| 11. |
- Moulin, M., et al.
(författare)
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Towards a molecular understanding of the water purification properties of Moringa seed proteins
- 2019
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Ingår i: Journal of Colloid and Interface Science. - : Elsevier BV. - 0021-9797 .- 1095-7103. ; 554, s. 296-304
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Tidskriftsartikel (refereegranskat)abstract
- Seed extracts from Moringa oleifera are of wide interest for use in water purification where they can play an important role in flocculation; they also have potential as anti-microbial agents. Previous work has focused on the crude protein extract. Here we describe the detailed biophysical characterization of individual proteins from these seeds. The results provide new insights relating to the active compounds involved. One fraction, designated Mo-CBP3, has been characterized at a molecular level using a range of biochemical and biophysical techniques including liquid chromatography, X-ray diffraction, mass spectrometry, and neutron reflection. The interfacial behavior is of particular interest in considering water purification applications and interactions with both charged (e.g. silica) and uncharged (alumina) surfaces were studied. The reflection studies show that, in marked contrast to the crude extract, only a single layer of the purified Mo-CBP3 binds to a silica interface and that there is no binding to an alumina interface. These observations are consistent with the crystallographic structure of Mo-CBP3-4, which is one of the main isoforms of the Mo-CBP3 fraction. The results are put in context of previous studies of the properties of the crude extract. This work shows possible routes to development of separation processes that would be based on the specific properties of individual proteins.
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| 12. |
- Dimmock, Andrew P., et al.
(författare)
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Modeling the Geomagnetic Response to the September 2017 Space Weather Event Over Fennoscandia Using the Space Weather Modeling Framework : Studying the Impacts of Spatial Resolution
- 2021
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Ingår i: Space Weather. - : American Geophysical Union (AGU). - 1542-7390. ; 19:5
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Tidskriftsartikel (refereegranskat)abstract
- We must be able to predict and mitigate against geomagnetically induced current (GIC) effects to minimize socio-economic impacts. This study employs the space weather modeling framework (SWMF) to model the geomagnetic response over Fennoscandia to the September 7-8, 2017 event. Of key importance to this study is the effects of spatial resolution in terms of regional forecasts and improved GIC modeling results. Therefore, we ran the model at comparatively low, medium, and high spatial resolutions. The virtual magnetometers from each model run are compared with observations from the IMAGE magnetometer network across various latitudes and over regional-scales. The virtual magnetometer data from the SWMF are coupled with a local ground conductivity model which is used to calculate the geoelectric field and estimate GICs in a Finnish natural gas pipeline. This investigation has lead to several important results in which higher resolution yielded: (1) more realistic amplitudes and timings of GICs, (2) higher amplitude geomagnetic disturbances across latitudes, and (3) increased regional variations in terms of differences between stations. Despite this, substorms remain a significant challenge to surface magnetic field prediction from global magnetohydrodynamic modeling. For example, in the presence of multiple large substorms, the associated large-amplitude depressions were not captured, which caused the largest model-data deviations. The results from this work are of key importance to both modelers and space weather operators. Particularly when the goal is to obtain improved regional forecasts of geomagnetic disturbances and/or more realistic estimates of the geoelectric field.
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| 13. |
- Drago, Victoria N., et al.
(författare)
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Neutron diffraction from a microgravity-grown crystal reveals the active site hydrogens of the internal aldimine form of tryptophan synthase
- 2024
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Ingår i: Cell Reports Physical Science. - 2666-3864. ; 5:2
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Tidskriftsartikel (refereegranskat)abstract
- Pyridoxal 5′-phosphate (PLP), the biologically active form of vitamin B6, is an essential cofactor in many biosynthetic pathways. The emergence of PLP-dependent enzymes as drug targets and biocatalysts, such as tryptophan synthase (TS), has underlined the demand to understand PLP-dependent catalysis and reaction specificity. The ability of neutron diffraction to resolve the positions of hydrogen atoms makes it an ideal technique to understand how the electrostatic environment and selective protonation of PLP regulates PLP-dependent activities. Facilitated by microgravity crystallization of TS with the Toledo Crystallization Box, we report the 2.1 Å joint X-ray/neutron (XN) structure of TS with PLP in the internal aldimine form. Positions of hydrogens were directly determined in both the α- and β-active sites, including PLP cofactor. The joint XN structure thus provides insight into the selective protonation of the internal aldimine and the electrostatic environment of TS necessary to understand the overall catalytic mechanism.
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| 14. |
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| 15. |
- Shah, F. U., et al.
(författare)
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Halogen-free chelated orthoborate ionic liquids and organic ionic plastic crystals
- 2012
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Ingår i: Journal of Materials Chemistry. - : Royal Society of Chemistry (RSC). - 0959-9428 .- 1364-5501. ; 22:14, s. 6928-6938
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Tidskriftsartikel (refereegranskat)abstract
- Five halogen-free orthoborate salts comprised of three different cations (cholinium, pyrrolidinium and imidazolium) and two orthoborate anions, bis(mandelato) borate and bis(salicylato) borate, were synthesised and characterised by DSC, X-ray diffraction and NMR. DSC measurements revealed that glass transition points of these orthoborate salts are in the temperature range from -18 to -2 degrees C. In addition, it was found that [EMPy][BScB] and [EMIm][BScB] salts have solid-solid phase transitions below their melting points, i.e. they exhibit typical features of plastic crystals. Salts of the bis(salicylato) borate anion [BScB](-) have higher melting points compared with corresponding salts of the bis(mandelato) borate anion [BMB](-). Single crystal X-ray diffraction crystallography (for [Chol][BScB] crystals) and solid-state multinuclear (C-13, B-11 and N-15) NMR spectroscopy were employed for the structural characterisation of [Chol][BScB], [EMPy][BScB] and [EMIm][BScB], which are solids at room temperature: a strong interaction between [BScB](-) anions and [Chol](+) cations was identified as (i) hydrogen bonding between OH of [Chol](+) and carbonyl groups of [BScB](-) and (ii) as the inductive C-H center dot center dot center dot pi interaction. In the other salt, [EMIm][BScB], anions exhibit pi center dot center dot center dot pi stacking in combination with C-H center dot center dot center dot pi interactions with [EMIm]+ cations. These interactions were not identified in [EMPy] [BScB] probably because of the lack of aromaticity in cations of the latter system. Our data on the formation of a lanthanum complex with bis(salicylato) borate in the liquid mixture of La3+(aq) with [Chol][BScB] suggest that this class of novel ILs can be potentially used in the extraction processes of metal ions of rare earth elements.
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| 16. |
- Škarabot, M., et al.
(författare)
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Flexoelectric Polarization in a Nematic Liquid Crystal Enhanced by Dopants with Different Molecular Shape Polarities
- 2022
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Ingår i: ACS Omega. - : American Chemical Society (ACS). - 2470-1343. ; 7:11, s. 9785-9795
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Tidskriftsartikel (refereegranskat)abstract
- Flexoelectricity may have an important impact on the switching properties of nematic and cholesteric liquid crystals due to the linear coupling between the flexoelectric polarization of the liquid crystal and the applied electric field. This coupling is the origin of the extraordinary electro-optic effect in cholesterics aligned in the uniform lying helix texture, resulting in fast switching and field control of both rise and fall times. Therefore, the flexoelectric properties of the liquid crystals have become an important issue when designing and synthesizing liquid crystal materials and/or preparing their mixtures with appropriate flexoelectric compounds (dopants). Here, we report on the flexoelectric polarization of a highly polar nematic liquid crystal host enhanced by doping it with two newly synthesized dopants SK 1-6 and SK 1-8, possessing a hockey stick molecular shape, and comparing their doping effect with the one of the dimeric dopants CB7CB possessing a symmetric bend molecular shape. All dopants were dissolved in small concentration (5 wt %) in the nematic host so that the linear approximation of the dependence of the difference between splay es and bend eb flexoelectric constants, that is, (es - eb), on the concentration of the dopant in the host material can be applied. In this way, (es - eb) was estimated for the hockey stick dopants SK 1-6 and SK 1-8 to be 0.182 and 0.204 nC/m, respectively. The obtained flexoelectric polarization of these dopants is among the highest reported in the literature so far. © 2022 The Authors. Published by American Chemical Society.
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| 17. |
- Adebahr, Josefina, 1973, et al.
(författare)
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Ab initio calculations, Raman and NMR investigation of the plastic crystal di-methyl pyrrolidinium iodide
- 2003
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Ingår i: Electrochimica Acta. - 0013-4686. ; 48:14-16, s. 2283-2289
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Tidskriftsartikel (refereegranskat)abstract
- Above 110 °C the symmetric di-methyl-pyrrolidinium iodide salt forms a plastic crystal phase of interest in the area of new electrolyte materials. In this study ab initio calculations of this material has been conducted in order to assign the vibrational spectra. Raman spectroscopy measurements on the solid salt as well as on the salt dissolved in different solvents has been performed and these have been compared to the theoretical spectra. Furthermore, Raman spectra as a function of temperature have been recorded to investigate possible changes in inter-ionic interaction and/or structure through the phase transition. 1 H NMR linewidth measurements as a function of temperature showed a large decrease in linewidth above 100 °C, attributed here to an increase in mobility in agreement with a previously reported phase transition at ∼ 110 °C. © 2003 Elsevier Science Ltd. All rights reserved.
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| 18. |
- Adebahr, Josefina, 1973, et al.
(författare)
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Enhancement of ion dynamics in PMMA-based gels with addition of TiO2 nano-particles
- 2003
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Ingår i: Electrochimica Acta. - 0013-4686. ; 48:14-16, s. 2099-2103
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Tidskriftsartikel (refereegranskat)abstract
- Solvent and ion dynamics in PMMA based gels have been investigated as a function of the loading of nanosized TiO 2 particles. The gels have a molar ratio of 46.5:19:4.5:30 of ethylene carbonate (EC), propylene carbonate (PC), lithium perchlorate and PMMA, respectively. A series of samples with 0, 4, 6 and 8 wt.% TiO 2 filler were investigated. The diffusion coefficients for the lithium ions and for the two solvents (EC and PC) were investigated by pfg-NMR. It was shown that the addition of filler to the gel electrolytes enhances the diffusion of the cations, while the diffusion of the solvents remains constant. Raman measurements show no significant changes in ion-ion interactions with the addition of fillers, while the ionic conductivity is seen to decrease. However, the sample with 8 wt.% TiO 2 had a conductivity close to that of the unfilled sample. © 2003 Elsevier Science Ltd. All rights reserved.
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| 19. |
- Adebahr, J, et al.
(författare)
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Ion and solvent dynamics in gel electrolytes based on ethylene oxide grafted acrylate polymers
- 2002
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Ingår i: The Journal of Physical Chemistry Part B. - : American Chemical Society (ACS). - 1520-5207 .- 1520-6106 .- 1089-5647. ; 106:47, s. 12119-12123
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Tidskriftsartikel (refereegranskat)abstract
- Multinuclear pulsed field gradient NMR measurements and theological viscosity measurements were performed on three series of polymer gel electrolytes. The gels were based on a lithium salt electrolyte swollen into a copolymer matrix comprising an acrylate backbone and ethylene oxide side chains. In each series the side chains differed in length and number, but the acrylate-to-ethylene oxide ratio was kept constant. It was found that the self-diffusion coefficient of the cations was much lower than that of the anions, and that it decreased rapidly when the side chains got longer. In contrast, the self-diffusion coefficient of the anions was found to be independent of chain length. In the gel electrolytes, the diffusion coefficients of the solvent molecules are relatively constant despite an increased viscosity with increasing length of the side chains. However, in saltfree gels made for comparison, the diffusion coefficients of the solvent molecules decreased with, increasing length of the side chains, which is consistent with an increased viscosity.
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| 20. |
- Adebahr, Josefina, 1973, et al.
(författare)
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Ion transport in polymer electrolytes containing nanoparticulate TiO2: The influence of polymer morphology
- 2003
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Ingår i: Physical Chemistry Chemical Physics. - : Royal Society of Chemistry (RSC). - 1463-9084 .- 1463-9076. ; 5:4, s. 720-725
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Tidskriftsartikel (refereegranskat)abstract
- Recent studies have shown that composite polymer electrolytes, formed by dispersing nanosized ceramic particles in polyether-based electrolytes, have improved ion transport properties as compared to their unfilled analogues. In the present study polymer electrolytes with different loadings of nano-sized ceramic particles (TiO 2 ) and different polymer chemistry and morphology have been investigated. Of special interest are filler induced effects on polymer, solvent and cationic mobility. Partly crystalline polymer electrolytes based on poly(ethylene oxide) have been compared to fully amorphous polymer electrolytes based on a polyether urethane, as well as gel electrolytes based on PMMA. 7 Li pfg-NMR, linewidth and spin-spin relaxation times as well as 1 H pfg-NMR and spin-spin relaxation times, were measured as a function of temperature and composition. The 1 H spin-spin relaxation measurements reveal increased average polymer mobility with the addition of filler up to a maximum at 4 and 8 wt.% TiO 2 for the fully amorphous and the partly crystalline electrolytes, respectively. The 7 Li linewidth measurements for the fully amorphous system show a broadening of the linewidth with addition of filler. Based on variable temperature measurements this broadening is interpreted as a result of the inhomogeneity introduced by the filler particles. Pulsed field gradient (pfg) diffusion measurements were employed to determine ion and solvent self-diffusion coefficients. In the case of the PMMA-based gel electrolyte and the fully amorphous electrolytes enhanced cation self-diffusion was observed upon addition of TiO 2 .
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