Molecular Dynamics Simulations of Hydrated Poly(amidoamine) Dendrimer/Graphene Oxide Nanocomposite Membranes

2020 ◽  
Vol 124 (17) ◽  
pp. 9512-9522
Author(s):  
K. Steiakakis ◽  
K. Karatasos
Keyword(s):  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Molecular Dynamics Simulations ◽  
Nanocomposite Membranes ◽  
Dynamics Simulations

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

Characterization of a graphene oxide/poly(acrylic acid) nanocomposite by means of molecular dynamics simulations

RSC Advances ◽  
2016 ◽  
Vol 6 (111) ◽  
pp. 109267-109277 ◽  
Author(s):  
Kostas Karatasos ◽  
Georgios Kritikos
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Graphene Oxide ◽  
Thermal Properties ◽  
Acrylic Acid ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations ◽  
Poly Acrylic Acid

Graphene oxide/poly(acrylic acid) nanocomposite: static, dynamic, thermal properties and hydrogen bonding, as studied by molecular dynamics simulations.

Molecular dynamics simulations reveal the mechanism of graphene oxide nanosheet inhibition of Aβ1–42 peptide aggregation

2019 ◽  
Vol 21 (21) ◽  
pp. 10981-10991 ◽  
Author(s):  
Yibo Jin ◽  
Yunxiang Sun ◽  
Yujie Chen ◽  
Jiangtao Lei ◽  
Guanghong Wei
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Graphene Oxide ◽  
Molecular Dynamics Simulations ◽  
Salt Bridge ◽  
Graphene Oxide Nanosheets ◽  
Peptide Interactions ◽  
Graphene Oxide Nanosheet ◽  
Dynamics Simulations ◽  
Β Sheet

Graphene oxide nanosheets inhibit Aβ1–42 aggregation by weakening inter-peptide interactions and reducing β-sheet contents mostly via salt bridge, hydrogen bonding and cation–π interactions with charged residues.

scholarly journals The effects of hydroxide and epoxide functional groups on the mechanical properties of graphene oxide and its failure mechanism by molecular dynamics simulations

RSC Advances ◽  
2020 ◽  
Vol 10 (49) ◽  
pp. 29610-29617 ◽  
Author(s):  
Yunjin Sun ◽  
Xing Tang ◽  
Hongwei Bao ◽  
Zhi Yang ◽  
Fei Ma
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Molecular Dynamics Simulations ◽  
Failure Mechanism ◽  
Functional Groups ◽  
Nano Composites ◽  
Interface Adhesion ◽  
Dynamics Simulations

Graphene oxide (GO) could be assembled via amphiphilic interface adhesion into nano-composites.

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