| 1. |
- Flyborg, Lena, et al.
(författare)
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A PLS model for predicting rejection of trace organic compounds by nanofiltration using treated wastewater as feed
- 2017
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Ingår i: Separation and Purification Technology. - : Elsevier. - 1383-5866 .- 1873-3794. ; 174, s. 212-221
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Tidskriftsartikel (refereegranskat)abstract
- In this study a Partial Least Squares Projection of Latent Structures (PLS) model has been developed for predicting the rejection of pharmaceutical residuals by nanofiltration (NF) using treated municipal wastewater as feed. The objective was to provide a practical tool for wastewater reuse facilities for estimating the rejection of emerging organic contaminants based on their physiochemical characteristics. The model was developed by identifying the important physiochemical properties of pharmaceutical residuals for rejection by NF. The investigated pharmaceuticals were those present in the effluent from Henriksdal wastewater treatment plant (WWTP), Sweden. The rejection, at volume reduction factors (VRF) ranging from 2 to 20, was examined in a NF pilot plant at two occasions. The important variables for rejection by NF were, in descending order: polarizability, globularity, ratio hydrophobic to polar water accessible surface area and compound charge. Two studies were performed with a time interval of about a year with different wastewater matrices and age of membranes. For different VRFs, but in the same study, the model produced consistent predicted rejections. For the same VRF, but in the different studies, the regression lines were almost parallel, but with a deviation of about 7% for the predicted values. Most of the compounds were within the 95% prediction interval. The model also proved to be able to predict rejection using data from the literature. This confirms that the predictive PLS model can estimate the rejection albeit, with limitations. Generally the proposed predictive rejection model is most likely valid but the model coefficients need to be determined for each individual WWTP or wastewater reuse facility.
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| 2. |
- Grebikova, Lucie, et al.
(författare)
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The persistence length of adsorbed dendronized polymers
- 2016
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Ingår i: Nanoscale. - : Royal Society of Chemistry (RSC). - 2040-3372 .- 2040-3364. ; 8:27, s. 506-13498
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Tidskriftsartikel (refereegranskat)abstract
- The persistence length of cationic dendronized polymers adsorbed onto oppositely charged substrates was studied by atomic force microscopy (AFM) and quantitative image analysis. One can find that a decrease in the ionic strength leads to an increase of the persistence length, but the nature of the substrate and of the generation of the side dendrons influence the persistence length substantially. The strongest effects as the ionic strength is being changed are observed for the fourth generation polymer adsorbed on mica, which is a hydrophilic and highly charged substrate. However, the observed dependence on the ionic strength is much weaker than the one predicted by the Odijk, Skolnik, and Fixman (OSF) theory for semi-flexible chains. Low-generation polymers show a variation with the ionic strength that resembles the one observed for simple and flexible polyelectrolytes in solution. For high-generation polymers, this dependence is weaker. Similar dependencies are found for silica and gold substrates. The observed behavior is probably caused by different extents of screening of the charged groups, which is modified by the polymer generation, and to a lesser extent, the nature of the substrate. For highly ordered pyrolytic graphite (HOPG), which is a hydrophobic and weakly charged substrate, the electrostatic contribution to the persistence length is much smaller. In the latter case, we suspect that specific interactions between the polymer and the substrate also play an important role.
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| 3. |
- Hayashi, Yoshikatsu, et al.
(författare)
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A Monte Carlo study of solutions of oppositely charged polyelectrolytes
- 2002
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 116:15, s. 6836-6845
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Tidskriftsartikel (refereegranskat)abstract
- The formation of complexes appearing in solutions containing oppositely charged polyelectrolytes has been investigated by Monte Carlo simulations using two different models. The polyions are described as flexible chains of 20 connected charged hard spheres immersed in a homogenous dielectric background representing water. The small ions are either explicitly included or their effect described by using a screened Coulomb potential. The simulated solutions contained 10 positively charged polyions with 0, 2, or 5 negatively charged polyions and the respective counterions. Two different linear charge densities were considered, and structure factors, radial distribution functions, and polyion extensions were determined. A redistribution of positively charged polyions involving strong complexes formed between the oppositely charged polyions appeared as the number of negatively charged polyions was increased. The nature of the complexes was found to depend on the linear charge density of the chains. The simplified model involving the screened Coulomb potential gave qualitatively similar results as the model with explicit small ions. Finally, owing to the complex formation, the sampling in configurational space is nontrivial, and the efficiency of different trial moves was examined. (C) 2002 American Institute of Physics.
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| 4. |
- Hayashi, Yoshikatsu, et al.
(författare)
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Complex formation in solutions of oppositely charged polyelectrolytes at different polyion compositions and salt content
- 2003
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Ingår i: The Journal of Physical Chemistry Part B. - : American Chemical Society (ACS). - 1520-5207 .- 1520-6106. ; 107:32, s. 8198-8207
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Tidskriftsartikel (refereegranskat)abstract
- The formation of complexes in solutions containing positively charged polyions (polycations) and a variable amount of negatively charged polyions (polyanions) has been investigated by Monte Carlo simulations. The polyions were described as flexible chains of charged hard spheres interacting through a screened Coulomb potential. The systems were analyzed in terms of cluster compositions, structure factors, and radial distribution functions. At 50% charge equivalence or less, complexes involving two polycations nd one polyanion were frequent, while closer to charge equivalence, larger clusters were formed. Small and neutral complexes dominated the solution at charge equivalence in a monodisperse system, while larger clusters again dominated the solution when the polyions were made polydisperse. The cluster composition and solution structure were also examined as functions of added salt by varying the electrostatic screening length. The observed formation of clusters could be rationalized by a few simple rules.
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| 5. |
- Hayashi, Yoshikatsu, et al.
(författare)
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Oppositely charged polyelectrolytes. Complex formation and effects of chain asymmetry
- 2004
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Ingår i: The Journal of Physical Chemistry Part B. - : American Chemical Society (ACS). - 1520-5207 .- 1520-6106. ; 108:39, s. 15266-15277
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Tidskriftsartikel (refereegranskat)abstract
- The formation of complexes in solutions of oppositely charged polyions has been studied by Monte Carlo simulations. The amount as well as the length, and thus, the absolute charge of one of the polyions have been varied. There is an increasing tendency to form large clusters as the excess of one kind of polyion decreases. When all polyions have the same length, this tendency reaches a maximum near, but off, equivalent amounts of the two types of polyions. When one kind of polyion is made shorter, the propensity to form large clusters decreases and the fluctuations in cluster charge increases. Simple free-energy expressions have been formulated on the basis of a set of simple rules that help rationalize the observations. By calculating cluster distributions in both grand canonical and canonical ensembles, it has been possible to show the extent of finite-size effects in the simulations.
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| 6. |
- Johansson, Charlotta, et al.
(författare)
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The Solution Structures of Mutant Calbindin D9k's, As Determined by NMR, Show That the Calcium-Binding Site Can Adopt Different Folds
- 1993
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Ingår i: Biochemistry. - : American Chemical Society (ACS). - 0006-2960 .- 1520-4995. ; 32:33, s. 8429-8438
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Tidskriftsartikel (refereegranskat)abstract
- The complete 1H NMR assignments have been obtained for five mutant proteins of calbindin D9k and the three-dimensional solution structures determined for two of the mutants. The structures have been determined using distance geometry and simulated annealing, with distance constraints from NMR. All mutants have modifications in the first calcium-binding site of calbindin (the N-terminal site designated the pseudo-EF-hand). The 3D structure of the mutant with the most extensive modifications in the pseudo-EF-hand shows that the site has turned inside-out and coordinates calcium as in the normal EF-hand (the C-terminal site). In a pseudo-EF-hand loop the calcium is coordinated by main-chain carbonyls, whereas calcium in the normal EF-hand is coordinated by side-chain carboxylates. The 3D structures and 1H NMR assignments show that in order to accomplish a change in the coordinating ligands of the pseudo-EF-hand the loop must be 12 residues long and have glycine in the sixth position. It does, however, seem possible to have alanine instead of aspartic acid in the first calcium coordinating position. The overall global fold of the proteins has not been affected by the mutations in the calcium-binding site, as compared to the wild-type calbindin D9k [Kördel, J., Skelton, N. J., Akke, M., & Chazin, W. J. (1993) J. Mol. Biol. (in press)]. The structures consist of two helix-calcium-binding loop-helix motifs, the so called EF-hands, and the loops are connected by a short antiparallel β-sheet. All helices are pairwise in an antiparallel orientation.
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| 7. |
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| 8. |
- Jönsson, Bo, et al.
(författare)
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Titrating polyelectrolytes - Variational calculations and Monte Carlo simulations
- 1996
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Ingår i: Journal of Physical Chemistry. - : American Chemical Society (ACS). - 0022-3654 .- 1541-5740. ; 100:1, s. 409-417
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Tidskriftsartikel (refereegranskat)abstract
- Variational methods are used to calculate structural and thermodynamical properties of a titrating polyelectrolyte in a discrete representation. In the variational treatment, the Coulomb potentials are emulated by harmonic repulsive forces between all monomers; the force constants are used as variational parameters. The accuracy of the variational approach is tested against Monte Carlo data. Excellent agreement is obtained for the end-to-end separation and the apparent dissociation constant for the unscreened Coulomb chain. The short-range screened Coulomb potential is more difficult to handle variationally, and its structural features are less well described, although the thermodynamic properties are predicted with the same accuracy as for the unscreened chain. The number of variational parameters is on the order of N2, where N is the number of monomers, and the computational effort scales like N3. In addition, a simplified variational procedure with only two parameters is pursued, based on a rigid-rod approximation of the polymer. It gives surprisingly good accuracy for certain physical properties.
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| 9. |
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| 10. |
- Makita, Naoko, et al.
(författare)
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Conformational change of giant DNA with added salt as revealed by single molecular observation
- 2006
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Ingår i: Macromolecules. - : American Chemical Society (ACS). - 0024-9297 .- 1520-5835. ; 39:18, s. 6200-6206
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Tidskriftsartikel (refereegranskat)abstract
- The structural change of individual giant double-stranded T4 DNA (165.6 kilobase pairs) molecules as a function of salt concentration was investigated by single molecular observation with fluorescence microscopy in a wide range of concentration of NaCl, 1 x 10(-6)-3 M. The measured long-axis length was transformed into a persistence length and subjected to a power-law analysis, which showed that the electrostatic contribution to the persistence length is inversely proportional to the square root of the salt concentration; i.e., it has a linear dependence on the screening length. This is interpreted as the behavior of a flexible chain with electrostatic excluded-volume interactions. Although double-stranded DNA is locally stiff, it displays flexibility when the contour length is much longer than the persistence length, as is the case for T4 DNA.
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