Deciphering the Role of Solvents in the Liquid Phase Exfoliation of Hexagonal Boron Nitride: A Molecular Dynamics Simulation Study

2016 ◽  
Vol 121 (1) ◽  
pp. 811-822 ◽  
Author(s):  
Titas Kumar Mukhopadhyay ◽  
Ayan Datta
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Liquid Phase ◽  
Boron Nitride ◽  
Simulation Study ◽  
Hexagonal Boron Nitride ◽  
Dynamics Simulation ◽  
Liquid Phase Exfoliation

Solution behaviour of poly(N-isopropylacrylamide) stereoisomers in water: a molecular dynamics simulation study

2017 ◽  
Vol 19 (19) ◽  
pp. 11892-11903 ◽  
Author(s):  
G. Paradossi ◽  
E. Chiessi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Atomistic Simulations ◽  
Solution Behaviour

Atomistic simulations disclose the key role of the cooperative hydration in the tacticity-dependent hydrophobicity of poly(N-isopropylacrylamide).

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

Molecular dynamics simulation study on the mechanisms of liquid-phase permeation in nanopores

2019 ◽  
Vol 220 ◽  
pp. 259-267 ◽  
Author(s):  
Tomohisa Yoshioka ◽  
Rina Kunimori ◽  
Ikumi Hisaoka ◽  
Hiroki Nagasawa ◽  
Masakoto Kanezashi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Liquid Phase ◽  
Simulation Study ◽  
Dynamics Simulation
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