Characterizing dynamic behavior of carbon dioxide nano-jets using molecular dynamics simulation

2017 ◽  
Vol 123 (12) ◽  
Author(s):  
Pei-Hsing Huang ◽  
Chuen-Shii Chou ◽  
Shang-Chao Hung ◽  
Jhih-Wei Jhan
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamic Behavior ◽  
Dynamics Simulation

Molecular docking and molecular dynamics simulation studies on the adsorption/desorption behavior of bone morphogenetic protein-7 on the β-tricalcium phosphate surface

2020 ◽  
Vol 22 (29) ◽  
pp. 16747-16759
Author(s):  
Xiaoyu Zhao ◽  
Zhiyu Xue ◽  
Kefeng Wang ◽  
Xin Wang ◽  
Dingguo Xu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Molecular Dynamics Simulation ◽  
Dynamic Behavior ◽  
Tricalcium Phosphate ◽  
Dynamics Simulation ◽  
Simulation Studies ◽  
Bone Morphogenetic Protein 7 ◽  
Morphogenetic Protein ◽  
Adsorption Desorption

Combining Rosetta Docking, MD, and SMD, we investigated the adsorption/desorption dynamic behavior of BMP-7 on β-TCP (001) Ca-rich and P-rich surfaces.

Molecular dynamics simulation of carbon dioxide diffusion in NaA zeolite: assessment of surface effects and evaluation of bulk-like properties

2020 ◽  
Vol 22 (39) ◽  
pp. 22529-22536
Author(s):  
Sofia O. Slavova ◽  
Anastasia A. Sizova ◽  
Vladimir V. Sizov
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Surface Effects ◽  
Dynamics Simulation ◽  
Naa Zeolite ◽  
Lta Zeolite ◽  
And Diffusion ◽  
Diffusion Activation

Simulation study of surface effects and diffusion in CO2-loaded cationic LTA zeolite produced CO2 and Na+ diffusion activation energies.

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