Raman structural study of ethylene glycol and 1,3-propylene glycol aqueous solutions

Liubimovskii, Sergei O.; Novikov, V.S.; Ustynyuk, L. Yu.; Ivchenko, Pavel V.; Prokhorov, K. A.; Kuzmin, V.V.; Sagitova, E.A.; Godyaeva, Maria; Gudkov, Sergey V.; Darvin, Maxim E.; Nikolaeva, Goulnara Yu.

doi:10.1016/j.saa.2022.121927

Cited by 17 publications

(3 citation statements)

References 41 publications

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“…Because the two terminal sites (O and C) of the OCCC dihedral possess charges, the application of the charge-group concept requires reparameterization of the torsion potential. Propanediol has been extensively studied by quantum chemical calculations in the gas phase ,− as well as by Raman spectroscopy. ,, In the gas phase, lowest-energy conformers have gauche OCCC arrangements showing that conformational trends in ethanediol are maintained in propanediol. In the liquid phase, at least three different conformers are present, i.e., tGG’g, tGGt, and gGGg .…”

Section: Resultsmentioning

confidence: 99%

“…Propanediol has been extensively studied by quantum chemical calculations in the gas phase 63,84−86 as well by Raman spectroscopy. 10,11,87 In the gas phase, lowest-energy conformers have gauche OCCC arrangements showing that conformational trends in ethanediol are maintained in propanediol. In the liquid phase, at least three different conformers are present, i.e., tGG'g, tGGt, and gGGg.…”

Section: The Journal Ofmentioning

confidence: 99%

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Transferable Anisotropic Mie Potential Force Field for Alkanediols

Fleck,

Darouich,

Hansen

et al. 2024

J. Phys. Chem. B

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The development of force fields for polyfunctional molecules, such as alkanediols, requires a careful account of different average intramolecular conformations for gas states compared to dense liquid states, where intra-and intermolecular hydrogen bonds compete. In the present work, the transferable anisotropic Mie (TAMie) potential is extended to 1,n-alkanediols. Using the convention that intramolecular nonbonded interactions up to and including the third neighbor are excluded, all force field parameters developed previously for 1-alcohols were transferred to 1,5-pentanediol and beyond, with good agreement with experimental phase equilibrium data. To obtain trans−gauche ratios of 1,2ethanediol and 1,3-propanediol that are consistent with experimental results, the propensities for intra-and intermolecular hydrogen bonds had to be balanced. This was achieved by parameterizing the intramolecular dihedral energy functions governing the O−C−C−O and O−C−C−C angles while intramolecular charge−charge interactions were active. All partial charges belonging to a functional group are collected in a charge group and all interactions among two charge groups are evaluated even if they are separated by less than three bonds. With this approach, it is possible to apply the nonbonded parameters from 1-alcohols to alkanediols without further refinement. The agreement with experimental phase equilibrium and shear viscosity data is of similar quality as for the 1-alcohols and the trans−gauche ratio agrees with literature results from spectroscopic measurements and ab initio calculations.

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Section: Resultsmentioning

confidence: 99%

Section: The Journal Ofmentioning

confidence: 99%

Transferable Anisotropic Mie Potential Force Field for Alkanediols

Fleck,

Darouich,

Hansen

et al. 2024

J. Phys. Chem. B

View full text Add to dashboard Cite

show abstract

“…To exclude the possibility of specific interactions between the ADI probe and organic molecules in the experimental, the derivatives of ethylene glycol (EG) were used. These molecules are miscible with water but exhibit inferior affinity toward ADI (Table S1 and S2); furthermore, related previous studies on EG in water could be used as references although they were usually performed at much higher concentrations (e.g., on the scale of 10 % or more) [46] . The solutes EG and derivatives including ethylene glycol dimethyl ether (DEM), ethylene glycol diethyl ether (DEE), and monodispersed polyethylene glycol (PEG) PEG 16 , PEG 32 , PEG 45 and PEG (C32‐L16) (macrocyclic PEG with a uniform molecular weight of 722, 1,427, 1,999 and 2,215 Da, Figure 4a and Figure S15) are added at a molar concentration of 10 −3 M for small molecules or a calculated equivalent concentration based on total repeating units for EG polymers.…”

Section: Resultsmentioning

confidence: 99%

Water‐Ice Microstructures and Hydration States of Acridinium Iodide Studied by Phosphorescence Spectroscopy

Liu,

Su,

Chen

et al. 2024

Angewandte Chemie

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Ice has been suggested to have played a significant role in the origin of life partly owing to its ability to concentrate organic molecules and promote reaction efficiency. However, the techniques for studying organic molecules in ice are absorption‐based, which limits the sensitivity of measurements. Here we introduce an emission‐based method to study organic molecules in water ice: the phosphorescence displays high sensitivity depending on the hydration state of an organic salt probe, acridinium iodide (ADI). The designed ADI aqueous system exhibits phosphorescence that can be severely perturbed when the temperature is higher than 110 K at a concentration of the order of 10‐5M, indicating changes in hydration for ADI. Using the ADI phosphorescent probe, it is found that the microstructures of water ice, i.e., crystalline vs. glassy, can be strongly dictated by a trace amount (as low as 10‐5M) of water‐soluble organic molecules. Consistent with cryoSEM images and temperature‐dependent Raman spectral data, the ADI is dehydrated in more crystalline ice and hydrated in more glassy ice. The current investigation serves as a starting point for using more sensitive spectroscopic techniques for studying water‐organics interactions at a much lower concentration and wider temperature range.

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Electrolyte Engineering of Quasi‐Solid‐State Thermocells for Low‐Grade Heat Harvest at Sub‐Zero Temperatures

Liu,

Hu,

et al. 2024

Advanced Energy Materials

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The pursuit of sustainable energy technologies has led to considerable interest in waste heat harvest from various energy sources. Thermocells (TECs), using the thermogalvanic effect, hold high potential in converting low‐grade heat directly into electricity. Optimizing thermopower and ensuring adaptability in low or sub‐zero temperature conditions are crucial for the advancement of next‐generation TECs. To address these challenges, in this work, a composite hydrogel electrolyte incorporating ethylene glycol (EG) and Ti3C2Tx MXene nanosheets is rationally engineered. EG boosts thermopower by increasing solvation entropy change and concentration ratio difference of redox ions; it also prevents freezing by disrupting hydrogen bonds among water molecules. Meanwhile, hydrophilic MXene nanosheets facilitate gelation process, improve mechanical strength, and further bond to water molecules to enhance anti‐freezing and moisture‐retaining capabilities. The TECs fabricated on this composite hydrogel electrolyte exhibit a notably increased thermopower of 2.04 mV K−1 and can be continuously operated at sub‐zero temperatures down to −40 °C. Electricity‐generating TEC windows are further demonstrated to harvest all‐day low‐grade heat via utilizing the temperature difference between the indoor and the outdoor. This study proposes an electrolyte engineering strategy for long‐lasting and reliable TECs that are suitable for low‐grade heat harvesting in extreme low‐temperature conditions.

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Raman structural study of ethylene glycol and 1,3-propylene glycol aqueous solutions

Cited by 17 publications

References 41 publications

Transferable Anisotropic Mie Potential Force Field for Alkanediols

Transferable Anisotropic Mie Potential Force Field for Alkanediols

Water‐Ice Microstructures and Hydration States of Acridinium Iodide Studied by Phosphorescence Spectroscopy

Electrolyte Engineering of Quasi‐Solid‐State Thermocells for Low‐Grade Heat Harvest at Sub‐Zero Temperatures

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