A theoretical study on intermolecular hydrogen bonds of isopropanol-water clusters

Guo, Shuntang; Zhu, Chun; Gu, Jiao; Ma, Chaoqun; Gao, Hui; Li, Lei; Zhang, Ye; Li, Xin; Wang, Zirui; Wei, Yitao; Wang, Guoyu; Shen, Jialu

doi:10.1007/s00214-022-02865-x

Cited by 5 publications

(4 citation statements)

References 44 publications

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“…Contrary to the speculation that the water structure is either enhanced or destroyed in an alcohol solution, the local structure of water in a concentrated methanol–water solution studied in [ 16 ] was very similar to the one in pure water. The conclusion was that the anomalous thermodynamic properties of alcohol–water mixtures arise from incomplete mixing as a result of cluster formation as well as the self-aggregation of the alcohol [ 42 , 43 ], rather than from water restructuring.…”

Section: Resultsmentioning

confidence: 99%

Probing the Molecular Dynamics of Aqueous Binary Solutions with THz Time-Domain Ellipsometry

Mazaheri

Papari

Andreone

2023

Sensors

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Using a customized time-domain ellipsometer operating in the THz range, the molecular dynamics of a liquid binary solution based on water and isopropyl alcohol (2-propanol) is investigated. The setup is capable of detecting small changes in the optical properties of the mixture within a single measurement. The complex dielectric response of samples with different concentrations is studied through the direct measurement of the ellipsometric parameters. The results are described using an effective Debye model, from which the relaxation parameters associated with different activation energies can be consistently extracted. Significant deviations between experimental data and the theoretical expectations at an intermediate volume percentage of 2-propanol in water are observed and interpreted as produced by competing effects: the creation/destruction of hydrogen bonding on the one hand, and the presence of cluster/aggregation between water and alcohol molecules on the other.

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Section: Resultsmentioning

confidence: 99%

Probing the Molecular Dynamics of Aqueous Binary Solutions with THz Time-Domain Ellipsometry

Mazaheri

Papari

Andreone

2023

Sensors

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“…Like ethanol, an analytical calibration curve based on C−O stretching was also constructed for IPA and correlation coefficient ( R 2 ) was found to be less than 0.700 (data not shown). Density functional theory (DFT) calculation supported the deformation of IPA molecules in presence of water [26] . They reported that the aqua-IPA changes their structure from a planar ring structure to a three-dimensional cage structure when the number of water molecules around IPA become 5 (IPA-(H 2 O) 5 ).…”

Section: Methods Detailsmentioning

confidence: 93%

Assessment of quality of commercial hand sanitizers using Fourier transform infrared spectroscopy and gas chromatography

Alam,

Rahat,

Upoma

et al. 2023

MethodsX

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“…These clusters can affect the heat transfer dynamics of the mixture by acting as barriers to heat transfer, reducing the overall heat transfer coefficient and affecting the thermal conductivity of the mixture. The clusters can be relatively stable and long-lived, and their size and shape can depend on the concentration of the molecules and the temperature (Guo et al, 2022). Additionally, the hydrogen bonding can increase the viscosity and surface tension of the mixture, making it more resistant to flow.…”

Section: Discussionmentioning

confidence: 99%

“…The heat transfer properties of the mixture are also affected by the concentration of IPA; at low concentrations, the heat transfer properties are dominated by water, but as the concentration of IPA increases, both water and IPA affect the heat transfer properties. The viscosity of the mixture increases with the concentration of IPA, which can result in a decrease in the heat transfer coefficient (Al-Wahaibi, Grattoni & Muggeridge, 2007;Guo et al, 2022).…”

Section: Discussionmentioning

confidence: 99%

Quality assessment of the commercially available alcohol-based hand sanitizers with femtosecond thermal lens spectroscopy

Chakraborty

Rawat

Mishra

et al. 2023

PeerJ Analytical Chemistry

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Using femtosecond-pulse-induced thermal lens spectroscopy (FTLS), we report a novel method for the quality measurements of alcohol-based hand sanitizers (ABHS). To sustain its effectiveness, the ABHS must contain the recommended concentration of alcohol content. We diluted the hand sanitizer with water to reduce the quantity of alcohol in the mixture and then performed thermal measurements on it. We performed both dual-beam Z-scan and time-resolved TL measurements to identify the alcoholic content in the ABHS. The thermal lens (TL) signal of the solvent is capable of detecting any relative change in the alcohol content in the mixture. Our technique, therefore, emerges as a sensitive tool for quality testing of alcohol-based hand sanitizers.

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A theoretical study on intermolecular hydrogen bonds of isopropanol-water clusters

Cited by 5 publications

References 44 publications

Probing the Molecular Dynamics of Aqueous Binary Solutions with THz Time-Domain Ellipsometry

Probing the Molecular Dynamics of Aqueous Binary Solutions with THz Time-Domain Ellipsometry

Assessment of quality of commercial hand sanitizers using Fourier transform infrared spectroscopy and gas chromatography

Quality assessment of the commercially available alcohol-based hand sanitizers with femtosecond thermal lens spectroscopy

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