Journal articles: 'Solute-solute'

7

Spring, K. R. "Solute recirculation." Journal of Physiology 542, no. 1 (2002): 51. http://dx.doi.org/10.1113/jphysiol.2001.013265.

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8

Gangopadhyay, A. K., K. L. Sahoo, and K. F. Kelton. "Importance of solute–solute interactions on glass formability." Philosophical Magazine 91, no. 17 (2011): 2186–99. http://dx.doi.org/10.1080/14786435.2011.552451.

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9

WANG, Hai-feng, Feng LIU, Zheng CHEN, and Wei YANG. "Solute trapping model based on solute drag treatment." Transactions of Nonferrous Metals Society of China 20, no. 5 (2010): 877–81. http://dx.doi.org/10.1016/s1003-6326(09)60229-6.

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10

Ansell, S., L. Cser, T. Grósz, G. Jancsó, P. Jóvári, and A. K. Soper. "Solute-solute correlation in aqueous solution of tetramethylurea." Physica B: Condensed Matter 234-236 (June 1997): 347–48. http://dx.doi.org/10.1016/s0921-4526(96)00981-7.

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11

Debenedetti, Pablo G., and Ariel A. Chialvo. "Solute–solute correlations in infinitely dilute supercritical mixtures." Journal of Chemical Physics 97, no. 1 (1992): 504–7. http://dx.doi.org/10.1063/1.463596.

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12

Tao, Pingyang, Saumen Poddar, Zuchen Sun, David S. Hage, and Jianzhong Chen. "Analysis of solute-protein interactions and solute-solute competition by zonal elution affinity chromatography." Methods 146 (August 2018): 3–11. http://dx.doi.org/10.1016/j.ymeth.2018.01.020.

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13

Sajfrtov, M., and Helena Sovova. "Solute-Matrix and Solute-Solute Interactions During Supercritical Fluid Extraction of Sea Buckthorn Leaves." Procedia Engineering 42 (2012): 1682–91. http://dx.doi.org/10.1016/j.proeng.2012.07.561.

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14

Zhang Caowei, 张曹伟, 葛鸿浩 Ge Honghao, 方豪 Fang Hao, 张群莉 Zhang Qunli та 姚建华 Yao Jianhua. "溶质再分配系数对激光熔覆溶质分布的影响". Chinese Journal of Lasers 49, № 2 (2022): 0202012. http://dx.doi.org/10.3788/cjl202249.0202012.

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15

Shelley, Vivian M., April Talintyre, Jack Yarwood, and Richard Buchner. "Spectroscopic studies of solute–solute and solute–solvent interactions in solutions containing N,N-dimethylformamide." Faraday Discuss. Chem. Soc. 85 (1988): 211–24. http://dx.doi.org/10.1039/dc9888500211.

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16

Ruckenstein, Eli, and Gersh O. Berim. "Effect of solute–solute and solute–solvent interactions on the kinetics of nucleation in liquids." Journal of Colloid and Interface Science 342, no. 2 (2010): 528–32. http://dx.doi.org/10.1016/j.jcis.2009.10.039.

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17

ANDRIČEVIĆ, ROKO, and VLADIMIR CVETKOVIĆ. "Relative dispersion for solute flux in aquifers." Journal of Fluid Mechanics 361 (April 25, 1998): 145–74. http://dx.doi.org/10.1017/s0022112098008751.

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The relative dispersion framework for the non-reactive and reactive solute flux in aquifers is presented in terms of the first two statistical moments. The solute flux is described as a space–time process where time refers to the solute flux breakthrough and space refers to the transverse displacement distribution at the control plane. The statistics of the solute flux breakthrough and transversal displacement distributions are derived by analysing the motion of particle pairs. The results indicate that the relative dispersion formulation approaches the absolute dispersion results on increasing the source size (e.g. >10 heterogeneity scales). The solute flux statistics, when sampling volume is accounted for, show a flattened distribution for the solute flux variance in the space–time domain. For reactive solutes, the solute flux shows a tailing phenomenon in time while solute flux variance exhibits bi-modality in transverse distribution during the recession stage of the solute breakthrough. The solute flux correlation structure is defined as an integral measure over space and time, providing a potentially useful tool for sampling design in the subsurface.

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18

Soper, A. K., J. Turner, and J. L. Finney. "Solute-solute correlations in aqueous solutions of tetramethylammonium chloride." Molecular Physics 77, no. 3 (1992): 431–37. http://dx.doi.org/10.1080/00268979200102531.

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19

Dong, B. S., S. X. Zhou, D. R. Li, et al. "Effects of solute–solute avoidance on metallic glass formation." Journal of Non-Crystalline Solids 358, no. 20 (2012): 2749–52. http://dx.doi.org/10.1016/j.jnoncrysol.2012.06.017.

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20

Zeng, Qingxin, Chuang Yao, Kai Wang, Chang Q. Sun, and Bo Zou. "Room-temperature NaI/H2O compression icing: solute–solute interactions." Phys. Chem. Chem. Phys. 19, no. 39 (2017): 26645–50. http://dx.doi.org/10.1039/c7cp03919k.

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H–O bond energy governs the PCx for Na/H2O liquid–VI–VII phase transition. Solute concentration affects the path of phase transitions differently with the solute type. Solute–solute interaction lessens the PC2 sensitivity to compression. The PC1 goes along the liquid–VI boundary till the triple phase joint.

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21

Numakura, H. "Solute–Solute Interaction In α IRON: The Status QUO". Archives of Metallurgy and Materials 60, № 3 (2015): 2061–68. http://dx.doi.org/10.1515/amm-2015-0349.

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Abstract An overview is presented on the interaction of substitutional solutes with carbon and nitrogen in α iron, which is an important factor in controlling the properties of steels. Starting from a simple model of trapping of the interstitial solute atoms by substitutional solute atoms, the principles of experimental methods for quantitative studies are described, focussing on the Snoek relaxation and solubility measurements, and the knowledge acquired by such experiments is reviewed. An account of recent theoretical approaches to the interaction is also given.

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22

Solladié-Cavallo, Arlette, and Rindra Andriamiadanarivo. "Hydroxypinanone: Solute/solute interactions and non-linear chiroptical properties." Tetrahedron Letters 38, no. 33 (1997): 5851–52. http://dx.doi.org/10.1016/s0040-4039(97)01301-4.

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23

BERNSTEIN, E. R. "ChemInform Abstract: Organic Solute/Solvent Clusters and Solute Dimers." ChemInform 22, no. 11 (2010): no. http://dx.doi.org/10.1002/chin.199111356.

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24

Mahendra, Nath Roy, Chandra Roy Milan, Barman Siti, Kumar Roy Pran, and Roy Kamalesh. "Study on Diverse Interactions of Vitamin Molecules Insight into H2o + [Epy] Bf4 Systems by Physicochemical Contrivance." Indian Journal of Advances in Chemical Science Volume 3(3), no. 2015 (2015): 204–18. https://doi.org/10.5281/zenodo.3369173.

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Physicochemical, such as volumetric, viscometric, refracto metric, and acoustic study of solute-solvent interactions of nicotinic acid and ascorbic acid prevailing in aqueous solution of 1-ethyl Pyridinium Tetrafluoroborate ([EPy] BF4), have been reported at different temperatures. Using the density data, Masson equation has been employed to obtain the limiting values at infinite dilution by the extrapolated to zero concentration of the apparent molar volumes (φV 0 ) and experimental slopes ( SV * ), which interpreted the solute-solvent and solute-solute interactions, respectively. Using the Jones-Dole equation, the viscosity data were analysed to determine the viscosity A and B- coefficient, which have also been interpreted the solute-solute and solute-solvent interaction respectively in the solutions. The Lorentz-Lorenz equation has been employed to determine the molar refractions (RM). The temperature dependence behaviour of partial molar quantities has been determined for the vitamins. At infinite dilution, limiting apparent molar adiabatic compressibility (φK 0 ) of these vitamins were evaluated and discussed. The role of the solvent (aqueous ionic liquid mixture), and the extent of solute-solute and solute-solvent interactions to the solution complexes have also been analysed and discussed through the derived properties.

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25

LAYTON, ANITA T. "A METHODOLOGY FOR TRACKING SOLUTE DISTRIBUTION IN A MATHEMATICAL MODEL OF THE KIDNEY." Journal of Biological Systems 13, no. 04 (2005): 399–419. http://dx.doi.org/10.1142/s0218339005001598.

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The goal of this study is to develop a methodology for tracking the distribution of filtered solute in mathematical models of the urine concentrating mechanism. Investigation of intrarenal solute distribution, and its cycling by way of countercurrent exchange and preferential tubular interactions, may yield new insights into fundamental principles of concentrating mechanism function. Our method is implemented in a dynamic formulation of a central core model that represents renal tubules in both the cortex and the medulla. Axial solute diffusion is represented in intratubular flows and in the central core. By representing the fate of solute originally belonging to a marked bolus, we obtain the distribution of that solute as a function of time. In addition, we characterize the residence time of that solute by computing the portion of that solute remaining in the model system as a function of time. Because precise mass conservation is of particular importance in solute tracking, our numerical approach is based on the second-order Godunov method, which, by construction, is mass-conserving and accurately represents steep gradients and discontinuities in solute concentrations and tubular properties.

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26

WATERS, S. L. "Solute uptake through the walls of a pulsating channel." Journal of Fluid Mechanics 433 (April 25, 2001): 193–208. http://dx.doi.org/10.1017/s0022112000003396.

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We investigate the uptake of a passive solute through the walls of a pulsating, fluid-filled channel into an adjacent medium in which the solute diffuses and is consumed at a constant rate. One end of the channel is open to well-mixed fluid containing the solute. The channel walls oscillate periodically in time and this prescribed motion generates steady streaming within the channel. We determine how this flow enhances the overall solute consumption (i.e. the flux of solute into the channel), the solute dispersion along the channel and the quantity of solute in the adjacent medium. The solute disperses in the channel due to the interaction between advection and transverse diffusion. The time-mean solute distribution throughout the channel and the medium is determined for a wide range of parameters. The results are applied to a new surgical technique used to treat patients with severe coronary artery disease, in which narrow tubes are created within ischemic heart muscle in an attempt to reperfuse the area directly with oxygenated blood.

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27

Hosie, A. H. F., D. Allaway, M. A. Jones, D. L. Walshaw, A. W. B. Johnston, and P. S. Poole. "Solute-binding protein-dependent ABC transporters are responsible for solute efflux in addition to solute uptake." Molecular Microbiology 40, no. 6 (2001): 1449–59. http://dx.doi.org/10.1046/j.1365-2958.2001.02497.x.

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28

Price, William E., Reginald Mills, and Lawrence A. Woolf. "Use of Experimental Diffusion Coefficients To Probe Solute-Solute and Solute-Solvent Interactions in Electrolyte Solutions." Journal of Physical Chemistry 100, no. 38 (1996): 15630. http://dx.doi.org/10.1021/jp961982q.

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29

Zafarani-Moattar, Mohammed Taghi, Hemayat Shekaari, and Elnaz Mazaher Haji Agha. "Investigation of the solute-solute and solute-solvent interactions in ternary {saccharide + ionic liquid + water} systems." Journal of Molecular Liquids 256 (April 2018): 191–202. http://dx.doi.org/10.1016/j.molliq.2018.02.038.

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30

Masumi, Vahideh, and Rahman Salamat-Ahangari. "Solute–Solute and Solute–Solvent Interactions in the Ternary LiCl + Sucrose + Water System at 298.15 K." Journal of Solution Chemistry 49, no. 9-10 (2020): 1208–24. http://dx.doi.org/10.1007/s10953-020-01021-y.

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31

Pusch, W., Y. L. Yu, and L. Y. Zheng. "Solute-solute and solute-membrane interactions in hyperfiltration of binary and ternary aqueous organic feed solutions." Desalination 75 (January 1989): 3–14. http://dx.doi.org/10.1016/0011-9164(89)85001-5.

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32

Price, William E., Reginald Mills, and Lawrence A. Woolf. "Use of Experimental Diffusion Coefficients To Probe Solute−Solute and Solute−Solvent Interactions in Electrolyte Solutions." Journal of Physical Chemistry 100, no. 4 (1996): 1406–10. http://dx.doi.org/10.1021/jp952292+.

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33

Zhang, Liang, Mingming Luo, and Zhihua Chen. "Identification and Estimation of Solute Storage and Release in Karst Water Systems, South China." International Journal of Environmental Research and Public Health 17, no. 19 (2020): 7219. http://dx.doi.org/10.3390/ijerph17197219.

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Solute storage and release in groundwater are key processes in solute transport for groundwater remediation and protection. In karst areas where concentrated recharge conditions exist, pollution incidents can easily occur in springs that are hydraulically connected to densely inhabited karst depressions. The intrinsic heterogeneity common in karst media makes modeling solute transport very difficult with great uncertainty. Meanwhile, it is noteworthy that solute storage and release within subsurface conduits and fissures exhibit strong controlling function on pollutant attenuation during underground floods. Consequently, in this paper, we identified and estimated the solute storage and release processes in karst water systems under concentrated recharge conditions. The methodology uses the advection–dispersion method and field tracer tests to characterize solute transport in different flow paths. Two solute transport pathways were established (i.e., linear pathway (direct transport through karst conduits) and dynamic pathway (flow through fissures)). Advection–dispersion equations were used to fit the breakthrough curves in conduit flow, while the volume of solute storage in fissures were calculated by segmenting the best fitting curves from the total breakthrough curves. The results show that, greater recharge flow or stronger dynamic conditions leads to lower solute storage rate, with the storage rate values less than 10% at high water level conditions. In addition, longer residence time was recorded for solute exchange between conduits and fissures at the low water level condition, thereby contributing to a higher solute storage rate of 26% in the dynamic pathway.

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34

Das, Pintu, and Sanjay Kumar. "Solute Transport Modeling with Impact of Sinusoidal Form of Inlet Source at Boundary of the Geological Formation." Prabha Materials Science Letters 3, no. 1 (2024): 105–22. http://dx.doi.org/10.33889/pmsl.2024.3.1.008.

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The solute transport modeling is presented for the movement of various decay parameters under degradation situations of solute transport phenomena. In this present study analytical solution of solute transport modeling is presented for semi-infinite homogeneous geological formation using the Laplace transform technique. Uniform solute segmentation is assumed initially at the geological formation. The one end of the geological formation is polluted by temporally dependent sinusoidal source segmentation. At the other end of the domain solute segmentation flux is assumed to be zero. The concept of dispersion coefficient is directly proportional to the initial outflow velocity used for analytical results. The efforts of distinct velocity patterns (i.e.; exponential decreasing and sinusoidal) are significantly used to observe the solute segmentation behaviour. The solute segmentation distribution increases with time and decreases with space. The Relative Percent Error (RPE) is used to check the accuracy of the solute segmentation with respect to time period. The obtained results may be useful to maintain the quality of groundwater resources.

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35

Wu, Xitian, Shudan Zheng, Jinli Zhang, and Wei Li. "Molecular interaction transfer among solvents and solutes modulates the formation of linezolid crystals." CrystEngComm 21, no. 20 (2019): 3209–17. http://dx.doi.org/10.1039/c9ce00031c.

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36

Falck, W. Eberhard, Adrian H. Bath, and Paul J. Hooker. "Long-Term Solute Migration Profiles in Clay Sequences." Zeitschrift der Deutschen Geologischen Gesellschaft 141, no. 2 (1990): 415–26. http://dx.doi.org/10.1127/zdgg/141/1990/415.

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37

Vosmeer, C. Ruben, Karin Kiewisch, Karlijn Keijzer, Lucas Visscher, and Daan P. Geerke. "A comparison between QM/MM and QM/QM based fitting of condensed-phase atomic polarizabilities." Phys. Chem. Chem. Phys. 16, no. 33 (2014): 17857–62. http://dx.doi.org/10.1039/c4cp02401j.

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Condensed-phase polarizabilities were evaluated for a solute in the presence of a QM treated solvent (using the frozen-density embedding method), and compared to results for a solute surrounded by MM solvent point charges. In this way, the effects of solute–solvent Pauli repulsion on solute polarizabilities could be estimated.

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38

Akhtar, Yasmin, and S. M. Yasin. "SOLUTE-SOLUTE AND SOLUTE-SOLVENT INTERACTIONS STUDIES OF SACCHARIDES IN AQUEOUS SODIUM BUTYRATE SOLUTION AT 308K TEMPERATURES." International Journal of Engineering Technologies and Management Research 6, no. 11 (2020): 10–17. http://dx.doi.org/10.29121/ijetmr.v6.i11.2019.459.

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Density and viscosity of D (+) galactose and D (+) lactose mono hydrates in aqueous solution of sodium butyrate solutions have been determined experimentally at 308 K. The results obtained from density and viscosity measurement have been used to calculate the, apparent molal volume фv, partial molal volume ф0v, transfer volume ∆ф0tr at infinite dilution, A and B coefficient and Sv experimental slope. The results are interpreted in terms of solute-co- solute and solute-solvent interactions in these systems. It has been observed that there exist strong solute-solvent and solute-solute interactions and complex formation between in these ternary systems. The properties of the D (+) galactose and D (+) lactose mono hydrates in aqueous solution of sodium butyrate solutions are discussed in terms of the structure making and hydrogen bonding effect.

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39

Yasmin, Akhtar, and M. Yasin S. "SOLUTE-SOLUTE AND SOLUTE-SOLVENT INTERACTIONS STUDIES OF SACCHARIDES IN AQUEOUS SODIUM BUTYRATE SOLUTION AT 308K TEMPERATURES." International Journal of Engineering Technologies and Management Research 6, no. 11 (2019): 10–17. https://doi.org/10.5281/zenodo.3563046.

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Density and viscosity of D (+) galactose and D (+) lactose mono hydrates in aqueous solution of sodium butyrate solutions have been determined experimentally at 308 K. The results obtained from density and viscosity measurement have been used to calculate the, apparent molal volume фv, partial molal volume ф0 v, transfer volume ∆ф0 tr at infinite dilution, A and B coefficient and Sv experimental slope. The results are interpreted in terms of solute-co- solute and solute-solvent interactions in these systems. It has been observed that there exist strong solute-solvent and solute-solute interactions and complex formation between in these ternary systems. The properties of the D (+) galactose and D (+) lactose mono hydrates in aqueous solution of sodium butyrate solutions are discussed in terms of the structure making and hydrogen bonding effect.

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40

de Ridder, D. J., M. McConville, A. R. D. Verliefde, et al. "Development of a predictive model to determine micropollutant removal using granular activated carbon." Drinking Water Engineering and Science 2, no. 2 (2009): 57–62. http://dx.doi.org/10.5194/dwes-2-57-2009.

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Abstract. The occurrence of organic micropollutants in drinking water and its sources has opened up a field of study related to monitoring concentration levels in water sources, evaluating their toxicity and estimating their removal in drinking water treatment processes. Because a large number of organic micropollutants is currently present (although in relatively low concentrations) in drinking water sources, a method should be developed to select which micropollutants has to be evaluated with priority. In this paper, a screening model is presented that can predict solute removal by activated carbon, in ultrapure water and in natural water. Solute removal prediction is based on a combination of solute hydrophobicity (expressed as log D, the pH corrected log Kow), solute charge and the carbon dose. Solute molecular weight was also considered as model input parameter, but this solute property appeared to relate insufficiently to solute removal. Removal of negatively charged solutes by preloaded activated carbon was reduced while the removal of positively charged solutes was increased, compared with freshly regenerated activated carbon. Differences in charged solute removal by freshly regenerated activated carbon were small, indicating that charge interactions are an important mechanism in adsorption onto preloaded carbon. The predicted solute removal was within 20 removal-% deviation of experimentally measured values for most solutes.

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41

de Ridder, D. J., M. McConville, A. R. D. Verliefde, et al. "Development of a predictive model to determine micropollutant removal using granular activated carbon." Drinking Water Engineering and Science Discussions 2, no. 2 (2009): 189–204. http://dx.doi.org/10.5194/dwesd-2-189-2009.

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Abstract. The occurrence of organic micropollutants in drinking water and its sources has opened up a field of study related to monitoring concentration levels in water sources, evaluating their toxicity and estimating their removal in drinking water treatment processes. Because a large number of organic micropollutants is currently present (although in relatively low concentrations) in drinking water sources, a method should be developed to select which micropollutants has to be evaluated with priority. In this paper, a screening model is presented that can predict solute removal by activated carbon, in ultrapure water and in natural water. Solute removal prediction is based on a combination of solute hydrophobicity (expressed as log D, the pH corrected log Kow), solute charge and the carbon dose. Solute molecular weight was also considered as model input parameter, but this solute property appeared to relate insufficiently to solute removal. Removal of negatively charged solutes by preloaded activated carbon was reduced while the removal of positively charged solutes was increased, compared with freshly regenerated activated carbon. Differences in charged solute removal by freshly regenerated activated carbon were small, indicating that charge interactions are an important mechanism in adsorption onto preloaded carbon. The predicted solute removal was within 20 removal-% deviation of experimentally measured values.

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42

Winkler, Andreas, Deborah Riedel, Daniel Alexandre Neuwald, and Moritz Knoche. "Water Influx through the Wetted Surface of a Sweet Cherry Fruit: Evidence for an Associated Solute Efflux." Plants 9, no. 4 (2020): 440. http://dx.doi.org/10.3390/plants9040440.

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Sweet cherries are susceptible to rain-cracking. The fruit skin is permeable to water, but also to solutes. The objectives of this study were to (1) establish whether a solute efflux occurs when a sweet cherry fruit is incubated in water; (2) identify the solutes involved; (3) identify the mechanism(s) of efflux; and (4) quantify any changes in solute efflux occurring during development and storage. Solute efflux was gravimetrically measured in wetted fruit as the increasing dry mass of the bathing solution, and anthocyanin efflux was measured spectrophotometrically. Solute and anthocyanin effluxes from a wetted fruit and water influx increased with time. All fluxes were higher for the cracked than for the non-cracked fruit. The effluxes of osmolytes and anthocyanins were positively correlated. Solute efflux depended on the stage of development and on the cultivar. In ‘Regina’, the solute efflux was lowest during stage II (25 days after full bloom (DAFB)), highest for mid-stage III (55 DAFB), and slightly lower at maturity (77 DAFB). In contrast with ‘Regina’, solute efflux in ‘Burlat’ increased continuously towards maturity, being 4.8-fold higher than in ‘Regina’. Results showed that solute efflux occurred from wetted fruit. The gravimetrically determined water uptake represents a net mass change—the result of an influx minus a solute efflux.

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43

Lei, Liu, Shu Chao Xu, Jiang Shan Li, and Ying Zhao. "The Effect of the Chemical Osmosis on the Solute Transport in Geosnythetic Clay Liner." Advanced Materials Research 599 (November 2012): 128–31. http://dx.doi.org/10.4028/www.scientific.net/amr.599.128.

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The solute distribution was conducted by the compared analysis between the considered chemical osmosis and without chemical osmosis. The solute breakthrough time considered the chemical osmosis is larger than that without chemical osmosis. The transport process of the solute in GCL was presented, including the effect of the tortuosity and the hydraulic conductivity. The simulation results shown that the breakthrough time is greater with the hydraulic conductivity increased, while sparing the adsorb capacity of the GCL to the solute and increasing the permeation velocity of the solute.

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44

Patzer, John F., and Steven E. Bane. "BOUND SOLUTE DIALYSIS." ASAIO Journal 48, no. 2 (2002): 187. http://dx.doi.org/10.1097/00002480-200203000-00246.

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45

Smith, Lynwood H. "Solutions and Solute." Endocrinology and Metabolism Clinics of North America 19, no. 4 (1990): 767–72. http://dx.doi.org/10.1016/s0889-8529(18)30292-5.

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46

Denschlag, Robert, Martin Lingenheil, Paul Tavan, and Gerald Mathias. "Simulated Solute Tempering." Journal of Chemical Theory and Computation 5, no. 10 (2009): 2847–57. http://dx.doi.org/10.1021/ct900274n.

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47

Patzer, John F., and Steven E. Bane. "Bound Solute Dialysis." ASAIO Journal 49, no. 3 (2003): 271–81. http://dx.doi.org/10.1097/01.mat.0000065378.73558.83.

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48

Miller, T. "Plant solute transport." Annals of Botany 101, no. 7 (2008): 1050–51. http://dx.doi.org/10.1093/aob/mcn035.

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49

del Valle, F. J. Olivares, and M. A. Aguilar. "Solute-solvent interactions." Journal of Molecular Structure: THEOCHEM 280, no. 1 (1993): 25–47. http://dx.doi.org/10.1016/0166-1280(93)87091-q.

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50

Matson, Thomas P., and Christopher A. Schuh. "Atomistic Assessment of Solute-Solute Interactions during Grain Boundary Segregation." Nanomaterials 11, no. 9 (2021): 2360. http://dx.doi.org/10.3390/nano11092360.

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Grain boundary solute segregation is becoming increasingly common as a means of stabilizing nanocrystalline alloys. Thermodynamic models for grain boundary segregation have recently revealed the need for spectral information, i.e., the full distribution of environments available at the grain boundary during segregation, in order to capture the essential physics of the problem for complex systems like nanocrystalline materials. However, there has been only one proposed method of extending spectral segregation models beyond the dilute limit, and it is based on simple, fitted parameters that are not atomistically informed. In this work, we present a physically motived atomistic method to measure the full distribution of solute-solute interaction energies at the grain boundaries in a polycrystalline environment. We then cast the results into a simple thermodynamic model, analyze the Al(Mg) system as a case study, and demonstrate strong agreement with physically rigorous hybrid Monte Carlo/molecular statics simulations. This approach provides a means of rapidly measuring key interactions for non-dilute grain boundary segregation for any system with an interatomic potential.

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Journal articles on the topic 'Solute-solute'

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