scholarly journals Electrostatic interactions in soft particle systems: mesoscale simulations of ionic liquids

Soft Matter ◽  
2018 ◽  
Vol 14 (21) ◽  
pp. 4252-4267 ◽  
Author(s):  
Yong-Lei Wang ◽  
You-Liang Zhu ◽  
Zhong-Yuan Lu ◽  
Aatto Laaksonen
Keyword(s):  
Ionic Liquids ◽  
Physicochemical Properties ◽  
Dynamic Behavior ◽  
Computer Simulations ◽  
Molecular Interactions ◽  
Electrostatic Interactions ◽  
Particle Systems ◽  
Soft Particle ◽  
Mesoscale Simulations ◽  
Insight Into

Computer simulations provide a unique insight into the microscopic details, molecular interactions and dynamic behavior responsible for many distinct physicochemical properties of ionic liquids.

New Insight into Molecular Interactions of Imidazolium Ionic Liquids with Bovine Serum Albumin

2011 ◽  
Vol 115 (42) ◽  
pp. 12306-12314 ◽  
Author(s):  
Yang Shu ◽  
Menglin Liu ◽  
Shuai Chen ◽  
Xuwei Chen ◽  
Jianhua Wang
Keyword(s):  
Ionic Liquids ◽  
Bovine Serum Albumin ◽  
Serum Albumin ◽  
Molecular Interactions ◽  
Bovine Serum ◽  
Imidazolium Ionic Liquids ◽  
Insight Into

scholarly journals Biomolecular electrostatics and solvation: a computational perspective

2012 ◽  
Vol 45 (4) ◽  
pp. 427-491 ◽  
Author(s):  
Pengyu Ren ◽  
Jaehun Chun ◽  
Dennis G. Thomas ◽  
Michael J. Schnieders ◽  
Marcelo Marucho ◽  
...  
Keyword(s):  
Molecular Interactions ◽  
Electrostatic Interactions ◽  
Membrane Lipids ◽  
Biological Molecules ◽  
Computational Aspect ◽  
Special Importance ◽  
Computational Biophysics ◽  
Aqueous Ions ◽  
Solvation Models ◽  
Insight Into

AbstractAn understanding of molecular interactions is essential for insight into biological systems at the molecular scale. Among the various components of molecular interactions, electrostatics are of special importance because of their long-range nature and their influence on polar or charged molecules, including water, aqueous ions, proteins, nucleic acids, carbohydrates, and membrane lipids. In particular, robust models of electrostatic interactions are essential for understanding the solvation properties of biomolecules and the effects of solvation upon biomolecular folding, binding, enzyme catalysis, and dynamics. Electrostatics, therefore, are of central importance to understanding biomolecular structure and modeling interactions within and among biological molecules. This review discusses the solvation of biomolecules with a computational biophysics view toward describing the phenomenon. While our main focus lies on the computational aspect of the models, we provide an overview of the basic elements of biomolecular solvation (e.g. solvent structure, polarization, ion binding, and non-polar behavior) in order to provide a background to understand the different types of solvation models.

Effect of physicochemical properties of ammonium-based ionic liquids on CO2 capturing: An insight into structure-activity relationship

2020 ◽  
Vol 510 ◽  
pp. 112484 ◽  
Author(s):  
Sabahat Sardar ◽  
Asad Mumtaz ◽  
Mehwish Taneez ◽  
Masoom Yasinzai ◽  
Muhammad Imran Irshad ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Physicochemical Properties ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Structure Activity ◽  
Co2 Capturing ◽  
Insight Into

Ionic Liquids: Predictions of Physicochemical Properties with Experimental and/or DFT-Calculated LFER Parameters To Understand Molecular Interactions in Solution

2011 ◽  
Vol 115 (19) ◽  
pp. 6040-6050 ◽  
Author(s):  
Chul-Woong Cho ◽  
Ulrich Preiss ◽  
Christian Jungnickel ◽  
Stefan Stolte ◽  
Jürgen Arning ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Physicochemical Properties ◽  
Molecular Interactions

Dynamics of Ion Locking in Doubly Polymerized Ionic Liquids

2020 ◽  
Author(s):  
Swati Arora ◽  
Julisa Rozon ◽  
Jennifer Laaser
Keyword(s):  
Dielectric Constant ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Ion Pairs ◽  
Polymer Chains ◽  
Ion Motion ◽  
Charged Species ◽  
Broadband Dielectric Spectroscopy ◽  
Covalently Linked ◽  
Insight Into

<div>In this work, we investigate the dynamics of ion motion in “doubly-polymerized” ionic liquids (DPILs) in which both charged species of an ionic liquid are covalently linked to the same polymer chains. Broadband dielectric spectroscopy is used to characterize these materials over a broad frequency and temperature range, and their behavior is compared to that of conventional “singly-polymerized” ionic liquids (SPILs) in which only one of the charged species is attached to the polymer chains. Polymerization of the DPIL decreases the bulk ionic conductivity by four orders of magnitude relative to both SPILs. The timescales for local ionic rearrangement are similarly found to be approximately four orders of magnitude slower in the DPILs than in the SPILs, and the DPILs also have a lower static dielectric constant. These results suggest that copolymerization of the ionic monomers affects ion motion on both the bulk and the local scales, with ion pairs serving to form strong physical crosslinks between the polymer chains. This study provides quantitative insight into the energetics and timescales of ion motion that drive the phenomenon of “ion locking” currently under investigation for new classes of organic electronics.</div>

Synthesis, Characterization, and Dynamic Behavior of Well-defined Dithiomaleimide-functionalized Maltodextrins

2020 ◽  
Vol 17 (2) ◽  
pp. 85-89
Author(s):  
Francisco J. Hidalgo ◽  
Nathan A.P. Lorentz ◽  
TinTin B. Luu ◽  
Jonathan D. Tran ◽  
Praveen D. Wickremasinghe ◽  
...  
Keyword(s):  
Physicochemical Properties ◽  
Dynamic Behavior ◽  
Industrial Applications ◽  
19F Nmr ◽  
Nmr Studies ◽  
Synthetic Pathway ◽  
End Groups ◽  
Sugar End

: Maltodextrins have an increasing number of biomedical and industrial applications due to their attractive physicochemical properties such as biodegradability and biocompatibility. Herein, we describe the development of a synthetic pathway and characterization of thiol-responsive maltodextrin conjugates with dithiomaleimide linkages. 19F NMR studies were also conducted to demonstrate the exchange dynamics of the dithiomaleimide-functionalized sugar end groups.

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