scholarly journals Molecular dynamics investigation of the influence of the shape of the cation on the structure and lubrication properties of ionic liquids

2019 ◽  
Vol 21 (8) ◽  
pp. 4375-4386 ◽  
Author(s):  
Miljan Dašić ◽  
Igor Stanković ◽  
Konstantinos Gkagkas
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Friction Force ◽  
Theoretical Study ◽  
Mechanical Strain ◽  
Cyclic Motion ◽  
Lubrication Properties

A theoretical study of the influence of the geometry of the cation on the response of ionic liquids to confinement and mechanical strain is presented. The specific friction is low and the friction force decreases with tail size. The low hysteretic losses during the linear cyclic motion suggest strong slip inside the gap.

A theoretical study on mixtures of amino acid-based ionic liquids

2018 ◽  
Vol 20 (15) ◽  
pp. 10213-10223 ◽  
Author(s):  
Cesar Herrera ◽  
Mert Atilhan ◽  
Santiago Aparicio
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Amino Acid ◽  
Molecular Dynamics Simulations ◽  
Theoretical Study ◽  
Liquid Mixtures ◽  
Microscopic Level ◽  
Dynamics Simulations

Ionic liquid mixtures containing amino acid anions are studied at the microscopic level using molecular dynamics simulations.

Understanding dissolution process of chitin crystal in ionic liquids: theoretical study

2018 ◽  
Vol 20 (31) ◽  
pp. 20669-20677 ◽  
Author(s):  
Takuya Uto ◽  
Satoshi Idenoue ◽  
Kazuya Yamamoto ◽  
Jun-ichi Kadokawa
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Theoretical Study ◽  
Dissolution Process

Dissolution process of chitin in ionic liquids is comprehensively simulated by molecular dynamics.

Molecular Dynamics Study on Resolution in Nanoimprint Lithography for Glass Material

2009 ◽  
Vol 1179 ◽  
Author(s):  
Kazuhiro Tada ◽  
Masaaki Yasuda ◽  
Yoshihisa Kimoto ◽  
Hiroaki Kawata ◽  
Yoshihiko Hirai
Keyword(s):  
Molecular Dynamics ◽  
Tensile Stress ◽  
Friction Force ◽  
Nanoimprint Lithography ◽  
Md Simulation ◽  
Theoretical Study ◽  
Maximum Tensile Stress ◽  
Number Density ◽  
Average Number Density ◽  
Glass Patterns

AbstractA theoretical study of resolution in nanoimprint lithography (NIL) has been carried out using molecular dynamics (MD) simulation. We have performed a MD simulation for glass NIL, monitored the friction force during entire NIL process and evaluated the deformed shapes of glass patterns after the mold releasing. The resolution in NIL is governed by the maximum tensile stress acting on the glass, which is induced by the friction force during the mold releasing. Based on the distribution of average number density of atoms in the molded glass, the ultimate resolution in the glass NIL has been proved to be 0.4 nm.

Prediction of Ionic Liquids Properties through Molecular Dynamics Simulations

2014 ◽  
Vol 4 (2) ◽  
pp. 151-172 ◽  
Author(s):  
Marta L.S. Batista ◽  
Joao A.P. Coutinho ◽  
Jose R.B. Gomes
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

scholarly journals Hydroxyl Functionalized Pyridinium Ionic Liquids: Experimental and Theoretical Study on Physicochemical and Electrochemical Properties

2019 ◽  
Vol 7 ◽  
Author(s):  
Kallidanthiyil Chellappan Lethesh ◽  
Sigvart Evjen ◽  
Jaganathan Joshua Raj ◽  
Denis C. D. Roux ◽  
Vishwesh Venkatraman ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Electrochemical Properties ◽  
Theoretical Study
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