Hydrogen bonding in the Raman O–H stretching band of propylene glycol in nanometre-confined space: surface interactions and finite-size effects

Crupi, V.; Longo, Francesca; Majolino, D.; Migliardo, P.; Venuti, Valentina

doi:10.1080/14786430600880744

Cited by 3 publications

(2 citation statements)

References 11 publications

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“…All of these existing and potential applications of PG, featuring its amphiphilic nature and ability to form hydrogen bonds, would be impossible without a thorough investigation of the behavior of pure PG and its mixtures. A number of steps have been made in this direction with the experimental studies of IR and Raman spectra in order to establish the structure and hydrogen-bonds arrangement in the liquids. − Thus, in PG-water supercooled mixtures a clustering phenomenon, resulting in rather unexpected liquid–liquid phase separation, was reported . The critical role of hydrogen-bonding and microscopic organization for PG and its mixtures with water and alcohols was shown employing a number of experimental methods, such as dielectric spectra measurements, , differential calorimetry, − NMR techniques. , …”

Section: Introductionmentioning

confidence: 99%

New Force Field Model for Propylene Glycol: Insight to Local Structure and Dynamics

et al. 2017

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In this work we developed a new force field model (FFM) for propylene glycol (PG) based on the OPLS all-atom potential. The OPLS potential was refined using quantum chemical calculations, taking into account the densities and self-diffusion coefficients. The validation of this new FFM was carried out based on a wide range of physicochemical properties, such as density, enthalpy of vaporization, self-diffusion coefficients, isothermal compressibility, surface tension, and shear viscosity. The molecular dynamics (MD) simulations were performed over a large range of temperatures (293.15-373.15 K). The comparison with other force field models, such as OPLS, CHARMM27, and GAFF, revealed a large improvement of the results, allowing a better agreement with experimental data. Specific structural properties (radial distribution functions, hydrogen bonding and spatial distribution functions) were then analyzed in order to support the adequacy of the proposed FFM. Pure propylene glycol forms a continuous phase, displaying no microstructures. It is shown that the developed FFM gives rise to suitable results not only for pure propylene glycol but also for mixtures by testing its behavior for a 50 mol % aqueous propylene glycol solution. Furthermore, it is demonstrated that the addition of water to the PG phase produces a homogeneous solution and that the hydration interactions prevail over the propylene glycol self-association interactions.

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Section: Introductionmentioning

confidence: 99%

New Force Field Model for Propylene Glycol: Insight to Local Structure and Dynamics

et al. 2017

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“…The structure of alcohols has been studied by experimental techniques, such as vibrational spectroscopy, [8][9][10][11][12] neutron-, 5,13 and x-ray diffraction, 6,7,14 as well as computational methods, 4,15 but the lack of an established quantitative model has made it difficult to reconcile the different results and to connect the structures to thermodynamics and dynamics. A family of models that has been used to describe the intermolecular structure of water, as well as other networkforming systems, are the "patchy particle" models, 16 wherein typically hard spherical particles are decorated with attractive patches of one or several kinds.…”

Section: Introductionmentioning

confidence: 99%

A statistical model of hydrogen bond networks in liquid alcohols

Sillrén

Bielecki

Mattsson

et al. 2012

The Journal of Chemical Physics

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We here present a statistical model of hydrogen bond induced network structures in liquid alcohols. The model generalises the Andersson-Schulz-Flory chain model to allow also for branched structures. Two bonding probabilities are assigned to each hydroxyl group oxygen, where the first is the probability of a lone pair accepting an H-bond and the second is the probability that given this bond also the second lone pair is bonded. The average hydroxyl group cluster size, cluster size distribution, and the number of branches and leaves in the tree-like network clusters are directly determined from these probabilities. The applicability of the model is tested by comparison to cluster size distributions and bonding probabilities obtained from Monte Carlo simulations of the monoalcohols methanol, propanol, butanol, and propylene glycol monomethyl ether, the di-alcohol propylene glycol, and the tri-alcohol glycerol. We find that the tree model can reproduce the cluster size distributions and the bonding probabilities for both mono- and poly-alcohols, showing the branched nature of the OH-clusters in these liquids. Thus, this statistical model is a useful tool to better understand the structure of network forming hydrogen bonded liquids. The model can be applied to experimental data, allowing the topology of the clusters to be determined from such studies.

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UV–vis and FTIR-ATR characterization of 9-fluorenon-2-carboxyester/(2-hydroxypropyl)-β-cyclodextrin inclusion complex

Stancanelli

Ficarra

Cannavà

et al. 2008

Journal of Pharmaceutical and Biomedical Analysis

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Hydrogen bonding in the Raman O–H stretching band of propylene glycol in nanometre-confined space: surface interactions and finite-size effects

Cited by 3 publications

References 11 publications

New Force Field Model for Propylene Glycol: Insight to Local Structure and Dynamics

New Force Field Model for Propylene Glycol: Insight to Local Structure and Dynamics

A statistical model of hydrogen bond networks in liquid alcohols

UV–vis and FTIR-ATR characterization of 9-fluorenon-2-carboxyester/(2-hydroxypropyl)-β-cyclodextrin inclusion complex

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