The large number of possible ionic liquids makes fully empirical design virtually impossible. In this work, we show how targeted modifications can be and have been used to find the relevant structural features that define properties liquids.

Room temperature ionic liquids are considered to have huge potential for practical applications such as batteries. However, their high viscosity presents a significant challenge use changing from niche ubiquitous. The modelling and prediction of in is the subject an ongoing debate involving two competing hypotheses: molecular local mechanisms versus collective long-range mechanisms. To distinguish between these theories, we compared liquid with its uncharged, isoelectronic, isostructural...

Ionic liquids are an attractive material class due to their wide liquid range, intrinsic ionic conductivity, and high chemical as well electrochemical stability. However, the widespread use of is hindered by significantly higher viscosities compared conventional molecular solvents. In this work, we show how transport properties can be altered significantly, even for isostructural ions that have same backbone. To end, structure-property relationships been determined a set 16 systematically...

Interchangeable functional groups for imide ions are investigated computationally, new ILs with low/high viscosity designed<italic>a priori</italic>and experimentally characterised.

The interplay of fluorination, flexibility, and mass affects the transport properties imide ionic liquids. Here we show how combination experimental theoretical techniques can disentangle such confounding variables.

The overall performance of lithium batteries remains unmatched to this date. Decades optimisation have resulted in long-lasting with high energy density suitable for mobile applications. However, the electrolytes used at present suffer from low transference numbers, which induces concentration polarisation and reduces efficiency charging discharging. Here we show how targeted modifications can be systematically evolve anion structural motifs yield numbers. Using a multidisciplinary...

Anion's conformational flexibility greatly influences the rotational and translational motions of ions in imide-based ionic liquids, more than fluorination mass.

The practical use of ionic liquids (ILs) is benefiting from a growing understanding the underpinning structural and dynamic properties, facilitated through classical molecular dynamics (MD) simulations. predictive explanatory power MD simulation inextricably linked to underlying force field. A key aspect forcefield for ILs ability recover charge based interactions. Our focus in this paper on description recovery transfer polarisability effects, demonstrated simulations widely used...

Ionic liquids are attractive liquid materials for many advanced applications. For targeted design, in-depth knowledge about their structure-property-relations is urgently needed. We prepared a set of novel protic ionic (PILs) with guanidinium cation either an ether or alkyl side chain and different anions. While being promising class, the available data insufficient to guide design. measured thermal transport properties, nuclear magnetic resonance (NMR) spectra as well crystalline structures...

Understanding the connection between molecular structure of ionic liquids and their properties is paramount importance for practical applications. However, this can only be established if a broad range physicochemical on different length time scales already available. Even then, interpretation results often remains ambiguous due to natural limits experimental approaches. Here we use fast-field cycling (FFC) access both translational rotational dynamics liquids. These combined with...

Novel phosphonium-based ionic liquids with different anions as well side chain composition and length in the cations exhibit transport properties deviating from ideal behaviour. This is attributed to ionicity evident Haven ratio fractional Walden rule.

Ionic liquids (ILs) are promising electrolytes, although their often high viscosity remains a serious drawback. The latter can be addressed by the introduction of multiple ether functionalization. Based on highly atom efficient synthesis tris(2-ethoxyethyl) phosphine, several new phosphonium ionic were prepared, which allows studying influence side chains. Their most important physicochemical properties have been determined and will interpreted using established approaches like ionicity,...

One of the few properties common to all ionic liquids is their inherent electrical conductivity, which makes them promising candidates for advanced electrochemical applications. A central finding in this respect that measured conductivity almost always lower than one obtained from Nernst–Einstein relation. There has been much dispute about whether correlated motion, charge transfer, or some sort aggregation reason difference. In work, we apply density functional theory-based descriptors...

Single-ion conducting liquid electrolytes are key to achieving rapid charge/discharge in Li secondary batteries. The Li+ transference (or transport) numbers the defining properties of such and have been discussed framework concentrated solution theories. However, connection between macroscopic microscopic ion dynamics remains unclear. Molecular simulations were performed obtain direct information regarding behaviors highly electrolytes, relationships these number determined under...

Ionic liquids are attractive and safe electrolytes for diverse electrochemical applications such as advanced rechargeable batteries with high energy densities. Their properties that beneficial storage conversion include negligible vapor-pressure, intrinsic conductivity well stability. To explore the suitability of a series ionic small ammonium cations potential battery applications, we investigated their thermal transport properties. We studied influence symmetrical imide-type anions...

The curled cation structures of ionic liquids with three ether groups show significantly accelerated dynamics compared to the structural analogues alkyl side chains.

Here we present ionic liquids composed of highly symmetric cations and anions. The show competitive physical properties despite the high symmetry. observed behaviour is rationalised with concept configurational entropy.

Ionic liquids (ILs) are a promising class of solvents, functional fluids and electrolytes that high interest for both basic as well applied research. For further fundamental understanding ILs successful implementation in technical processes, deeper insight into transport properties their interrelations is particular importance. In this contribution we synthesised series mostly novel protic aprotic based on the tetramethylguanidinium (TMG) cation derivative superbase guanidine. Different...

As a result of continuing ionic liquid research, it becomes clearer that charge transfer in liquids has physical reality. In recent publication, we demonstrated the utility simple density functional theory descriptors to estimate for large number ion combinations, which is possible because ions are treated separately. A major disadvantage found was systematically overestimated. this work, introduce correction account losses Coulomb attraction when transferred from anion cation. We find...

This work examines the effect of different functional groups on physical properties a series homobaric alkylimidazolium ionic liquids.

Intermolecular interactions in ionic liquids are mainly governed by Coulombic forces. Attraction between cations has been previously observed and was attributed to dispersion nonpolar moieties, hydrogen bonding, or π stacking. In this study, we present the intriguing behavior of tetracyanoborate anions that, unlike their dicyanamide tricyanomethanide counterparts, form dimers both solid liquid phases. A joint simulation experimental study uncovers origin such anion–anion attraction:...

Targeted modifications of the 1 : 2 Choline-and-geranate (CAGE) structure promote formation room-temperature ionic liquid crystals.