Microstructural and dynamical heterogeneities in ionic liquids

YL Wang, B Li, S Sarman, F Mocci, ZY Lu… - Chemical …, 2020 - ACS Publications
Ionic liquids (ILs) are a special category of molten salts solely composed of ions with varied
molecular symmetry and charge delocalization. The versatility in combining varied cation …

Structure and nanostructure in ionic liquids

R Hayes, GG Warr, R Atkin - Chemical reviews, 2015 - ACS Publications
Much of chemistry is concerned with the study of reactions and processes in solution, that is,
where liquids are used as solvents. 2, 3 The solvent is the (excess) liquid phase in which …

Horn-like pore entrance boosts charging dynamics and charge storage of nanoporous supercapacitors

T Mo, J Peng, W Dai, M Chen, V Presser, G Feng - ACS nano, 2023 - ACS Publications
Optimizing the synergy between nanoporous carbons and ionic liquids can significantly
enhance the energy density of supercapacitors. The highest energy density has been …

Molecular dynamics simulations of ion-containing polymers using generic coarse-grained models

KH Shen, M Fan, LM Hall - Macromolecules, 2021 - ACS Publications
Molecular dynamics simulations with generic bead–spring models have been instrumental
in revealing the molecular-scale behavior that underlies structure–property relationships of …

Ionic liquid clusters: structure, formation mechanism, and effect on the behavior of ionic liquids

S Chen, S Zhang, X Liu, J Wang, J Wang… - Physical Chemistry …, 2014 - pubs.rsc.org
The microstructure of ionic liquids (ILs) has attracted much attention due to their relevance in
physiochemical properties and behavior of ILs. The existence of clusters (or …

Redox‐Addressable Single‐Molecule Junctions Incorporating a Persistent Organic Radical

S Naghibi, S Sangtarash, VJ Kumar… - Angewandte Chemie …, 2022 - Wiley Online Library
Integrating radical (open‐shell) species into non‐cryogenic nanodevices is key to unlocking
the potential of molecular electronics. While many efforts have been devoted to this issue, in …

Dual ionic and organic nature of ionic liquids

R Shi, Y Wang - Scientific Reports, 2016 - nature.com
Inherited the advantages of inorganic salts and organic solvents, ionic liquids (ILs) exhibit
many superior properties allowing them promising green solvents for the future. Although it …

Lithium-ion model behavior in an ethylene carbonate electrolyte using molecular dynamics

N Kumar, JM Seminario - The Journal of Physical Chemistry C, 2016 - ACS Publications
The performance of lithium-ion batteries is strongly dependent on the nature of the
electrolyte, and a better understanding of the role of the electrolyte in ion transport and the …

Importance of ion packing on the dynamics of ionic liquids during micropore charging

Y He, R Qiao, J Vatamanu, O Borodin… - The journal of …, 2016 - ACS Publications
Molecular simulations of the diffusion of EMIM+ and TFSI–ions in slit-shaped micropores
under conditions similar to those during charging show that in pores that accommodate only …

Structure and dynamics of coarse-grained ionomer melts in an external electric field

CL Ting, MJ Stevens, AL Frischknecht - Macromolecules, 2015 - ACS Publications
We perform molecular dynamics simulations on a set of ionomer melts in the presence of a
static, external electric field. We employ the same coarse-grained bead–spring model from …