scholarly journals Design principles from multiscale simulations to predict nanostructure in self-assembling ionic liquids

2018 ◽  
Vol 206 ◽  
pp. 159-181 ◽  
Author(s):  
Benjamin T. Nebgen ◽  
Harsha D. Magurudeniya ◽  
Kevin W. C. Kwock ◽  
Bryan S. Ringstrand ◽  
Towfiq Ahmed ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Domain Structure ◽  
Md Simulations ◽  
Design Principles ◽  
Multiscale Simulations ◽  
Aqueous Mixtures ◽  
Effective Fragment Potential ◽  
Self Assembling ◽  
Nanoscale Structure

Nanoscale MD simulations with the Effective Fragment Potential are performed on aqueous mixtures of dialkylimidazolium ILs paired with three anions, producing insights on ionic domain structure. Ionic domain structure is correlated to nanoscale structure as determined by SAXS.

Molecular design principles of ionic liquids with a sulfonyl fluoride moiety

2021 ◽  
Vol 45 (5) ◽  
pp. 2443-2452 ◽  
Author(s):  
David J. Siegel ◽  
Grace I. Anderson ◽  
Noah Cyr ◽  
Daniel S. Lambrecht ◽  
Matthias Zeller ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Molecular Design ◽  
Design Principles ◽  
New Family ◽  
Sulfonyl Fluoride

New family of SO2F-functionalized ionic liquids.

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

Design Principles for Ionic Liquids in Drug Delivery Systems

2021 ◽  
pp. 1-12
Author(s):  
Md. Raihan Chowdhury ◽  
Md. Nurunnabi ◽  
Masahiro Goto
Keyword(s):  
Drug Delivery ◽  
Ionic Liquids ◽  
Drug Delivery Systems ◽  
Design Principles ◽  
Delivery Systems

Multiscale Simulations of Domains in Ferroelectrics

Domain Walls ◽  
2020 ◽  
pp. 311-339
Author(s):  
S. Liu ◽  
I. Grinberg ◽  
A. M. Rappe
Keyword(s):  
Density Functional ◽  
Large Scale ◽  
Mean Field Theory ◽  
Mean Field ◽  
Md Simulations ◽  
Relaxor Ferroelectrics ◽  
Ferroelectric Materials ◽  
Multiscale Simulations ◽  
Challenges And Opportunities ◽  
Physically Based

This chapter focuses on recent studies of ferroelectrics, where large-scale molecular dynamics (MD) simulations using first-principles-based force fields played a central role in revealing important physics inaccessible to direct density functional theory (DFT) calculations but critical for developing physically-based free energy functional for coarse-grained phase-field-type simulations. After reviewing typical atomistic potentials of ferroelectrics for MD simulations, the chapter describes a progressive theoretical framework that combines DFT, MD, and a mean-field theory. It then focuses on relaxor ferroelectrics. By examining the spatial and temporal polarization correlations in prototypical relaxor ferroelectrics with million-atom MD simulations and novel analysis techniques, this chapter shows that the widely accepted model of polar nanoregions embedded in a non-polar matrix is incorrect for Pb-based relaxors. Rather, the unusual properties of theses relaxor ferroelectrics stem from the presence of a multi-domain state with extremely small domain sizes (2–10 nanometers), giving rise to a greater flexibility for polarization rotations and the ultrahigh dielectric and piezoelectric responses. Finally, this chapter discusses the challenges and opportunities for multiscale simulations of ferroelectric materials.

An inelastic neutron scattering, Raman, far-infrared, and molecular dynamics study of the intermolecular dynamics of two ionic liquids

2020 ◽  
Vol 22 (16) ◽  
pp. 9074-9085 ◽  
Author(s):  
Thamires A. Lima ◽  
Vitor H. Paschoal ◽  
Rafael S. Freitas ◽  
Luiz F. O. Faria ◽  
Zhixia Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Power Spectrum ◽  
Neutron Scattering ◽  
Inelastic Neutron Scattering ◽  
Far Infrared ◽  
Md Simulations ◽  
Inelastic Neutron ◽  
Tetraalkylammonium Cations

The THz dynamics of ionic liquids based on tetraalkylammonium cations were investigated by a combined usage of inelastic neutron scattering (INS), Raman, and far-infrared (FIR) spectroscopies and the power spectrum calculated by molecular dynamics (MD) simulations.

Nanoscale Structure in Short‐Chain Ionic Liquids

ChemPhysChem ◽  
2020 ◽  
Vol 21 (17) ◽  
pp. 1887-1897
Author(s):  
Diego Pontoni ◽  
Marco DiMichiel ◽  
Moshe Deutsch
Keyword(s):  
Ionic Liquids ◽  
Short Chain ◽  
Nanoscale Structure
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