Deep eutectic solvents (DES) are a class of solvents frequently composed of choline chloride and a neutral hydrogen bond donor (HBD) at ratios of 1:1, 1:2, or 1:3, respectively. As cost-effective and eco-friendly solvents, DESs have gained considerable popularity in multiple fields, including materials, separations, and nanotechnology. In the present work, a comprehensive set of transferable parameters have been fine-tuned to accurately reproduce bulk-phase physical properties and local intermolecular interactions for 8 different choline chloride-based DESs. This nonpolarizable force field, OPLS-DES, gave near quantitative agreement at multiple temperatures for experimental densities, viscosities, heat capacities, and surface tensions yielding overall mean absolute errors (MAEs) of ca. 1.1%, 1.6%, 5.5%, and 1.5%, respectively. Local interactions and solvent structuring between the ions and HBDs, including urea, glycerol, phenol, ethylene glycol, levulinic acid, oxalic acid, and malonic acid, were accurately reproduced when compared to radial distribution functions and coordination numbers derived from experimental liquid-phase neutron diffraction data and from first-principles molecular dynamics simulations. The reproduction of transport properties presented a considerable challenge and behaved more like a supercooled liquid near room temperature; higher-temperature simulations, e.g., 400-500 K, or an alternative polarizable force field is recommended when computing self-diffusion coefficients.
This research output has an Altmetric Attention Score of 6. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 20 July 2023.
All research outputs
#9,556,981
of 34,376,207 outputs
Outputs from Journal of Physical Chemistry B
#3,684
of 17,745 outputs
Outputs of similar age
#117,378
of 373,016 outputs
Outputs of similar age from Journal of Physical Chemistry B
#31
of 274 outputs
Altmetric has tracked 34,376,207 research outputs across all sources so far. This one has received more attention than most of these and is in the 72nd percentile.
So far Altmetric has tracked 17,745 research outputs from this source. They receive a mean Attention Score of 3.5. This one has done well, scoring higher than 79% of its peers.
Older research outputs will score higher simply because they've had more time to accumulate mentions. To account for age we can compare this Altmetric Attention Score to the 373,016 tracked outputs that were published within six weeks on either side of this one in any source. This one has gotten more attention than average, scoring higher than 68% of its contemporaries.
We're also able to compare this research output to 274 others from the same source and published within six weeks on either side of this one. This one has done well, scoring higher than 88% of its contemporaries.
