An Ab Initio Molecular Dynamics study of Low Temperature Effects in Crystalline α‐HMX

2019 ◽  
Vol 256 (8) ◽  
pp. 1900057 ◽  
Author(s):  
Simin Zhu ◽  
Weihua Zhu
Keyword(s):  
Molecular Dynamics ◽  
Low Temperature ◽  
Ab Initio ◽  
Temperature Effects ◽  
Ab Initio Molecular Dynamics

Ab initio molecular dynamics study of metallocene-catalysed ethylene polymerisation: temperature effects

1996 ◽  
Vol 363 (3) ◽  
pp. 269-278 ◽  
Author(s):  
Gerard H.J. van Doremaele ◽  
Robert J. Meier ◽  
Simonetta Iarlori ◽  
Francesco Buda
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Temperature Effects ◽  
Ab Initio Molecular Dynamics ◽  
Ethylene Polymerisation

scholarly journals Harnessing Plasma Environments for Ammonia Catalysis: Mechanistic Insights from Experiments and Large-Scale Ab-initio Molecular Dynamics

2020 ◽  
Author(s):  
Sharma Yamijala ◽  
Giorgio Nava ◽  
Zulfikhar A. Ali ◽  
Davide Beretta ◽  
Bryan Wong ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Low Temperature ◽  
Ab Initio ◽  
Large Scale ◽  
Hydrogen Plasma ◽  
Ab Initio Molecular Dynamics ◽  
Atomic Nitrogen ◽  
Temperature Plasma ◽  
Significant Step ◽  
Dynamics Simulations

By combining experimental measurements with <i>ab initio</i> molecular dynamics simulations, we provide the first microscopic description of the interaction between metal surfaces and a low-temperature nitrogen-hydrogen plasma. Our study focuses on the dissociation of hydrogen and nitrogen as the main activation route. We find that ammonia forms via an Eley-Rideal mechanism where atomic nitrogen abstracts hydrogen from the catalyst surface to form ammonia on an extremely short timescale (a few picoseconds). On copper, ammonia formation occurs via the interaction between plasma-produced atomic nitrogen and the H-terminated surface. On platinum, however, we find that surface saturation with NH groups is necessary for ammonia production to occur. Regardless of the metal surface, the reaction is limited by the mass transport of atomic nitrogen, consistent with the weak dependence on catalyst material that we observe and has been reported by several other groups. This study represents a significant step towards achieving a mechanistic, microscopic-scale understanding of catalytic processes activated in low-temperature plasma environments.

scholarly journals Harnessing Plasma Environments for Ammonia Catalysis: Mechanistic Insights from Experiments and Large-Scale Ab-initio Molecular Dynamics

2020 ◽  
Author(s):  
Sharma Yamijala ◽  
Giorgio Nava ◽  
Zulfikhar A. Ali ◽  
Davide Beretta ◽  
Bryan Wong ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Low Temperature ◽  
Ab Initio ◽  
Large Scale ◽  
Hydrogen Plasma ◽  
Ab Initio Molecular Dynamics ◽  
Atomic Nitrogen ◽  
Temperature Plasma ◽  
Significant Step ◽  
Dynamics Simulations

By combining experimental measurements with <i>ab initio</i> molecular dynamics simulations, we provide the first microscopic description of the interaction between metal surfaces and a low-temperature nitrogen-hydrogen plasma. Our study focuses on the dissociation of hydrogen and nitrogen as the main activation route. We find that ammonia forms via an Eley-Rideal mechanism where atomic nitrogen abstracts hydrogen from the catalyst surface to form ammonia on an extremely short timescale (a few picoseconds). On copper, ammonia formation occurs via the interaction between plasma-produced atomic nitrogen and the H-terminated surface. On platinum, however, we find that surface saturation with NH groups is necessary for ammonia production to occur. Regardless of the metal surface, the reaction is limited by the mass transport of atomic nitrogen, consistent with the weak dependence on catalyst material that we observe and has been reported by several other groups. This study represents a significant step towards achieving a mechanistic, microscopic-scale understanding of catalytic processes activated in low-temperature plasma environments.

Ab initio molecular dynamics with enhanced sampling in heterogeneous catalysis

2021 ◽  
Author(s):  
GiovanniMaria Piccini ◽  
Mal-Soon Lee ◽  
Simuck F. Yuk ◽  
Difan Zhang ◽  
Gregory Collinge ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Heterogeneous Catalysis ◽  
Ab Initio ◽  
Finite Temperature ◽  
Temperature Effects ◽  
Ab Initio Molecular Dynamics ◽  
Sampling Techniques ◽  
Enhanced Sampling ◽  
Catalytic Systems ◽  
Dynamics Simulations

Ab initio molecular dynamics simulations combined with enhanced sampling techniques are becoming widespread methods to investigate chemical phenomena in catalytic systems. These techniques automatically include finite temperature effects, anharmonicity, and...

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