Molecular Basis of Water Activity in Glycerol–Water Mixtures

Oyama, Taiji

doi:10.3389/fchem.2019.00731

Cited by 54 publications

(36 citation statements)

References 39 publications

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Section: Resultsmentioning

confidence: 99%

“…When the protein was dissolved in water with 10% (v/v) glycerol, a statistically significant decrease in conductivity to 2958.1 µS/cm was observed. Glycerol is a solvent with higher polarity able to form water-glycerol mixtures due to the hydrogen bonding network [19]. Protein solutions prepared in HFIP displayed statistically lower conductivity (P9, 23.9 µS/cm) compared to protein solutions in water (P1 7705.5 µS/cm) (p < 0.01).…”

Section: Electrical Conductivity Of the Potato Protein Solutionsmentioning

confidence: 99%

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Electrohydrodynamic Processing of Potato Protein into Particles and Fibers

2020

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Potato protein particles and fibers were produced using electrohydrodynamic processing (electrospray and electrospinning). The effect of different solvents and protein concentration on the morphology of the potato protein particles and fibers was investigated. Electrosprayed particles with average diameters ranging from 0.3 to 1.4 µm could be obtained using water and mixtures of water: ethanol (9:1) and water:glycerol (9:1). Electrosprayed particles were also obtained using the solvent hexafluoro-2-propanol (HFIP) at a protein concentration of 5% wt/v. For protein concentrations above 10% wt/v, using HFIP, electrospun fibers were produced. The release of vitamin B12, as a model bioactive compound, from potato protein electrospun fibers, was also investigated, demonstrating their potential to be utilized as encapsulation and delivery systems.

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Section: Resultsmentioning

confidence: 99%

Section: Electrical Conductivity Of the Potato Protein Solutionsmentioning

confidence: 99%

Electrohydrodynamic Processing of Potato Protein into Particles and Fibers

2020

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“…Moreover, Persson et al [57] assigned a band at 1178 cm −1 to [P-O] stretching mode for FeH 2 PO 4 and Kubicki et al [44] listed a band at 1176 cm −1 for the FeHPO 4 phosphate species. The band at 1211 cm −1 could be assigned to stretching modes of [C-C-C] and [C-O-C] of glycerol group based on the assignment by Nakagawa and Oyama [92] of 1210 cm −1 frequency observed in glycerol-water interactions [93]. Regarding the next band at 1244 cm −1 , Kubicki et al [44] assigned the band at 1250 cm −1 to [P-O-H] bending vibrations and in addition, Ahmed et al [15] assigned the band at 1227 cm −1 to [P-O-H] bending vibrations for OP on 010 goethite surface.…”

Section: Gp Ir Spectramentioning

confidence: 99%

Ab Initio Molecular Dynamics Simulations of the Interaction between Organic Phosphates and Goethite

2020

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Today’s fertilizers rely heavily on mining phosphorus (P) rocks. These rocks are known to become exhausted in near future, and therefore effective P use is crucial to avoid food shortage. A substantial amount of P from fertilizers gets adsorbed onto soil minerals to become unavailable to plants. Understanding P interaction with these minerals would help efforts that improve P efficiency. To this end, we performed a molecular level analysis of the interaction of common organic P compounds (glycerolphosphate (GP) and inositol hexaphosphate (IHP)) with the abundant soil mineral (goethite) in presence of water. Molecular dynamics simulations are performed for goethite–IHP/GP–water complexes using the multiscale quantum mechanics/molecular mechanics method. Results show that GP forms monodentate (M) and bidentate mononuclear (B) motifs with B being more stable than M. IHP interacts through multiple phosphate groups with the 3M motif being most stable. The order of goethite–IHP/GP interaction energies is GP M < GP B < IHP M < IHP 3M. Water is important in these interactions as multiple proton transfers occur and hydrogen bonds are formed between goethite–IHP/GP complexes and water. We also present theoretically calculated infrared spectra which match reasonably well with frequencies reported in literature.

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“…Interactions of water and glycerol molecules has been studied by infrared (IR) spectroscopy. 10–12 Based on molecular simulation studies on CH…O interactions, 13 they attributed the shifts of aliphatic CH stretching bands of glycerol to the lower wavenumber region (redshifts) with increasing glycerol concentrations to weak hydrogen bonding of CH to H 2 O or COH groups of other glycerol molecules. Dashnau and Vanderkooi 14 proposed a model of water–glycerol mixtures by molecular simulations.…”

Section: Introductionmentioning

confidence: 99%

Interactions of Glycerol, Diglycerol, and Water Studied Using Attenuated Total Reflection Infrared Spectroscopy

2020

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In order to examine the mixing properties of glycerol–water and diglycerol–water solutions, these solutions were measured using attenuated total reflection infrared spectroscopy. The absorbance spectra corrected for 1 µm thickness were subtracted by pure polyols for obtaining water spectra, and by pure water for polyol spectra. Both asymmetric and symmetric CH2 stretching vibration bands (around 2940, 2885 cm−1) shifted about 10 cm−1 to lower wavenumber side (redshifts) with increasing polyol concentrations, especially at higher concentrations. Redshifts of C–O–H rocking bands (around 1335 cm−1) with increasing polyol concentrations are slightly larger for diglycerol–water (10 > 6 cm−1) than glycerol–water solutions. C–O stretching bands of CHOH groups (1125 and 1112 cm−1) shift slightly but in opposite sides for glycerol and diglycerol at highest polyol concentrations (90–100 wt%). These shifts of CH2 stretching, COH rocking, and CO stretching of CHOH at higher polyol concentrations suggest interactions of outer CH2 with inner CHOH groups of surrounding polyols. The normalized band area changes with polyol concentrations could be fitted by quadratic polynomials possibly due to mixtures of different interactions between water–water, polyol–water, and polyol–polyol molecules. The OH stretching band for diglycerol 90 wt% shows three humps indicating at least three OH components: long, medium, and short H bond water molecules. Short H bond water molecules are the major component possibly between inner CHOH and outer side CH2OH groups, while the long H component might loosely bind to outer CH2OH groups.

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Molecular Basis of Water Activity in Glycerol–Water Mixtures

Cited by 54 publications

References 39 publications

Electrohydrodynamic Processing of Potato Protein into Particles and Fibers

Electrohydrodynamic Processing of Potato Protein into Particles and Fibers

Ab Initio Molecular Dynamics Simulations of the Interaction between Organic Phosphates and Goethite

Interactions of Glycerol, Diglycerol, and Water Studied Using Attenuated Total Reflection Infrared Spectroscopy

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