere ◽  
Veronique Van Speybroeck ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Mechanistic Insight ◽  
Dynamics Simulations ◽  
Insight Into ◽  
First Principles Molecular Dynamics
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