Equilibrium Partition Coefficient Research Articles

Investigation of Thermal Parameters Effects on the Microstructure, Microhardness and Microsegregation of Cu-Sn alloy Directionally Solidified under Transient Heat Flow Conditions

The microstructure and mechanical properties of cast materials are strongly dependent on the thermal history during solidification process. The global casting industry has faced major challenges, i.e., customers increasingly demand completely finished cast parts as well as complexity of casting alloys are rising. Therefore, the previous knowledge the solidification conditions effects on the as-cast ingot microstructure and mechanical properties resulting is very useful in the casting industry in order to improve the casting quality. In this present paper, the thermal parameters effects on the microstructure, microhardness and microsegregation of a Cu- 20 wt.% Sn alloy under transient heat flow conditions were experimentally investigated. The experimental observations indicate that the tertiary dendritic arm spacing (λ3), microsegregation and microhardness are affected by the thermal parameters (solidification speed and cooling rate). Solidification speed (SS) associated with increasing cooling rate (RC) are found to contribute to the decreasing tertiary dendritic arm spacing (λ3). However, cooling rates from 11.36 °C/s to 0.65 °C/s were not found to affect significantly the microhardness along the ingot length. The solute concentration (Sn) in solid region were calculated by Scheil and Clyne-Kurz equation, and used in the predictions of microsegregation profiles. The results calculated by equations, have shown deviations from the experimental data. It is well known that it is very difficult to calculate these concentration profiles using the equilibrium partition coefficient, since frequently castings solidify under non-equilibrium conditions and the solidification process is known as non-equilibrium solidification. For this reason, effect of solidification speed (SS) was considered into equations through effective partition coefficient (kef) that has been determined for the range of solidification speed experimentally examined between 0.19 and 0.89 mm/s. However, results calculated by Scheil and Clyne-Kurz equation using the effective partition coefficient (kef), yielded discrepancies from the experimental results. Because of its deviations between calculated and experimental data, an experimental equation with effective partition coefficient (kef), is considered in present work, showing an excellent agreement with the experimental data.

The atmospheric transport and pattern of Medium chain chlorinated paraffins at Shergyla Mountain on the Tibetan Plateau of China

Large amounts of short chain and medium chain chlorinated paraffins (SCCPs and MCCPs) are released into the environment during production and usage. However, compared to SCCPs, there is a significant lack of attention for MCCPs. In this work, 83 air samples, collected between 2012 and 2015 from the Tibetan Plateau, were analyzed to investigate the airborne levels and distributions of MCCPs, further to evaluate their potential long-range transport behavior on the alpine area. The total air MCCP concentrations at Shergyla Mountain and Lhasa were between 50 and 690 pg/m3 and 800–6700 pg/m3, respectively. At Shergyla Mountain, MCCP concentrations in the air appeared an increasing trend with altitude, which indicated that MCCPs could potentially possess the ability of “mountain cold trapping”. C14 and C15 congener groups were the dominant homologue groups. The mountain contamination potential (MCP) of different congener groups is closely related to their equilibrium partitioning coefficients between octanol and air (KOA), and water and air (KWA). Increasing MCCPs levels might be a potential threat to the environment and human exposure.

An exponential model based new approach for correcting aqueous concentrations of hydrophobic organic chemicals measured by polyethylene passive samplers

Although low density polyethylene (PE) passive samplers show promise for the measurement of aqueous phase hydrophobic organic chemicals (HOCs), the lack of a practical and unsophisticated approach to account for non-equilibrium exposure conditions has impeded widespread acceptance and thus application in situ. The goal of this study was to develop a streamlined approach based on an exponential model and a convection mass transfer principle for correcting aqueous concentrations for HOCs deduced by PE samplers under non-equilibrium conditions. First, uptake rate constants (k1), elimination rate constants (k2), and seawater-PE equilibrium partition coefficients (KPEWs) were determined in laboratory experiments for a diverse suite of HOCs with logKow range of 3.4–8.3. Linear relationships between log k2 and logKow, and between log KPEW and logKow were established. Second, PE samplers pre-loaded with 13C-labeled performance reference compounds (PRCs) were deployed in the ocean to determine their k2in situ. By applying boundary layer and convection mass transfer theories, ratio (C) of k2 values in field and laboratory exposures was estimated. This C value was demonstrated a constant that was only determined by water velocities and widths of PE strips. A generic equation with C and logKow as parameters was eventually established for extrapolation of non-equilibrium correction factors for the water boundary layer-controlled HOCs. Characterizing the hydrodynamic conditions indicated the sampler configuration and mooring mode should aim at sustaining laminar flow on the PE surface for optimal mass transfer. The PE estimates corrected using this novel approach possessed high accuracy and acceptable precision, and can be suited for a broad spectrum of HOCs. The presented method should facilitate routine utilization of the PE samplers.

Retention and release kinetics of aroma compounds from white sauces made with native waxy maize and potato starches: Effects of storage time and composition

Abstract Retention (R) of ethyl acetate (EA), hexanal (HE) and R-(+)-limonene (RL) in white sauces (WS) during 10-days refrigerated storage period was analyzed quantitatively using static headspace gas chromatography-mass spectrometry in relation to: starch type (waxy maize starch, WMS; potato starch, PS), starch concentration (2–5 wt%) and rapeseed oil (RO) content (3 or 9 wt%). The Avrami's equation was implemented to determine release rate constants (k) and release mechanism parameters (n). The enthalpy (ΔH) of aroma compounds (AC) affinity was calculated using van't Hoff's model, from the variations of equilibrium partition coefficients (kg/m) of AC, determined between the air (g) and matrixes (m) at temperatures ranged from 20 to 50 °C. The R values were significantly (p

Effect of MnS precipitation on solute equilibrium partition coefficients in high sulfur steel during solidification

Abstract

Determination of the partition coefficient between dissolved organic carbon and seawater using differential equilibrium kinetics

Because the freely dissolved fraction of highly hydrophobic organic chemicals is bioavailable, knowing the partition coefficient between dissolved organic carbon and water (KDOCw) is crucial to estimate the freely dissolved fraction from the total concentration. A kinetic method was developed to obtain KDOCw that required a shorter experimental time than equilibrium methods. The equilibrium partition coefficients of four polychlorinated biphenyls (PCBs) (2,4,4′-trichlorobiphenyl (PCB 28), 2,2′,3,5′-tetrachlorobiphenyl (PCB 44), 2,2′,4,5,5′-pentachlorobiphenyl (PCB 101), and 2,2′,4,4′,5,5′-hexachlorobiphenyl (PCB 153)) between dissolved organic carbon and seawater (KDOCsw) were determined using seawater samples from the Korean coast. The log KDOCsw values of PCB 28 were measured by equilibrating PCB 28, the least hydrophobic congener, with seawater samples, and the values ranged from 6.60 to 7.20. For the more hydrophobic PCBs (PCB 44, PCB 101, and PCB 153), kinetic experiments were conducted to determine the sorption rate constants (k2) and their log KDOCsw values were obtained by comparing their k2 with that of PCB 28. The calculated log KDOCsw values were 6.57–7.35 for PCB 44, 6.23–7.44 for PCB 101, and 6.35–7.73 for PCB 153. The validity of the proposed method was further confirmed using three less hydrophobic polycyclic aromatic hydrocarbons. This kinetic method shortened the experimental time to obtain the KDOCsw values of the more hydrophobic PCBs, which did not reach phase equilibrium.

On the chemical effects in molten Ni1−xMx alloy

A study of molten Ni1−xMx (M = Ta, W, Re, Os, Nb, Mo, Ru, Ti or Cr) at 1773 K was carried out by ab initio molecular dynamics simulation. Static structure factors, pair correlation functions and bond-angle distribution functions were calculated. Chemical short range order, the structure of coordination short range order (SRO), compactness of coordination shell and electronic density of states were studied. Hetero-coordination is preferred in molten Ni1−xMx (M = Ta, W, Re, Nb, Mo, Ti or Cr), while, self-coordination is preferred in molten Ni1−xOsx and Ni1−xRux. The affinity between unlike species in molten Ni1−xMx is decreasing with solute species shifting to the right in the periodic table. The structure difference between M- and Ni-centered coordination SROs is narrowed when solute species shifts to the right in the periodic table. With an increase of solute concentration, the affinity between bonding Ni-M and Ni-Ni atomic pairs both decrease, the solute and solvent centered coordination shells both become looser, in general. The structures of locally favored coordination SROs in molten Ni1−xMx are diversified and independent of the structure of crystal state. Few FCC- and HCP-type coordination SROs are found in these melts. No BCC type coordination SRO is detected. For these melts, the compactness difference of solute- and solvent-centered coordination shells is correlated with the equilibrium partition coefficients, k0, of solute elements. Namely, when the solute centered coordination shell is averagely denser than the Ni centered one, k0 < 1, vice versa. Our findings shed light on understanding the nature of segregation from the aspect of molten structure at atomic scale.

Partition Coefficient of Arginine between Translocon Interior and Lipid Phase

Depending on its hydrophobicity, the protein translocation complex sorts polypeptide segments into the membrane or into the aqueous solution. Its short residence time in the channel limits polypeptide sampling between the aqueous lumen and the membrane interior, giving rise to an out-of-equilibrium condition. Moreover, reduced mobility and orientational restrictions of confined intraluminal water molecules are bound to further bias peptide partition into the membrane, rendering good agreement between the physico-chemical and biological hydrophobicity scales all the more surprising. Here we report the equilibrium partition coefficient of arginine derived on the single molecule level by monitoring -repetitive lateral movement of a stalled polypeptide segment between the SecYEG lumen and the lipid interior. Polypeptide movements in the direction normal to the membrane were inhibited by sandwiching the transmembrane sequence between a SecA binding sequence and the sequence of the calmodulin binding protein. With calmodulin and SecA bound to opposite sides of the membrane, polypeptide residence within the SecYEG pore was indicated by channel opening, whereas episodes of residence in the hydrophobic membrane interior corresponded to channel closings. Translocon purification and reconstitution into planar lipid bilayers were performed as described previously.1-2 Comparison to amino acid partitioning in a biphasic system (physico-chemical hydrophobicity scale) allowed us to address the effects of water confinement by the SecYEG pore, while comparison to the biological hydrophobicity scale reveals out-of-equilibrium effects. 1. Knyazev, D. G.; ⋯; Pohl, P., The bacterial translocon SecYEG opens upon ribosome binding. J. Biol. Chem. 2013, 288 (25), 17941-6. 2. Knyazev, D. G.;⋯ ; Pohl, P., Ion conductivity of the bacterial translocation channel SecYEG engaged in translocation. J. Biol. Chem. 2014, 289 (35), 24611-6.

Kinetics of heavy metal adsorption and desorption in soil: Developing a unified model based on chemical speciation

Predicting the kinetics of heavy metal adsorption and desorption in soil requires consideration of multiple heterogeneous soil binding sites and variations of reaction chemistry conditions. Although chemical speciation models have been developed for predicting the equilibrium of metal adsorption on soil organic matter (SOM) and important mineral phases (e.g. Fe and Al (hydr)oxides), there is still a lack of modeling tools for predicting the kinetics of metal adsorption and desorption reactions in soil. In this study, we developed a unified model for the kinetics of heavy metal adsorption and desorption in soil based on the equilibrium models WHAM 7 and CD-MUSIC, which specifically consider metal kinetic reactions with multiple binding sites of SOM and soil minerals simultaneously. For each specific binding site, metal adsorption and desorption rate coefficients were constrained by the local equilibrium partition coefficients predicted by WHAM 7 or CD-MUSIC, and, for each metal, the desorption rate coefficients of various binding sites were constrained by their metal binding constants with those sites. The model had only one fitting parameter for each soil binding phase, and all other parameters were derived from WHAM 7 and CD-MUSIC. A stirred-flow method was used to study the kinetics of Cd, Cu, Ni, Pb, and Zn adsorption and desorption in multiple soils under various pH and metal concentrations, and the model successfully reproduced most of the kinetic data. We quantitatively elucidated the significance of different soil components and important soil binding sites during the adsorption and desorption kinetic processes. Our model has provided a theoretical framework to predict metal adsorption and desorption kinetics, which can be further used to predict the dynamic behavior of heavy metals in soil under various natural conditions by coupling other important soil processes.

Understanding interactions of organic nitrates with the surface and bulk of organic films: implications for particle growth in the atmosphere.

Understanding impacts of secondary organic aerosol (SOA) in air requires a molecular-level understanding of particle growth via interactions between gases and particle surfaces. The interactions of three gaseous organic nitrates with selected organic substrates were measured at 296 K using attenuated total reflection Fourier transform infrared spectroscopy. The organic substrates included a long chain alkane (triacontane, TC), a keto-acid (pinonic acid, PA), an amorphous ester oligomer (poly(ethylene adipate) di-hydroxy terminated, PEA), and laboratory-generated SOA from α-pinene ozonolysis. There was no uptake of the organic nitrates on the non-polar TC substrate, but significant uptake occurred on PEA, PA, and α-pinene SOA. Net uptake coefficients (γ) at the shortest reaction times accessible in these experiments ranged from 3 × 10-4 to 9 × 10-6 and partition coefficients (K) from 1 × 107 to 9 × 104. Trends in γ did not quantitatively follow trends in K, suggesting that the intermolecular forces involved in gas-surface interactions are not the same as those in the bulk, which is supported by theoretical calculations. Kinetic modeling showed that nitrates diffused throughout the organic films over several minutes, and that the bulk diffusion coefficients evolved as uptake/desorption occurred. A plasticizing effect occurred upon incorporation of the organic nitrates, whereas desorption caused decreases in diffusion coefficients in the upper layers, suggesting a crusting effect. Accurate predictions of particle growth in the atmosphere will require knowledge of uptake coefficients, which are likely to be several orders of magnitude less than one, and of the intermolecular interactions of gases with particle surfaces as well as with the particle bulk.

Solidification characteristics and segregation behavior of a P-containing Ni–Fe–Cr-based alloy

Solidification characteristics and segregation behavior of a P-containing Ni–Fe–Cr-based alloy, considered as boiler and turbine materials in 700 °C advanced ultra-supercritical coal-fired power plants, have been investigated by differential thermal analysis and directional solidification quenching technique. Results reveal that P decreases the solidus temperature, but only has negligible influence on liquidus temperature. After P was added, the solidification sequence has no apparent change, but the width of the mushy zone increases and dendritic structures become coarser. Moreover, P increases the amount and changes the morphology of MC carbide. Energy-dispersive spectroscopy analysis reveals that P has obvious influence on the segregation behavior of the constitute elements with equilibrium partition coefficients ( $$k_{i}$$ ) far away from unity, whereas has negligible effect on the constituent elements with $$k_{i}$$ close to unity and has more influence on the final stage of solidification than at early stage. The distribution profiles reveal that P atoms pile up ahead of the solid/liquid (S/L) interface and strongly segregate to the interdendritic liquid region. The influence of P on solidification characteristics and segregation behavior of Ni–Fe–Cr-based alloy could be attributed to the accumulation of P ahead of the S/L interface during solidification.

Researches regarding the assessment of heritability and phenotypic, genotypic and environmental correlations in some traits of a laying hen line

Retention (R) of ethyl acetate (EA), hexanal (HE) and R-(+)-limonene (RL) in white sauces (WS) during 10-days refrigerated storage period was analyzed quantitatively using static headspace gas chromatography-mass spectrometry in relation to: starch type (waxy maize starch, WMS; potato starch, PS), starch concentration (2–5 wt%) and rapeseed oil (RO) content (3 or 9 wt%). The Avrami's equation was implemented to determine release rate constants (k) and release mechanism parameters (n). The enthalpy (ΔH) of aroma compounds (AC) affinity was calculated using van't Hoff's model, from the variations of equilibrium partition coefficients (kg/m) of AC, determined between the air (g) and matrixes (m) at temperatures ranged from 20 to 50 °C. The R values were significantly (p < 0.05) affected by both starch type (ST) and starch concentration (SC) and generally were greater in samples stabilized with PS than WMS, most probably due to the higher amylose content. Increase of RO amount, enhanced R values, particularly regarding HE and RL. Irrespectively of the ST, the k values showed descending tendency with raising SC and were higher for EA than for more hydrophobic AC (HE, RL). In all WS, the release mechanism was found to be controlled by molecular diffusion and the n values were in ranges: 0.59–0.82 and 0.56–0.81, in WS composed of 3 and 9 wt% RO, respectively. The magnitudes of ΔH related to the energy required for partitioning of AC from WS to the headspace, were greatly dependent on both AC properties and WS composition, particularly ST and SC.

Phase Transition of Peritectic Steel Q345 and Its Effect on the Equilibrium Partition Coefficients of Solutes

The solidification path of peritectic steel Q345 was calculated and compared with in-situ observations to investigate the effect of phase transition on the equilibrium partition coefficient. Subsequently, a thermodynamic model for calculating the equilibrium partition coefficient was established and thermodynamic calculations were performed under different phase configurations. Results indicate that L (liquid phase) + δ, L + δ + γ, and L + δ phases coexist in sequence during the solidification of peritectic steel Q345. The phase constitution of the mushy zone evidently affects the evolution of the equilibrium partition coefficient of solutes. The temperature dependence of the equilibrium partition coefficient was quantified through the regression analyses of C, Si, Mn, P, and S solutes under different phase configurations. The average equilibrium partition coefficients of Mn, Si, P, C, and S are 0.696, 0.615, 0.273, 0.2, and 0.033, respectively, thereby indicating the strongest segregation tendency for S and the weakest for Mn.

Three-Dimensional Numerical Modeling of Macrosegregation in Continuously Cast Billets

Macrosegregation, serving as a major defect in billets, can severely degrade material homogeneity. Better understanding of the physical characteristics of macrosegregation through numerical simulation could significantly contribute to the segregation control. The main purpose of this study was to predict macrosegregation in continuously cast billets with a newly developed three-dimensional macrosegregation model. The fluid flow, solidification, and solute transport in the entire billet region were solved and analyzed. Flow patterns, revealing a typical melt recirculation at the upper region of mold and thermosolutal convection at the secondary cooling zone, significantly affect the solidification and solute distribution. The solute redistribution occurring with thermosolutal convection at the solidification front contributes significantly to continued macrosegregation as solidification proceeds. The results of this study show that the equilibrium partition coefficient is mostly responsible for the magnitude of macrosegregation, while comparison between solute P and S indicated that diffusion coefficients also have some amount of influence. Typical macrosegregation patterns containing a positively segregated peak at the centerline and negatively segregated minima at either side were obtained via the proposed three-dimensional macrosegregation model, which validated by the measured surface temperatures and segregation degree.

Determining equilibrium partition coefficients between lipid/protein and polydimethylsiloxane for highly hydrophobic organic contaminants using preloaded disks

Bioaccumulation of hydrophobic organic contaminants is of great concern and understanding their partitioning to biological phases is crucial for estimating their bioaccumulation potential. The estimation, however, was of large uncertainty for highly hydrophobic organic contaminants (HHOCs) with log KOW>9 due to the challenge of quantifying their water concentrations. In the present study, partition coefficients between polydimethylsiloxane (PDMS) and storage lipid (KSL,PDMS), membrane lipid (KML,PDMS) and protein (Kpro,PDMS) were measured for 21 polychlorinated biphenyls (PCBs), 14 polybrominated diphenyl ethers (PBDEs), dechlorane plus (DP) and decabromodiphenyl ethane (DBDPE), covering log KOW from 5.07 to 11.6, using a preloaded PDMS depletion method. The values of KSL,PDMS, KML,PDMS and Kpro,PDMS were in the ranges of 5.36–52.5, 0.286–11.8 and 0.067–2.62g/g, respectively, being relatively constant although their KOW values extend more than six orders of magnitude. The relative sorption capacity of the biological phases showed storage lipid was the dominant sorption phase in biota, followed by membrane lipid and protein was the lowest. The KPDMS,pro values of the compounds with log KOW<9 were similar (0.382–14.9g/g) regardless of the thickness of preloaded PDMS disks (58–209μm). For HHOCs, however, KPDMS,pro values dropped when thinner PDMS disks were used, as a result of slow diffusion of HHOCs in PDMS. The KPDMS,pro values of HHOCs measured by 58-μm PDMS disks ranged from 1.78 to 6.85g/g, which was consistent with compounds with log KOW<9. This validated that partition coefficients between PDMS and biological phases were independent of chemical hydrophobicity, showing the advantage of using PDMS-based methods to directly estimate bioaccumulation potential of HHOCs.

Phase-Field Simulation of Microsegregation and Dendritic Growth During Solidification of Hypoeutectic Al-Cu alloys

Prediction of microstructure evolution and microsegregation is one of the most important problems in materials science. The dendritic growth and microsegregation provide a challenging simulation goal for computational models of solidification, in addition to being an important technological feature of many casting processes. The phase-field model offers the prospect of being able to perform realistic simulation experiments on dendrite growth in metallic systems. In this paper, the microsegregation and dendritic growth of hypoeutectic Al-Cu alloys under constant cooling rate was simulated using a phase-field model. The main new feature of the present model is based on the fact that the effect of the growth rate is incorporated via an effective partition coefficient that has been experimentally determined for a range of growth rates. It is shown that both models (Phase-field model and Scheil) have significant deviations from the experimental data when the equilibrium partition coefficient is considered in the calculations. Since the predicted results using the models yielded discrepancies from the experimental data, an experimental equation is adopted for calculating the effective partition coefficient from experimental data. The experimental equation is then adopted in the calculations of phase-field model and Scheil's equation, showing a good agreement with the experimental data.

Kinetic Fractionation of Non-Traditional Stable Isotopes by Diffusion and Crystal Growth Reactions

Natural variations in the isotopic composition of some 50 chemical elements are now being used in geochemistry for studying transport processes, estimating temperature, reconstructing ocean chemistry, identifying biological signatures, and classifying planets and meteorites. Within the past decade, there has been growing interest in measuring isotopic variations in a wider variety of elements, and improved techniques make it possible to measure very small effects. Many of the observations have raised questions concerning when and where the attainment of equilibrium is a valid assumption. In situations where the distribution of isotopes within and among phases is not representative of the equilibrium distribution, the isotopic compositions can be used to access information on mechanisms of chemical reactions and rates of geological processes. In a general sense, the fractionation of stable isotopes between any two phases, or between any two compounds within a phase, can be ascribed to some combination of the mass dependence of thermodynamic (equilibrium) partition coefficients, the mass dependence of diffusion coefficients, and the mass dependence of reaction rate constants. Many documentations of kinetic isotope effects (KIEs), and their practical applications, are described in this volume and are therefore not reviewed here. Instead, the focus of this chapter is on the measurement and interpretation of mass dependent diffusivities and reactivities, and how these parameters are implemented in models of crystal growth within a fluid phase. There are, of course, processes aside from crystal growth that give rise to KIEs among non-traditional isotopes, such as evaporation (Young et al. 2002; Knight et al. 2009; Richter et al. 2009a), vapor exsolution (Aubaud et al. 2004), thermal diffusion (Richter et al. 2009a, 2014b; Huang et al. 2010; Dominguez et al. 2011), mineral dissolution (e.g., Brantley et al. 2004; Wall et al. 2011; Pearce et al. 2012 …

Model of Silicon Refining During Tapping: Removal of Ca, Al, and Other Selected Element Groups

A mathematical model for industrial refining of silicon alloys has been developed for the so-called oxidative ladle refining process. It is a lumped (zero-dimensional) model, based on the mass balances of metal, slag, and gas in the ladle, developed to operate with relatively short computational times for the sake of industrial relevance. The model accounts for a semi-continuous process which includes both the tapping and post-tapping refining stages. It predicts the concentrations of Ca, Al, and trace elements, most notably the alkaline metals, alkaline earth metal, and rare earth metals. The predictive power of the model depends on the quality of the model coefficients, the kinetic coefficient, τ, and the equilibrium partition coefficient, L for a given element. A sensitivity analysis indicates that the model results are most sensitive to L. The model has been compared to industrial measurement data and found to be able to qualitatively, and to some extent quantitatively, predict the data. The model is very well suited for alkaline and alkaline earth metals which respond relatively fast to the refining process. The model is less well suited for elements such as the lanthanides and Al, which are refined more slowly. A major challenge for the prediction of the behavior of the rare earth metals is that reliable thermodynamic data for true equilibrium conditions relevant to the industrial process is not typically available in literature.

Distribution of atrazine and its phytoremediation by submerged macrophytes in lake sediments

We investigated sediments with high atrazine accumulation capability from 6 eutrophic lakes in Hubei Province of central China. Almost all lakes have atrazine in their sediments because of human activities. Honghu Lake and Liangzihu Lake were found to have higher levels of atrazine in sediment: 0.171 and 0.114 mg kg−1, respectively. The results showed that lake sediments could adsorb atrazine six times faster than soils. The equilibrium partition coefficient of atrazine desorption (KPd) is much larger than the adsorption equilibrium partition coefficient (KPa) of atrazine, indicating that the residue of atrazine in water is easily immobilized by the sediments. Meanwhile, the incubation experiment showed that the removal rateof atrazine in Potamogeton crispus-planted and Myriophyllum spicatum-planted sediments reached >90%, while the rate in unplanted sediments was 77.2 ± 2.12% over 45 d. In unplanted sediment, the half-life of atrazine dissipation was 14.30 d, which was strongly enhanced by P. crispus and M. spicatum, greatly reducing the half-life to 8.60 and 9.72 d, respectively. These two submerged macrophytes are considered to be potential tools in the remediation of atrazine-contaminated sediments.

Controlled drug release from hydrogels for contact lenses: Drug partitioning and diffusion

Optimization of drug delivery from drug loaded contact lenses assumes understanding the drug transport mechanisms through hydrogels which relies on the knowledge of drug partition and diffusion coefficients. We chose, as model systems, two materials used in contact lens, a poly-hydroxyethylmethacrylate (pHEMA) based hydrogel and a silicone based hydrogel, and three drugs with different sizes and charges: chlorhexidine, levofloxacin and diclofenac. Equilibrium partition coefficients were determined at different ionic strength and pH, using water (pH 5.6) and PBS (pH 7.4). The measured partition coefficients were related with the polymer volume fraction in the hydrogel, through the introduction of an enhancement factor following the approach developed by the group of C. J. Radke (Kotsmar et al., 2012; Liu et al., 2013). This factor may be decomposed in the product of three other factors EHS, Eel and Ead which account for, respectively, hard-sphere size exclusion, electrostatic interactions, and specific solute adsorption. While EHS and Eel are close to 1, Ead>>1 in all cases suggesting strong specific interactions between the drugs and the hydrogels. Adsorption was maximal for chlorhexidine on the silicone based hydrogel, in water, due to strong hydrogen bonding. The effective diffusion coefficients, De, were determined from the drug release profiles. Estimations of diffusion coefficients of the non-adsorbed solutes D=De×Ead allowed comparison with theories for solute diffusion in the absence of specific interaction with the polymeric membrane.