Relating structure and dynamics of ionic liquids under shear by means of reverse non-equilibrium molecular dynamics simulations

2021 ◽  
Author(s):  
Kalil Bernardino ◽  
Mauro Ribeiro
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Shear Rate ◽  
Molecular Dynamics Simulations ◽  
Structure And Dynamics ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
Non Equilibrium

The effect of shear rate on the viscosity and the structure of 1-ethyl-3-methylimidazolium based ionic liquids with three different anions (tetrafluoroborate, dicyanamide, and bis(trifluoromethylsulfonyl)imide) was studied by means of reverse...

scholarly journals Non-equilibrium molecular dynamics simulations of ionic liquids under extreme shear

2020 ◽  
Author(s):  
Kalil Bernardino ◽  
Mauro Carlos Costa Ribeiro
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Shear Rate ◽  
Structural Changes ◽  
Polymer Chains ◽  
Practical Applications ◽  
Shear Rates ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
Non Equilibrium

Ionic liquids are called designer solvents because their physical properties can be tuned by the selection of different combinations cation and anion. Understanding the relation between the chemical structure and the viscosity and how the shear rate can affect the relative arrangements of the ions are important for practical applications specially as lubricants. Reverse non-equilibrium molecular dynamics (RNEMD) simulations were performed to study the effect of the shear rate over the viscosity and the structure at molecular level of four different imidazolium based ionic liquids. Since it is already well known that the absence of explicit electronic polarizability in usual classical force fields leads to artificially slow dynamics in ionic liquids, a Drude polarizable force field was employed in all simulations. Non-newtonian behavior is observed at shear rates at GHz scale, with a progressive reduction of the viscosity at the same time that the structure of second and further coordination shells are partially disrupted. The liquids that displayed the greater structural changes with increasing shear rate also displayed the strongest variation in the viscosities. At the highest shear rates studied, the imidazolium rings tends to align parallel to the induced flux, an effect similar to the well-known align of polymer chains under shear, despite becoming significant for ionic liquids only at extremely high rates.

Non-equilibrium molecular dynamics simulations of the spallation in Ni: Effect of vacancies

2017 ◽  
Vol 137 ◽  
pp. 273-281 ◽  
Author(s):  
Tian Qiu ◽  
Yongnan Xiong ◽  
Shifang Xiao ◽  
Xiaofan Li ◽  
Wangyu Hu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
Non Equilibrium

Thermal conductivity and interfacial Thermal Resistance Behavior for the Polyaniline (C3N)– boron carbide (BC3) Heterostructure

2021 ◽  
Author(s):  
Arian Mayelifartash ◽  
Mohammad Ali Abdol ◽  
Sadegh Sadeghzadeh
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Thermal Resistance ◽  
Boron Carbide ◽  
Molecular Dynamics Simulations ◽  
Thermal Conductance ◽  
Interfacial Thermal Resistance ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
Non Equilibrium

In this paper, by employing non-equilibrium molecular dynamics simulations (NEMD), the thermal conductance of hybrid formed by polyaniline (C3N) and boron carbide (BC3) in both armchair and zigzag configurations has...

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