Understanding the pH-dependent adsorption of ionizable compounds on graphene oxide using molecular dynamics simulations

2017 ◽  
Vol 4 (10) ◽  
pp. 1935-1943 ◽  
Author(s):  
Huan Tang ◽  
Ying Zhao ◽  
Xiaonan Yang ◽  
Dongmei Liu ◽  
Sujie Shan ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Molecular Dynamics Simulations ◽  
Adsorption Efficiency ◽  
Ph Dependent ◽  
Dynamics Simulations ◽  
Ionizable Compounds

Mechanism of the pH-dependent adsorption efficiency.

Enhanced self-healing performance of graphene oxide/vitrimer nanocomposites: A molecular dynamics simulations study

Polymer ◽  
2020 ◽  
Vol 206 ◽  
pp. 122862
Author(s):  
Chanwook Park ◽  
Geonwoo Kim ◽  
Jiwon Jung ◽  
Balaji Krishnakumar ◽  
Sravendra Rana ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Molecular Dynamics Simulations ◽  
Self Healing ◽  
Dynamics Simulations

Analysis of the effect of organic solvent–sheet interfacial interaction on the exfoliation of sulfur-doped reduced graphene oxide sheets in a solvent system using molecular dynamics simulations

2020 ◽  
Vol 22 (36) ◽  
pp. 20665-20672
Author(s):  
Yuna Oh ◽  
Hoi Kil Choi ◽  
Hana Jung ◽  
Jeong-Un Jin ◽  
Young-Kwan Kim ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Organic Solvent ◽  
Molecular Dynamics Simulations ◽  
Reduced Graphene Oxide ◽  
Solvent System ◽  
Interfacial Interaction ◽  
Reduced Graphene ◽  
Dynamics Simulations ◽  
Graphene Oxide Sheets

In this study, the effect of interfacial interaction between solvent and sheets on the exfoliation of sulfur-doped reduced graphene oxide (SrGO) sheets was studied, using molecular dynamics simulations.

Molecular dynamics simulations reveal how graphene oxide stabilizes and activates lipase in an anhydrous gas

2019 ◽  
Vol 21 (45) ◽  
pp. 25425-25430 ◽  
Author(s):  
Zhongwang Fu ◽  
Weina Xu ◽  
Gong Chen ◽  
Zheyu Wang ◽  
Diannan Lu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Simulated Annealing ◽  
Molecular Dynamics Simulations ◽  
Md Simulations ◽  
Candida Antarctica ◽  
Lipase B ◽  
Annealing Procedure ◽  
Dynamics Simulations ◽  
Simulated Annealing Procedure

The interaction between Candida antarctica lipase B (CALB) and graphene oxide (GO) in an anhydrous gas was studied using molecular dynamics (MD) simulations augmented with a simulated annealing procedure to accelerate relaxation towards equilibrium.

scholarly journals Molecular dynamics simulations of the adsorption of bisphenol A on graphene oxide

2016 ◽  
Vol 65 (13) ◽  
pp. 133102
Author(s):  
Lin Wen-Qiang ◽  
Xu Bin ◽  
Chen Liang ◽  
Zhou Feng ◽  
Chen Jun-Lang
Keyword(s):  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Bisphenol A ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

scholarly journals All Atom Molecular Dynamics Simulations of pH Dependent Surfactants

2013 ◽  
Vol 104 (2) ◽  
pp. 664a
Author(s):  
Brian Morrow ◽  
Peter H. Koenig ◽  
David Eike ◽  
Jana K. Shen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Ph Dependent ◽  
Dynamics Simulations
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