Computational study of the intermolecular interactions and their effect on the UV-visible spectra of the ternary liquid mixture of benzene, ethanol and propylene glycol

Hema, .; Bhatt, Tara Datt; Pant, T.C.; Dhondiyal, Charu Ch.; Rana, Meenakshi; Chowdhury, Papia; Joshi, Gaurang; Arya, Pratibha; Tiwari, Himani

doi:10.1007/s00894-020-04533-y

Cited by 14 publications

(7 citation statements)

References 31 publications

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“…The changes in the solvent–water layer around the proteins transform their dynamical properties along with distribution of nonpolar AAs (as shown in Figure ), therefore led to the temperature-swing property of SCE. The exposure of hydrophobic/hydrophilic AA residues could be controlled using different organic solvents . Extraction temperature impacted the yield rate at lower temperatures (<50 °C) and protein purity at higher temperatures (≥60 °C).…”

Section: Resultsmentioning

confidence: 99%

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Circular Extraction: Innovative Use of a Switchable Composite Extractant for Prolamin Extraction from Grain Byproducts

Chen

Li²,

Liu³

et al. 2022

ACS Food Sci. Technol.

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Prolamin, an important storage protein of grains, is able to dissolve in aqueous ethanol because of its unique hydrophilic−hydrophobic property. The low allergenicity of prolamin makes it a good replacement of gluten to maintain textural properties of gluten-free food; the film-forming property makes it an excellent coating material for candy or nuts to extend shelf life and reduce flavor loss. However, the prolamin extraction process is not environment friendly with high energy and water consumption. The utilization of the switchable extractant will minimize the environmental impact of prolamin processing and get maximum utility out of the extractant and cut down energy and water consumption as well as simplify the extraction procedures. A switchable composite extractant (SCE) has been developed for a complete extraction of zein, which is the most abundant prolamin. By virtue of the solvent temperature-swing property, the SCE-simplified zein extraction increased the solvent usefulness and reduced the energy and water consumption. The electrophoretic patterns of the protein extracted by the SCE and aqueous ethanol showed the same main bands as the commercial counterpart. The extracted zein showed a similar protein recovery rate compared to aqueous ethanol (28.74% vs 29.38%) and a similar amino acid profile and solubility in aqueous ethanol (92.35% vs 92.06%) compared to the commercial counterpart with better tensile properties (4.38 MPa vs 2.68 MPa). The advantages of this new technique are numerous: (a) energy and water consumption was largely reduced; (b) procedures were simplified since no rectification of ethanol was needed; (c) potential harm of ethanol vapor to workers or industrial environment was minimized; and (d) no additional procedure was needed for the recycling of the SCE. This method minimizes the environmental impact of prolamin processing, optimizes the extractant, reduces the energy and water consumption, and simplifies the extraction procedures.

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Section: Resultsmentioning

confidence: 99%

“…The existence of the organic solvent leads to the high exposure of hydrophilic AA residues. The relative positions of PG and EtOH were based on the research of Hema et al…”

Section: Resultsmentioning

confidence: 99%

Circular Extraction: Innovative Use of a Switchable Composite Extractant for Prolamin Extraction from Grain Byproducts

Chen

Li²,

Liu³

et al. 2022

ACS Food Sci. Technol.

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“… a The first column of each series compiles data from the literature, and the second column lists the theoretical estimates obtained by the same procedure for all systems. b From ref . c From ref . d Not found. e From ref . f From ref . g From ref . h This work, the same procedure as in footnote k. i Experimental. j From ref . k From ref . l From ref . m From ref . …”

mentioning

confidence: 99%

“… f From ref ( 53 ). g From ref ( 54 ). h This work, the same procedure as in footnote k. i Experimental.…”

mentioning

confidence: 99%

Uptake of Hydrogen Bonding Molecules by Benzene Nanoparticles

Vinklárek

Pysanenko

Pluhařová

et al. 2022

J. Phys. Chem. Lett.

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The uptake of molecules on nanometer-size clusters of polyaromatic hydrocarbons (PAHs) is important for the condensation of water on PAH aerosols in the atmosphere and for ice mantle growth on nanoparticles in the interstellar medium. We generate benzene clusters Bz N of mean size N̅ ≈ 300 (radius R̅ ≈ 2.2 Å) as a model system for the PAH nanoparticles. Using molecular beams and mass spectrometry detection, we investigate the uptake of water, methanol, and ethanol by these clusters. All picked up molecules are highly mobile on Bz N and generate clusters within <3 ms. The relative uptakes for the different investigated molecules can be directly compared and quantified. Water molecules exhibit the lowest relative pickup probability that is ∼30% lower than those for methanol and ethanol, which are approximately the same.

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“…This is known to be stabilizing with a decreased HOMO–LUMO energy gap and an increased dipole moment. These π-hydrogen bonds are often comparable in strength to conventional H bonding. − Our DFT results indicate that the EtO • is weakly bonded to the SiOH group. We suggest that the SiOH···π(aromatic ring) hydrogen bonding will increase the adsorption energy, which along with the increased molecular weight underlie the lower volatilization of PhC(Me) 2 O • compared to EtO • , thereby facilitating self-sorting to reach 3 .…”

Section: Resultsmentioning

confidence: 63%

Surface-Radical Mobility Test by Self-Sorted Recombination: Symmetrical Product upon Recombination (SPR)

2021

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We describe here a study of the mobility of the alkoxy radical on a surface by detection of its recombination product. A novel method called symmetrical product recombination (SRP) uses an unsymmetrical peroxide that upon sensitized homolysis recombines to a symmetrical product [R′OOR → R′O•↑ + •OR → ROOR]. This allows for self-sorting of the radical to enhance the recombination path to a symmetrical product, which has been used to deduce surface migratory aptitude. SPR also provides a new opportunity for mechanistic studies of interfacial radicals, including monitoring competition between radical recombination versus surface hydrogen abstraction. This is an approach that might work for other surface-borne radicals on natural and artificial particles.

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Computational study of the intermolecular interactions and their effect on the UV-visible spectra of the ternary liquid mixture of benzene, ethanol and propylene glycol

Cited by 14 publications

References 31 publications

Circular Extraction: Innovative Use of a Switchable Composite Extractant for Prolamin Extraction from Grain Byproducts

Circular Extraction: Innovative Use of a Switchable Composite Extractant for Prolamin Extraction from Grain Byproducts

Uptake of Hydrogen Bonding Molecules by Benzene Nanoparticles

Surface-Radical Mobility Test by Self-Sorted Recombination: Symmetrical Product upon Recombination (SPR)

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