Microscopic adsorption mechanism of montmorillonite for common ciprofloxacin emerging contaminant: Molecular dynamics simulation and Multiwfn wave function analysis

2021 ◽  
Vol 614 ◽  
pp. 126186
Author(s):  
Hongling Zhang ◽  
Feng Zhao ◽  
Mingzhu Xia ◽  
Fengyun Wang
Keyword(s):  
Molecular Dynamics ◽  
Wave Function ◽  
Molecular Dynamics Simulation ◽  
Adsorption Mechanism ◽  
Function Analysis ◽  
Dynamics Simulation ◽  
Emerging Contaminant ◽  
Wave Function Analysis

Adsorption mechanism of oil components on water-wet mineral surface: A molecular dynamics simulation study

Energy ◽  
2013 ◽  
Vol 59 ◽  
pp. 295-300 ◽  
Author(s):  
Jie Zhong ◽  
Pan Wang ◽  
Yang Zhang ◽  
Youguo Yan ◽  
Songqing Hu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Adsorption Mechanism ◽  
Dynamics Simulation ◽  
Mineral Surface ◽  
Oil Components

DEPENDENCE OF THE GLASS TRANSITION TEMPERATURE ON DENSITY IN A SOFT SPHERE SYSTEM WITH MORSE POTENTIAL

2002 ◽  
Vol 16 (18) ◽  
pp. 669-675
Author(s):  
HAO-YANG LIU ◽  
WEN-BING ZHANG ◽  
XIAN-WU ZOU ◽  
YIN-QUAN YUAN ◽  
ZHUN-ZHI JIN
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Transition Temperature ◽  
Glass Transition Temperature ◽  
Molecular Dynamics Simulation ◽  
Partition Function ◽  
Morse Potential ◽  
Function Analysis ◽  
Dynamics Simulation ◽  
Soft Sphere

The glass transition for the soft sphere system with Morse potential was investigated based on molecular dynamics simulation and partition function analysis. The dependence of the glass transition temperature on the density and the softness of the potential was obtained.

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