Self-Diffusion and Heteroassociation in an Acetone–Chloroform Mixture at 298 K

Golubev, Vasiliy A.; Гурина, Д. Л.; Kumeev, R. S.

doi:10.1134/s0036024418010090

Cited by 16 publications

(7 citation statements)

References 18 publications

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“…37 Thus, the D values determined for both ions in C 12 mimTFSA at 298.2 K are reasonable. The self-diffusion coefficients D determined for CL, BZ, and PC at 298.2 K in the present investigation (23.85 × 10 −10 , 21.863 × 10 −10 , and 5.170 × 10 −10 m 2 s −1 , respectively) are comparable with those previously reported (26.1 × 10 −10 m 2 s −1 at 298.2 K, 38 23.9 × 10 −10 m 2 s −1 at 303.2 K, 39 and 5.2 × 10 −10 m 2 s −1 at 298.2 K, 40 respectively).…”

Section: Resultssupporting

confidence: 92%

Solvation structure and dynamics of coumarin 153 in an imidazolium-based ionic liquid with chloroform, benzene, and propylene carbonate

Takamuku

Nishiyama

Kawano

et al. 2023

Phys. Chem. Chem. Phys.

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Section: Resultssupporting

confidence: 92%

Solvation structure and dynamics of coumarin 153 in an imidazolium-based ionic liquid with chloroform, benzene, and propylene carbonate

Takamuku

Nishiyama

Kawano

et al. 2023

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 84%

“…To confirm that D CHCl 3 was realistic, we compared the value with the self-diffusion constant of chloroform in pure chloroform obtained experimentally. This has been measured to be approximately 2.6 nm 2 ns −1 at 298 K. 28 The diffusion value calculated for the 60 wt % chloroform containing film at 310 K was ∼0.9 nm 2 ns −1 . The higher temperature used in the simulation would be expected to lead to a slight increase in the self-diffusion, but this can be easily offset by the presence of CBP, which would lead to a marked decrease.…”

Section: Systemmentioning

confidence: 94%

Evolution and Morphology of Thin Films Formed by Solvent Evaporation: An Organic Semiconductor Case Study

Lee

Sanzogni

Burn

et al. 2020

ACS Appl. Mater. Interfaces

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The crucial role played by the solution–vapor interface in determining the growth and morphology of an organic semiconductor thin film formed by solvent evaporation has been examined in atomic detail. Specifically, how the loss of individual solvent molecules from the surface of the solution induces solute assembly has been studied using molecular dynamics simulations. The system consisted of bis(2-phenylpyridine) (acetylacetonate)iridium(III) [Ir(ppy)2(acac)] and 4,4′-bis(N-carbazolyl)-1,1′-biphenyl (CBP) in chloroform at 310 K. The simulations clearly indicate that (a) the system does not undergo uniform phase separation (spinodal decomposition), (b) solute aggregation initiates at the solution–vapor interface, (c) the distribution of solvent in the film is nonhomogeneous, (d) this nonhomogeneous distribution can induce preferential alignment of host molecules, and (e) a portion of the solvent likely remains trapped within the film. The work not only demonstrates the ability to directly model evaporation in atomic detail on the relevant length scales but also shows that atomistic simulations have the potential to shed new light on morphological properties of a wide range of organic semiconductor devices manufactured using solution-processing methods.

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“…Thus, for different dendrimer systems the value of this ratio varies over a wide range (from 0.93 to 0.6). 40–42 Here, we would like to underline the fact that eqn (4) is not valid even for a practically ideal system for studies of dendrimer topology, such as a carbosilane dendrimer.…”

Section: Resultsmentioning

confidence: 99%

“…39), but in the case of dendrimers there is doubt that it gives correct results. [40][41][42] It is important to note that the size is often compared with experimental values and is used as a reference point to confirm the correctness of a chosen model for a macromolecule. Incorrect calibration casts doubt on all simulation results obtained.…”

Section: Introductionmentioning

confidence: 99%