A Molecular Dynamics-Quantum Mechanics Theoretical Study of DNA-Mediated Charge Transport in Hydrated Ionic Liquids

2018 ◽  
Vol 14 (5) ◽  
pp. 2733-2742 ◽  
Author(s):  
Zhenyu Meng ◽  
Tomas Kubar ◽  
Yuguang Mu ◽  
Fangwei Shao
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanics ◽  
Ionic Liquids ◽  
Charge Transport ◽  
Theoretical Study

scholarly journals Molecular Dynamics and Charge Transport in Highly Conductive Polymeric Ionic Liquids

2017 ◽  
Vol 50 (10) ◽  
pp. 4022-4029 ◽  
Author(s):  
Falk Frenzel ◽  
Ryan Guterman ◽  
A. Markus Anton ◽  
Jiayin Yuan ◽  
Friedrich Kremer
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Charge Transport ◽  
Polymeric Ionic Liquids

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.

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.

Molecular Dynamics and Charge Transport in Polymeric Polyisobutylene-Based Ionic Liquids

2016 ◽  
Vol 49 (7) ◽  
pp. 2868-2875 ◽  
Author(s):  
Falk Frenzel ◽  
Makafui Y. Folikumah ◽  
Matthias Schulz ◽  
A. Markus Anton ◽  
Wolfgang H. Binder ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Charge Transport

A Conserved Asparagine in a Ubiquitin Conjugating Enzyme Positions the Substrate for Nucleophilic Attack

2018 ◽  
Author(s):  
Walker M. Jones ◽  
Aaron G. Davis ◽  
R. Hunter Wilson ◽  
Katherine L. Elliott ◽  
Isaiah Sumner
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Reaction Rates ◽  
Nucleophilic Attack ◽  
Classical Molecular Dynamics ◽  
Ubiquitin Conjugating Enzyme ◽  
Conjugating Enzyme

We present classical molecular dynamics (MD), Born-Oppenheimer molecular dynamics (BOMD), and hybrid quantum mechanics/molecular mechanics (QM/MM) data. MD was performed using the GPU accelerated pmemd module of the AMBER14MD package. BOMD was performed using CP2K version 2.6. The reaction rates in BOMD were accelerated using the Metadynamics method. QM/MM was performed using ONIOM in the Gaussian09 suite of programs. Relevant input files for BOMD and QM/MM are available.

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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