Atomistic insights into deep eutectic electrolytes: the influence of urea on the electrolyte salt LiTFSI in view of electrochemical applications
Literature Information
Volker Lesch, Babak R. Rad, Jens Smiatek
The influence of urea on the conducting salt lithium bis-(trifluoromethanesulfonyl)-imide (LiTFSI) in terms of lithium ion coordination numbers and lithium ion transport properties is studied via atomistic molecular dynamics simulations. Our results indicate that the presence of urea favors the formation of a deep eutectic electrolyte with pronounced ion conductivities which can be explained by a competition between urea and TFSI in occupying the first coordination shell around lithium ions. All simulation findings verify that high urea concentrations lead to a significant increase of ionic diffusivities and an occurrence of relatively high lithium transference numbers in good agreement with experimental results. The outcomes of our study point at the possible application of deep eutectic electrolytes as ion conducting materials in lithium ion batteries.
Related Literature
Dissociative photodetachment vs. photodissociation of aromatic carboxylates: the benzoate and naphthoate anions
Juan P. Aranguren-Abrate, Claude Dedonder-Lardeux, Christophe Jouvet
DOI: 10.1039/C8CP07162D
Understanding methane/carbon dioxide partitioning in clay nano- and meso-pores with constant reservoir composition molecular dynamics modeling
Narasimhan Loganathan, Geoffrey M. Bowers, Brice F. Ngouana Wakou, Andrey G. Kalinichev
DOI: 10.1039/C9CP00851A
First-principles studies of a two-dimensional electron gas at the interface of polar/polar LaAlO3/KNbO3 superlattices
Qiang Zhu
DOI: 10.1039/C8CP07202G
Metal doped armchair graphene nanoribbons: electronic structure, carrier mobility and device properties
J. N. Han, X. He, Z. Q. Fan, Z. H. Zhang
DOI: 10.1039/C8CP06471G
Destructive role of oxygen in growth of molybdenum disulfide determined by secondary ion mass spectrometry
Paweł Piotr Michałowski, Piotr Knyps, Paweł Ciepielewski, Piotr Caban, Ewa Dumiszewska, Jacek Baranowski
DOI: 10.1039/C9CP00613C
Multiscale molecular thermodynamics of graphene-oxide liquid-phase exfoliation
Amir A. Farajian, Reza Mortezaee, Tim H. Osborn, Olga V. Pupysheva, Michael Wang, Aruna Zhamu, Bor Z. Jang
DOI: 10.1039/C8CP07115B
Spin and valley dependent electronic transport in molybdenum disulfide considering up to the second order k-dependent terms: a more exact solution
H. Khani, M. Esmaeilzadeh, F. Kanjouri
DOI: 10.1039/C8CP07395C
A unified theory of weak-field coherent control of the behavior of a resonance state
DOI: 10.1039/C9CP01014A
Theoretical description of the thermomolecular orientation of anisotropic colloids
DOI: 10.1039/C8CP06780E
Theoretical insights into the formation and stability of radical oxygen species in cryptochromes
Padmabati Mondal, Miquel Huix-Rotllant
DOI: 10.1039/C9CP00782B
You might also like
Are there alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3848-36-0) in synthesis?
When considering alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3...
How should (1R,9S,10S,12S,14E,16S,19R,20R,21S,22R)-3,9,21-Trihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1~6,9~.0~2,7~]tetracosa-2,5,7,14-tetraen-4-one (CAS: 183202-73-5) be stored?
This compound should be stored in a cool, dry place away from direct sunlight. I...
How is 3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole (CAS: 419553-16-5) typically synthesized?
3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole is synthesized through a m...
How is 5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS: 1639220-19-1) typically synthesized?
5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS...
What industries use 2-Chloro-4-(difluoromethoxy)pyridine (CAS: 1206978-15-5)?
2-Chloro-4-(difluoromethoxy)pyridine is used in the pharmaceutical industry for ...
What regulatory guidelines apply to 3-Chloro-6-methylpyridazine (CAS: 1121-79-5)?
3-Chloro-6-methylpyridazine (CAS: 1121-79-5) is classified under the Globally Ha...
Are there alternatives to Methyl 4,5-dimethyl-2-nitrobenzoate in synthesis?
Several alternatives can be used in the synthesis of Methyl 4,5-dimethyl-2-nitro...
Are there alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde in synthesis?
Alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde include other acry...
What is 3-Amino-5-chloropyridin-2-ol hydrochloride (CAS: 1261906-29-9)?
3-Amino-5-chloropyridin-2-ol hydrochloride is an organic compound with the CAS n...
What precautions should be taken when handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one (CAS: 1092349-93-3)?
When handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one, it is essential to wear...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.












![4-[(3-Chloro-2-fluorophenyl)amino]-7-methoxy-6-quinazolinyl acetate structure 4-[(3-Chloro-2-fluorophenyl)amino]-7-methoxy-6-quinazolinyl acetate structure](https://static.chemtradehub.com/structs/740/740081-22-5-f58f.webp)

