scholarly journals Molecular Dynamics Simulation of the Stability Behavior of Graphene in Glycerol/Urea Solvents in Liquid-Phase Exfoliation

2021 ◽  
Vol 79 (4) ◽  
pp. 530
Author(s):  
Chang-An Liu ◽  
Shi-Bo Hong ◽  
Bei Li
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Liquid Phase ◽  
Dynamics Simulation ◽  
Stability Behavior ◽  
Liquid Phase Exfoliation ◽  
The Stability

An experimental and steered molecular dynamics simulation approach to histidine assisted liquid-phase exfoliation of graphite into few-layer graphene

2020 ◽  
Vol 22 (18) ◽  
pp. 9910-9914
Author(s):  
Satheeshkumar Elumalai ◽  
Simahudeen Bathir Jaber ◽  
Suryanarayanan Chandrasekaran ◽  
Makoto Ogawa
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Liquid Phase ◽  
Processing Method ◽  
Dynamics Simulation ◽  
Simulation Approach ◽  
Layer Graphene ◽  
Steered Molecular Dynamics Simulation ◽  
Liquid Phase Exfoliation ◽  
Few Layer Graphene

Solution-processing method for exfoliation of graphite was proposed. Histidine was used as an exfoliating agent for the exfoliation of graphite in water by sonication.

Molecular dynamics simulation of geminal dicationic ionic liquids [Cn(mim)2][NTf2]2 – structural and dynamical properties

2018 ◽  
Vol 20 (1) ◽  
pp. 435-448 ◽  
Author(s):  
Majid Moosavi ◽  
Fatemeh Khashei ◽  
Elaheh Sedghamiz
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Liquid Phase ◽  
Molecular Basis ◽  
Dynamics Simulation ◽  
Bulk Liquid ◽  
Fundamental Understanding ◽  
Dicationic Ionic Liquids ◽  
Dynamical Properties

The structural and dynamical properties of two dicationic ionic liquids, i.e. [Cn(mim)2][NTf2]2 with n = 3 and 5, have been studied to obtain a fundamental understanding of the molecular basis of the macroscopic and microscopic properties of the bulk liquid phase.

Role of electronic polarization on the liquid phase affinity of calixarene–crown-ethers towards alkali cations: a QM/MM molecular dynamics simulation

2001 ◽  
Vol 272 (1) ◽  
pp. 47-59 ◽  
Author(s):  
Jérôme Golebiowski ◽  
Véronique Lamare ◽  
Marilia T.C. Martins-Costa ◽  
Claude Millot ◽  
Manuel F. Ruiz-López
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Liquid Phase ◽  
Crown Ethers ◽  
Dynamics Simulation ◽  
Alkali Cations ◽  
Electronic Polarization

scholarly journals Recent studies of docking and molecular dynamics simulation for liquid-phase enantioseparations

2019 ◽  
Vol 40 (15) ◽  
pp. 1881-1896 ◽  
Author(s):  
Paola Peluso ◽  
Alessandro Dessì ◽  
Roberto Dallocchio ◽  
Victor Mamane ◽  
Sergio Cossu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Liquid Phase ◽  
Dynamics Simulation
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