Understanding the interfacial interactions of bioinspired chitosan-calcite nanocomposites by first principles molecular dynamics simulations and experimental FT-IR spectroscopy

2019 ◽  
Vol 223 ◽  
pp. 115054 ◽  
Author(s):  
Wenkun Zhu ◽  
Tao Chen ◽  
Rong He ◽  
Yingchun Ding ◽  
Tao Duan ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ir Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Interfacial Interactions ◽  
Ft Ir ◽  
Dynamics Simulations ◽  
Ft Ir Spectroscopy ◽  
First Principles Molecular Dynamics

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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