AI Article Synopsis
- Viologen-based ionic liquids, particularly [VIO][TfN], show diverse microscopic structures when subjected to different temperatures, specifically from 400 to 800 K.
- Through molecular dynamics simulations, it was found that [VIO][TfN] demonstrates characteristics of supercooled liquids, maintaining diffusion and structural relaxation at lower temperatures.
- The study indicates that the behavior of [VIO][TfN] resembles that of fragile glass formers, with a notable difference in how diffusion and relaxation occur, influenced by the dynamics of ion cage interactions.
Article Abstract
Viologen-based ionic liquids can form various microscopic structures at different temperatures. In this work, the dynamics of dimethyl-viologen bis-(tetrafluoroborate) ([VIO][TfN]) ionic liquid within 400-800 K has been exploited by molecular dynamics simulations. [VIO][TfN] exhibits a supercooled liquid analogous diffusion and structural relaxation even at temperature T = 400 K, and behaves more like simple liquids as temperature increases. The variation of the diffusion constant and structural relaxation time with temperature follows a super-Arrhenius law; both can be fitted by two Arrhenius laws with a crossover temperature or fitted by a VFT law. [VIO][TfN] behaves as a fragile glass former. The decoupling of diffusion and relaxation is observed in [VIO] but not in [TfN]. The variation of dynamics with temperature is attributed to the time differences of the persistence in ion cage and exchange out of ion cage.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1007/s00894-020-4317-8 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Understanding the Topology Freezing Temperature of Vitrimer-Like Materials through Complementary Structural and Rheological Analyses for Phase-Separated Network.
ACS Macro Lett
January 2025
Department of Life Science and Applied Chemistry, Graduated School of Engineering, Nagoya Institute of Technology, Gokiso-cho Showa-ku, Nagoya-city, Aichi 466-8555, Japan.
Vitrimers are sustainable cross-linked polymers characterized by an associative bond exchange mechanism within their network. A well-known feature of vitrimers is the Arrhenius dependence of the viscosity or relaxation time. Another important aspect is the existence of a topology-freezing temperature (), which represents a transition between the viscoelastic solid state and the malleable viscoelastic liquid state.
View Article and Find Full Text PDFSpecificity and tunability of efflux pumps: A new role for the proton gradient?
PLoS Comput Biol
January 2025
Department of Physics, University of Toronto, Toronto, Ontario, Canada.
Efflux pumps that transport antibacterial drugs out of bacterial cells have broad specificity, commonly leading to broad spectrum resistance and limiting treatment strategies for infections. It remains unclear how efflux pumps can maintain this broad spectrum specificity to diverse drug molecules while limiting the efflux of other cytoplasmic content. We have investigated the origins of this broad specificity using theoretical models informed by the experimentally determined structural and kinetic properties of efflux pumps.
View Article and Find Full Text PDFIon-Ion Structural Correlation and Dynamics of Water in Aqueous NaCl Solutions with a Wide Range of Concentrations.
J Phys Chem B
January 2025
Department of Chemistry, Birla Institute of Technology and Science, Pilani, Pilani Campus, Rajasthan 333031, India.
The behavior of water in concentrated ionic solutions, including supersaturated conditions, is crucial for numerous material and energy conversion processes and fundamental research. All electrolytes whether they "structure-make" or "structure-break" the water structure lead to slower water motion. This study investigates the structure and dynamics of aqueous NaCl solutions across a wide range of concentrations.
View Article and Find Full Text PDFSingle-molecule Magnet Properties of Silole- and Stannole-ligated Erbium Cyclo-octatetraenyl Sandwich Complexes.
Chemistry
January 2025
University of Sussex, Department of Chemistry, School of Life Sciences, BN1 9QJ, Brighton, UNITED KINGDOM OF GREAT BRITAIN AND NORTHERN IRELAND.
The synthesis, structures and magnetic properties of an η5-silole complex and an η5-stannole complex of erbium are reported. The sandwich complex anions [(η5-CpSi)Er(η8-COT)]- and [(η5-CpSn)Er(η8-COT)]-, where CpSi is [SiC4-2,5-(SiMe3)2-3,4-Ph2]2- (1Si), CpSn is [SnC4-2,5-(SiMe3)2-3,4-Me2]2- (1Sn) and COT = cyclo-octatetraenyl, were obtained as their [K(2.2.
View Article and Find Full Text PDFAs more powerful high performance computing resources are becoming available, there is a new opportunity to bring the unique capabilities of molecular dynamics (MD) simulations to cell-scale systems. Membranes are ubiquitous within cells and are responsible for a diverse set of essential biological functions, but building atomistic models of cell-scale membranes for MD simulations is immensely challenging because of their vast sizes, complex geometries, and complex compositions. To meet this challenge, we have developed xMAS Builder (E perimentally-Derived embranes of rbitrary hape Builder), which is designed to take experimental lipidomics and structural (e.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!