Effect of Water on Molecular and Transport Phenomena Behaviors of [Bmim][Ac]/Water/CO2, Using Molecular Dynamics Strategy

2020 ◽  
Vol 124 (34) ◽  
pp. 7368-7378
Author(s):  
Mahsa Aghaie ◽  
Nima Rezaei ◽  
Sohrab Zendehboudi
Keyword(s):  
Molecular Dynamics ◽  
Transport Phenomena ◽  
Effect Of Water

Effect of water nanoconfinement on the dynamic properties of paramagnetic colloidal complexes

2021 ◽  
Author(s):  
Luca Bergamasco ◽  
Matteo Morciano ◽  
Matteo Fasano
Keyword(s):  
Molecular Dynamics ◽  
Dynamic Properties ◽  
Mechanistic Modeling ◽  
Paramagnetic Complex ◽  
Local Enhancement ◽  
Relaxation Properties ◽  
Effect Of Water ◽  
Tumbling Motion

We analyze the tumbling motion of a solvated paramagnetic complex close to confining particles. Molecular dynamics data is interpreted via mechanistic modeling, towards design of improved nanovectors for local enhancement of relaxation properties.

scholarly journals Tuning molecular dynamics by hydration and confinement: antiplasticizing effect of water in hydrated prilocaine nanoclusters

2019 ◽  
Vol 21 (28) ◽  
pp. 15576-15583 ◽  
Author(s):  
G. N. Ruiz ◽  
I. Combarro-Palacios ◽  
S. E. McLain ◽  
G. A. Schwartz ◽  
L. C. Pardo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Effect Of Water ◽  
Molecular Glass

Antiplasticizing effect of hydration vs. plasticizing effect of nanoconfinement in a molecular glass former.

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