Elucidating the Transition between CO 2 Physisorption and Chemisorption in 1,2,4-Triazolate Ionic Liquids at a Molecular Level

2021 ◽  
Author(s):  
Xutao Hu ◽  
Xuemei Yang ◽  
Lifang Chen ◽  
Mingcan Mei ◽  
Zhen Song ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Molecular Level

scholarly journals Molecular-Level Investigation of Cycloaliphatic Epoxidised Ionic Liquids as a New Generation of Monomers for Versatile Poly(Ionic Liquids)

Polymers ◽  
2021 ◽  
Vol 13 (9) ◽  
pp. 1512
Author(s):  
Baris Demir ◽  
Gabriel Perli ◽  
Kit-ying Chan ◽  
Jannick Duchet-Rumeau ◽  
Sébastien Livi
Keyword(s):  
Ionic Liquids ◽  
Molecular Level ◽  
Computational Approach ◽  
Polymer Materials ◽  
Chemical Structures ◽  
Cycloaliphatic Epoxy ◽  
Polymer Models ◽  
Mechanical Performances ◽  
Dynamics Simulations ◽  
New Generation

Recently, a new generation of polymerised ionic liquids with high thermal stability and good mechanical performances has been designed through novel and versatile cycloaliphatic epoxy-functionalised ionic liquids (CEILs). From these first promising results and unexplored chemical structures in terms of final properties of the PILs, a computational approach based on molecular dynamics simulations has been developed to generate polymer models and predict the thermo–mechanical properties (e.g., glass transition temperature and Young’s modulus) of experimentally investigated CEILs for producing multi-functional polymer materials. Here, a completely reproducible and reliable computational protocol is provided to design, test and tune poly(ionic liquids) based on epoxidised ionic liquid monomers for future multi-functional thermoset polymers.

Elucidating sequence and solvent specific design targets to protect and stabilize enzymes for biocatalysis in ionic liquids

2017 ◽  
Vol 19 (26) ◽  
pp. 17426-17433 ◽  
Author(s):  
K. G. Sprenger ◽  
J. G. Plaks ◽  
J. L. Kaar ◽  
J. Pfaendtner
Keyword(s):  
Ionic Liquids ◽  
Structure Function ◽  
Molecular Level ◽  
Specific Design ◽  
Host Environment ◽  
Host Interactions

For many different frameworks, the structure, function, and dynamics of an enzyme is largely determined by the nature of its interactions with the surrounding host environment, thus a molecular level understanding of enzyme/host interactions is essential to the design of new processes and applications.

scholarly journals Insight into molecular-level interactions between imidazolium-based ionic liquids and cellulose combining NMR, SAXS and MD simulations

2019 ◽  
Vol 75 (a1) ◽  
pp. a268-a268
Author(s):  
Aparna Annamraju ◽  
Nicholas D. Smith ◽  
Loukas Petridis ◽  
Hugh O'Neill ◽  
Sai Venkatesh Pingali ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Molecular Level ◽  
Md Simulations ◽  
Insight Into

Glucose in dry and moist ionic liquid: vibrational circular dichroism, IR, and possible mechanisms

2020 ◽  
Vol 22 (19) ◽  
pp. 10726-10737 ◽  
Author(s):  
Jan Blasius ◽  
Roman Elfgen ◽  
Oldamur Hollóczki ◽  
Barbara Kirchner
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Circular Dichroism ◽  
Molecular Level ◽  
Vibrational Circular Dichroism ◽  
Circular Dichroïsm

The molecular level specification of glucose monomers in ionic liquids and their mixtures with water helps understanding cellulose processing in these liquids.

The complex structure of ionic liquids at an atomistic level: from “red-and-greens” to charge templates

2014 ◽  
Vol 86 (2) ◽  
pp. 119-133 ◽  
Author(s):  
Karina Shimizu ◽  
Carlos E.S. Bernardes ◽  
José N. Canongia Lopes
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Ab Initio ◽  
Molecular Species ◽  
Molecular Level ◽  
Complex Structure ◽  
Molecular Ions ◽  
Solid Substrates ◽  
Pure Substances ◽  
Species Mixtures

Abstract In this article, we discuss how the relation between interactions and structure in ionic liquids (ILs) can be probed at a molecular level using ab initio and molecular dynamics (MD) methodologies. The first part of the discussion will focus on the unique and complex properties of ILs as pure substances including the existence of an extended and flexible polar network and the possibility of a second nanosegregated subphase containing the nonpolar residues of the molecular ions that constitute some ILs. The discussion will then be extended to IL plus molecular species mixtures/solutions. In this context the concept of ILs as charge templates for the electronic make-up of the molecular species will be analyzed at length. Finally, that concept will be extended to ILs adsorbed over solid substrates.

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