New venues in electron density analysis

Landeros‐Rivera, Bruno; Gallegos, Miguel; Munárriz, Julen; Laplaza, Rubén; Contreras‐García, Julia

doi:10.1039/d2cp01517j

Cited by 6 publications

(3 citation statements)

References 122 publications

(152 reference statements)

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“…During molecular interactions, there is an accumulation of electron density in the internuclear region. This accumulation helps alleviate repulsion between two molecules, leading to the formation of strong stability. , Further elaboration on the QC calculation procedures can be found in Section S2 of the Supporting Information.…”

Section: Microscopic Mechanism Analysismentioning

confidence: 99%

Phase Equilibrium of p-Xylene and Isobutanol in Ionic Liquid Separations: Thermodynamic and Mechanistic Analysis

Wang,

Ruan,

Xue

et al. 2024

ACS Sustainable Chem. Eng.

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With the continuous expansion of the global polyester industry chain, the market demand for p-xylene (PX) as an upstream raw material is becoming increasingly large. In response to the call for cleanliness, consumption reduction, emission reduction, and sustainable development, three kinds of imidazole ionic liquids (ILs) were used as extractants to efficiently clean and separate the isobutanol-PX azeotropic system for the first time in this work. The conductor-like screening model for realistic solvents (COSMO-RS) and σ-profile were used to select the best extraction agent, and then, target ILs were synthesized. Their extraction effects were analyzed through liquid−liquid phase equilibrium experiments, and the separation effect of bisulfate was the best. Furthermore, given the high cost of ILs, recycling extraction experiments were performed for the first time. Finally, this work combined molecular dynamics simulation with quantum chemistry calculation to reveal the extraction mechanism from the microscopic mechanism level, which provided theoretical support for the separation of the azeotropic system of alcohols and aromatics.

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Section: Microscopic Mechanism Analysismentioning

confidence: 99%

Phase Equilibrium of p-Xylene and Isobutanol in Ionic Liquid Separations: Thermodynamic and Mechanistic Analysis

Wang,

Ruan,

Xue

et al. 2024

ACS Sustainable Chem. Eng.

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show abstract

“…31 Using approximate expressions, Tsirelson and coworkers have made use of this and other related fields to provide a very detailed picture of interactions in crystals. 32 Other fields, like the Laplacian of r (r 2 r(r)), [33][34][35] have also been examined, although their basins have not been found as relevant for chemical purposes. Although all of these partitions provide complementary tools in the theory of chemical bonding, we feel that most of them are in a sense heirs to the QTAIM.…”

Section: Non-fuzzy Partitionsmentioning

confidence: 99%

“…Actually, the cumulants of the EDF are immediately connected with those of the nRDMs. 73,98 For instance, just as hn O i can be obtained from the EDF or from r(r) (eqn (35) and ( 36)), the average hn A n B i, where A and B are any two atoms of the system, can be computed in two different ways:…”

Section: Electron-number Distribution Functionsmentioning

confidence: 99%