Biosorption of Chromium(III) by Biomass of Seaweed Sargassum sp. in a Fixed-Bed Column

This work aimed at modeling chromium biosorption using the biomass of seaweed Sargassum sp. in a fixed-bed column. The mathematical model used was obtained from the mass balance of the component in the liquid phase and in the biosorbent material. The effects of both axial dispersion in the column and the resistance to mass transfer in the solid were considered for the solution of the partial differential equations of the model, using the Galerkin method on finite elements. To represent the equilibrium data of the batch system the Langmuir isotherm were used. The chromium ion adsorption capacity of the seaweed Sargassum sp., at a temperature of 30°C and pH 3.5, was 2.61 mmol/g. The model performance was evaluated from experimental data obtained at 30°C for flow rates of 2, 6 and 8 mL/min. The parameters of the model, mass transfer and axial dispersion coefficients, were adjusted from these experimental data. The model proved adequate to describe chromium biosorption dynamics in fixed-bed columns.     

蛋白质结构建模的后期优化策略

以Lip8为研究对象, 以分级开放式优化和组合优化为优化策略, 分别采取四种不同的优化手段对相同的初始模型进行了优化, 同时比较了含水体系与不含水体系的优化过程, 最终获得8个相应优化后的蛋白模型. 采用Procheck, Errat, Profile 3D及Ramachandran 图等方法对上述8个模型进行评估. 通过比较各项评估结果, 研究了不同优化方法对最终模型准确性的影响, 结果表明, 优化过程中采用分级开放式策略, 同时考虑显性溶剂(水)体系和加入分子动力学优化的优化方法可以获得相对最优结构.     

射流流化床煤气化炉中气固流动和传热、传质的CFD模拟研究

通过双流体模型对射流流化床煤气化炉进行了CFD（Computational Fluid Dynamics,计算流体力学）模拟。模拟着重分析了流化床气化炉气固流动的特性和传质、传热过程。结果表明,流化床中气固两相的传热、传质过程与气体和颗粒的运动特性密切相关。     

Numerical simulation and experimental verification of particle coagulation dynamics for a pulsed input

Mathematical simulation of particle coagulation dynamics was carried out using improved sectional modeling techniques for a system with a pulsed input of primary particles. The methodological improvement included the modification of the size density function based on a realistic assumption of particle size distributions, the application of a new and comprehensive curvilinear collision model, and special adjustment for the mass transfer of a doublet of particles that were very different in size. The simulation results demonstrated that the rectilinear model over-predicted the rate of particle coagulation and that the degree of over-prediction increased as the particles increased in size and the system became more heterogeneous. The coagulation rate increased remarkably as the fractal dimension of the particle aggregates decreased. The curvilinear model and the fractal scaling relationship in place of the rectilinear model and the Euclidean sizing geometry are two important modifications to the conventional Smoluchowski modeling approach. However, both modifications, rather than only one of them, should be applied together to produce more accurate and realistic simulations of coagulation dynamics. As indicated by the simulation, the importance of fluid shear rate to particle coagulation is reduced according to the curvilinear model compared to that previously described with the rectilinear model. As particles increased in size, the role of shear rate in coagulation became even less significant according to the curvilinear view of particle collisions. The results of numerical simulations in terms of the evolution of particle size distributions compared reasonably well with the observations of the jar-test coagulation experiments, which suggested the applicability of the modeling system, including the modified curvilinear-fractal approach, established in the present study.     

Mathematical simulation of liquid extraction in a countercurrent multistage apparatus

A technique of calculating a multistage countercurrent liquid extraction in an apparatus with agitation of phases was proposed. Kinetic parameters of mass transfer was acquired based on concepts of pseudo-laminar boundary layer on the elements of the dispersed phase. An approximate method for calculating the installation was presented. The results of the calculation of the process according to a “stage by stage” scheme and approximate method are well consistent with each other.     

A new modeling of asymmetric membrane formation in rapid mass transfer system

Mass transfer process involved in the immersion precipitation of polyurethane/dimethylformamide (DMF)/water system was investigated. The set of diffusion equations describing the local composition of the membrane solution as a function of space coordinate and time were solved by numerical method, and the composition path in the phase diagram was obtained. Instead of boundary conditions based on the instantaneous equilibrium assumption between membrane solution and coagulation bath, new boundary conditions were set up by using mass transfer formalism at the interface which is especially valid in the condition that the mass transfer rate is extremely rapid. Phase separation phenomena during immersion precipitation were taken into account to continue the calculation after phase separation. The calculated results showed that the chance of phase separation via spinodal decomposition increases with the strength of nonsolvent, addition of nonsolvent to the dope solution, and the use of more hydrophobic polymer. The proposed model is the improvement of the previous works eliminating the equilibrium assumption at the interface and extending the calculation after phase separation.     

自适应模糊偏最小二乘方法在药物构效关系建模中的应用

作为一种局部逼近方法,自适应神经模糊推理系统(ANFIS)适于为药物定量构效关系(QSAR)建模。描述药物分子结构的参数较多,常存在耦合关系,会增加建模难度,并影响模型的预报性能。为此,将ANFIS和偏最小二乘(PLS)相结合,先由PLS从样本数据中提取成分,再由ANFIS实现每对成分间的非线性映射,并基于输出误差进一步修正所提取的成分,使之对因变量具有最优的解释能力,由此构建为EB-AFPLS方法。该法已成功地应用于HIV-1蛋白酶抑制剂的QSAR建模,效果良好,显示出很强的学习能力,所建模型的预报性能也优于其它方法。     

Numerical Modeling of Steady-State Ion Transfer in Electrochemical Systems with Allowance for Migration

Numerical methods that are used for modeling steady-state ion transfer in electrochemical systems and account for the diffusion, migration, and convection are analyzed. An economical method for calculating steady-state processes is designed. The method splits a set of coupled equations of ion transfer and the electroneutrality conditions. The splitting is done in each iteration step by successively calculating distributions of the electric field potential and the electrolyte component concentrations. Techniques for approximate solution of redetermined set of difference equations used for calculating electric fields are analyzed. On the basis of this analysis, a novel technique is put forth, which ensures a minimum deviation from electroneutrality. Results of computational experiments are presented.     

Membrane extraction for separation of copper cations from acid solution using polypropylene hollow fibre membrane

The membrane extraction of copper ions was carried out using hydrophobic poly(propylene) (PP) hollow fiber membrane modules and kerosene solutions containing organic extractant. The influences of different extractant on the extraction yield, mass transfer performance and mass transfer mechanism were studied. Compared with 2‐ethylhexyl phosphoric acid (2EHPA) and 2‐methyl‐5‐sulpho benzaldoxime (2M5SB), di‐(2‐ethylhexyl)phosphoric acid (D2EHPA) extractant system with high distribution coefficient exhibited higher extraction yield of 99.7%. The extraction equilibrium time, the final extraction yield and the total mass transfer coefficient were independent of the flow rates of two phases. The extraction equilibrium time and the final extraction yield at different flow rates of two phases were 80 min and near 99.5%, respectively. A mass transfer model of a complexation reaction describing the overall mass transfer resistance was controlled by interfacial reactions rather than the aqueous and organic boundary layer which could explain the effect of flow rate on the final extraction yield and the total mass transfer coefficient. This model showed that the mass transfer resistance and mass transfer coefficient were independent of Cu²⁺ when copper ion concentration was more than 0.06 g/L. However, when copper concentration was less than 0.06 g/l, the mass transfer resistance increased as Cu²⁺ concentration decreased, and the mass transfer coefficient decreased as Cu²⁺ concentration decreased. Extractant entrainment in the aqueous phase and membrane fouling were investigated primarily. It was found that the solvent entrainment could reduce to 10 ppm much lower than 200 ppm of the classic liquid–liquid extraction, and that the cleaning of contaminated membranes was not complete. However, it can be still concluded from this research that the membrane extraction in PP hollow fibre with D2EHPA extractant would be an effective and promising processing means for Cu²⁺ separation from aqueous solution. Copyright © 2005 John Wiley & Sons, Ltd.     

Extended cell average technique for the solution of coagulation equation

Sectional (zero order) methods constitute a very important class of methods for the solution of the population balance equation offering distinct advantages compared to their competitors, namely, higher order and moment methods. For the last ten years a particular sectional method, the so-called fixed pivot technique has been the most extensively used in the scientific community for the solution of the coagulation equation because it offers arbitrary grid choice and conservation of two moments of the particle size distribution. Very recently, a new method (called cell average technique) has been developed which gives more accurate results than the fixed point technique. In the present work, the extension of this new method in order to conserve three moments is attempted. A stable algorithm for the solution of the coagulation equation is developed. Although the new method allows improved computation of moments of practical interest, this is not always the case with respect to complete particle size distribution.     

Nonideal flow in tubular reactors

A compact and flexible method for modeling nonideal flow in tubular reactors is presented. The procedure involves dividing the reactor into discrete elements, each being an ideal reactor, but with characteristics of each assigned stochastically. Flow between cells is also shown as a stochastic behavior. The calculation steps are given in case of a fixed-bed reactor with unidirectional flow.     

Inverse colloidal crystal membranes for hydrophobic interaction membrane chromatography

A collaborative study on the robustness and portability of a capillary electrophoresis‐mass spectrometry method for peptide mapping was performed by an international team, consisting of 13 independent laboratories from academia and industry. All participants used the same batch of samples, reagents and coated capillaries to run their assays, whereas they utilized the capillary electrophoresis‐mass spectrometry equipment available in their laboratories. The equipment used varied in model, type and instrument manufacturer. Furthermore, different types of sheath‐flow capillary electrophoresis–mass spectrometry interfaces were used. Migration time, peak height and peak area of ten representative target peptides of trypsin‐digested bovine serum albumin were determined by every laboratory on two consecutive days. The data were critically evaluated to identify outliers and final values for means, repeatability (precision within a laboratory) and reproducibility (precision between laboratories) were established. For relative migration time the repeatability was between 0.05 and 0.18% RSD and the reproducibility between 0.14 and 1.3% RSD. For relative peak area repeatability and reproducibility values obtained were 3–12 and 9–29% RSD, respectively. These results demonstrate that capillary electrophoresis‐mass spectrometry is robust enough to allow a method transfer across multiple laboratories and should promote a more widespread use of peptide mapping and other capillary electrophoresis‐mass spectrometry applications in biopharmaceutical analysis and related fields.     

Theory,modeling and experiment in reactive transport in porous media

We review selected recent developments in reactive flow and transport in porous media, with emphasis on strongly coupled flows, interphase mass transfer, solute transport via dispersion and adsorption and modeling. On the one hand, modeling, theory and experiment continue to provide useful insights into the behavior of natural and engineered systems. On the other hand, real systems continue to reveal instances of non-classical behavior that is not explainable by traditional approaches. This is the sign of a healthy area of science, but it is accompanied by certain challenges. In some applications, it establishes the necessity of multiscale modeling, in particular upscaling from the pore level, though predictive work is especially difficult at that scale. In other applications, however, the central question may be not how to model a particular system, but whether it can be modeled in a meaningful way. Continued progress will require renewed focus on elements of the scientific method: testable predictions, crucial experiments and falsification of hypotheses (Popper K. All life is problem-solving, Routledge, London, 1999•).     

Diffusion competition between solvent and nonsolvent during the coagulation process of cellulose / ammonia / ammonium thiocynate fiber spinning system

An investigation of the diffusion competition between solvent and nonsolvent in a coagulation bath is presented for the formation of a new cellulosic fiber by wet-spinning. The system consisted of the spinnable cellulose solution with a mixture of liquid ammonia/ammonia thiocynate as the solvent and low-molecular-weight alcohols as the nonsolvents. The diffusion competition between solvent and nonsolvent was quantitatively characterized in terms of their mass transfer rate differences. The measurements of this rate difference were performed on the model filament shaped from gelled cellulose solutions. Results revealed that an increase in molecular size of coagulant, bath temperature, and coagulant concentration in the bath enhanced preferential diffusion of solvent from cellulose solution. Fiber spinning experiments showed that a higher value of the initial modulus of the fiber was attained with a coagulation condition providing a lower value of mass transfer rate difference. The importance of mass transfer rate difference was also shown in the influence of the fiber cross-sectional shapes.     

Determination of the lumped mass transfer rate coefficient by frontal analysis

The validity of measurements of the lumped mass transfer rate coefficient (k_m,L) is studied on the basis of experimental data acquired under Langmuir isotherm conditions, in reversed-phase liquid chromatography. Two different methods were used, the perturbation method and frontal analysis. Accurate values of k_m,L can be properly obtained by the perturbation method because, with this method, the chromatographic processes take place under locally linear isotherm conditions. Values of k_m,L can also be derived from the breakthrough curves obtained in frontal analysis. Because the contribution of axial dispersion to band broadening was larger than that of the mass transfer resistances, the apparent axial dispersion coefficient (D_a) was first derived from the breakthrough curve by applying the equilibrium–dispersive model. Then, the value of k_m,L was calculated from D_a. The values of k_m,L determined by the two methods were in close agreement in the range of nondimensional Langmuir equilibrium constants (r=1/[1+K_LC₀]) between 0.32 and 0.85, irrespective of the mobile phase flow velocity. Thus, frontal analysis can be used for kinetic studies of the mass transfer in chromatographic columns.     

Comparison and evaluation of cloud point extraction and low-temperature directed crystallization as preconcentration tools for the determination of trace elements in environmental samples

A comparative study between cloud point extraction (CPE) and low-temperature directed crystallization (LTDC) is presented. Trace elements (Cd, Pb, Cr, Cu, Zn, Ni and Fe) were preconcentrated by both methods from model and natural water samples and the results were evaluated with respect to extraction efficiency, accuracy, precision, sample throughput and interferences. Flame atomic absorption spectrometry (FAAS) and inductively coupled plasma atomic emission spectrometry (ICP-AES) were used for the final measurements. The results indicate that these extraction and preconcentration procedures ensure the required accuracy and precision for the reliable identification and quantification of trace elements in natural waters. Drawbacks of each method identified can further assist the analyst towards a better application of each method depending on the target species, the detector employed and the application intended (routine analysis, trace analysis, speciation analysis, etc.).     

Measuring location, size, distribution, and loading of NiO crystallites in individual SBA-15 pores by electron tomography

By the combination of electron tomography with image segmentation, the properties of 299 NiO crystallites contained in 6 SBA-15 pores were studied. A statistical analysis of the particle size showed that crystallites between 2 and 6 nm were present with a distribution maximum at 3 and 4 nm, for the number-weighted and volume-weighted curves, respectively. Interparticle distances between nearest neighbors were 1-3 nm with very few isolated crystallites. In the examined pores, a local loading twice the applied average of 24 wt % NiO was found. This suggests that a very high local loading combined with a high dispersion is achievable.     

Local linear viscoelasticity of confined fluids

In this paper the authors propose a novel method to study the local linear viscoelasticity of fluids confined between two walls. The method is based on the linear constitutive equation and provides details about the real and imaginary parts of the local complex viscosity. They apply the method to a simple atomic fluid undergoing zero mean oscillatory flow using nonequilibrium molecular dynamics simulations. The method shows that the viscoelastic properties of the fluid exhibit dramatic spatial changes near the wall-fluid boundary due to the high density in this region. It is also shown that the real part of the viscosity converges to the frequency dependent local shear viscosity sufficiently far away from the wall. This also provides valuable information about the transport properties in the fluid, in general. The viscosity is compared with predictions from the local average density model. The two methods disagree in that the local average density model predicts larger viscosity variations near the wall-fluid boundary than what is observed through the method presented here.     

The Slope Method: A Tool for Analyzing Semi-Continuous Data

The MixAlco process is a biorefinery that converts lignocellulose into useful chemicals and hydrocarbon fuels via mixed-acid fermentation. For a semi-continuous-staged fermentation train, during each transfer, discrete amounts of material are moved between fermentors and data are tabulated. Because of natural day-to-day variations, the data are inherently noisy. To calculate performance parameters (e.g., yield, conversion, selectivity, productivity), the average flowrate of each stream component must be determined. To minimize error associated with noise, three data analysis methods were compared: Average, Accumulation, and Slope. The Average method determines the flowrate by averaging the amounts moved each transfer. The Accumulation method stores the solids and liquids that exit the fermentation train in separate vessels. After an extended time period, the mass in each storage vessel is measured so the average flowrate can be calculated. The Slope method calculates the flowrate of material in each stream from the slope of the moving cumulative sum with respect to time. For all three methods, the measured rates were virtually identical; thus accuracy was not affected by the method. However, for the examples presented, the Average method had >40% error and the Slope method <4% error; thus, precision was significantly affected by the method. The Accumulation method calculated the flowrate with a single data point so it is not possible to determine the statistical error.     

Electrochemical mass transfer modeling of a complex two phase heat transfer problem: Case of a prototype slagging gasifier

The local and averaged forced-convective heat transfer coefficients were estimated from measured local and averaged mass transfer coefficients in a model slagging-gasifier hearth pool using the Chilton-Colburn analogy. A solution of ferri/ferrocyanide and buffer with addition of CMC (carboxymethylcellulose) was used for the electrochemical mass transfer measurements. This solution had similar properties to those of the slag in the real gasifier. The influence of natural convection due to the differences in temperatures in the hearth was also estimated. Values of heat transfer coefficient similar to those estimated by British Gas for the prototype Westfield gasifier were found using the mass transfer modelling method. Published in Russian in Elektrokhimiya, 2008, Vol. 44, No. 4, pp. 447–458. The text was submitted by the authors in English.