异步模拟移动床色谱的数值模拟

Asynchronous simulated moving bed chromatography (ASMBC), known also as the “VARICOL“ process, is more efficient and flexible than the well-known and traditional simulated moving bed chromatography (SMBC). A detailed model of ASMBC, taking account of non-linear competitive isotherms, mass transfer parameters, and complex port switching schedule parameters, was developed to simulate the complex dynamics of ASMBC.The simulated performance is in close agreement with the experimental data of chiral separation reported in the literature. The simulation results show that ASMBC can achieve the performance similar to SMBC with fewer columns and can achieve better performance than SMBC with the same total column number. All design and operation parameters can be chosen correctly by numerical simulation. This detailed ASMBC model and the numerical technique are useful for design, operation, optimization and scale-up of ASMBC.     

A systematic approach for synthesizing a low-temperature distillation system

In this paper, by combining a stochastic optimization method with a refrigeration shaft work targeting method, an approach for the synthesis of a heat integrated complex distillation system in a low-temperature process is presented. The synthesis problem is formulated as a mixed-integer nonlinear programming (MINLP) problem, which is solved by simulated annealing algorithm under a random procedure to explore the optimal operating parameters and the distillation sequence structure. The shaft work targeting method is used to evaluate the minimum energy cost of the corresponding separation system during the optimization without any need for a detailed design for the heat exchanger network (HEN) and the refrigeration system (RS). The method presented in the paper can dramatical y reduce the scale and complexity of the problem. A case study of ethylene cold-end separation is used to il ustrate the application of the approach. Compared with the original industrial scheme, the result is encouraging.     

一个用于精馏塔模拟的新模型

A new computational mass transfer model is proposed for simulating the distillation process by solving the fluctuating mass flux for the closure of turbulent mass transfer equation in order to obtain the concentration profile and the separation efficiency of distillation column. The feather of the proposed model is to abandon the conventional way of introducing the turbulent mass transfer diffusivity (dispersion coefficient) to the turbulent mass transfer equation. To verify the validity of the proposed model, a commercial scale packed column and a sieve tray column were simulated and compared with published experimental data. The simulated results were satisfactorily confirmed in both concentration distribution and separation efficiency.     

用于吸附过程开发的从分子水平级开始的多尺度模拟

This article presents a multiscale simulation approach starting at the molecular level for the adsorption process development. A grand canonical Monte Carlo method is used for the prediction of adsorption isotherms of methanol on an activated carbon at the molecular level. The adsorption isotherms obtained in the linear region （or adsorption constant） are exploited as a model parameter required for the adsorption process simulation. The adsorption process model described by a set of partial differential equations （PDEs） is solved by using the conservation element and solution element method, which produces a fast and an accurate numerical solution to PDEs. The simulation results obtained from the adsorption constant estimated at the molecular level are in good agreement with the experimental results of the pulse response. The systematical multiscale simulation approach addressed in this study may be useful to accelerate the adsorption process development by reducing the number of experiments.     

蛋白质在温度响应性PNIPAAm接枝硅胶表面吸附和解吸过程:分子模拟和实验研究(英文)

Poly(N-isopropylacrylamide)(PNIPAAm) grafted onto silica,which may be used for reverse phase chromatography(RPC),was simulated and synthesized for protein separation with temperature-triggered adsorption and desorption.Molecular dynamics simulation at an all-atom level was performed to illustrate the adsorption/desorption behavior of cytochrome c,the model protein,on PNIPAAm-grafted-silica,a temperature responsive adsorbent.At a temperature above the lower critical solution temperature(LCST),the PNIPAAm chains aggregate on the silica surface,forming a hydrophobic surface that is favorable for the hydrophobic adsorption of cytochrome c,which has a high exposure of hydrophobic patches.At temperatures below the LCST,the PNIPAAm chains stretch,forming hydrophilic surface due to hydrogen bonding between PNIPAAm and surrounding water.Desorption of cytochrome c on the PNIPAAm-grafted-silica surface occurs as a result of competition with water,which forms hydrogen bonds with the protein.The conformational transitions of both cytochrome c and PNIPAAm are monitored,providing molecular insight into this temperature-responsive RPC technique.PNIPAAm-grafted-silica beads were synthesized and used for the adsorption and desorption of cytochrome c at approximately 313 K and 290 K,respectively.The experimental results validate the molecular dynamics simulation.In comparison to conventional RPC,using temperature as a driving force for RPC reduces the risk of protein denaturation caused by exposure to chaotropic solvents.Moreover,it simplifies the separation process by avoiding the buffer exchange operations between the steps.     

一种基于测量的双层动态优化策略及其在青霉素发酵过程中的应用(英文)

One measurement-based dynamic optimization scheme can achieve optimality under uncertainties by tracking the necessary condition of optimality (NCO-tracking), with a basic assumption that the solution model remains invariant in the presence of al kinds of uncertainties. This assumption is not satisfied in some cases and the stan-dard NCO-tracking scheme is infeasible. In this paper, a novel two-level NCO-tracking scheme is proposed to deal with this problem. A heuristic criterion is given for triggering outer level compensation procedure to update the solution model once any change is detected via online measurement and estimation. The standard NCO-tracking process is carried out at the inner level based on the updated solution model. The proposed approach is il ustrated via a bioreactor in penicil in fermentation process.     

Soft-sensing modeling and intelligent optimal control strategy for distillation yield rate of atmospheric distillation oil refining process

It is a challenge to conserve energy for the large-scale petrochemical enterprises due to complex production process and energy diversification. As critical energy consumption equipment of atmospheric distillation oil refining process, the atmospheric distillation column is paid more attention to save energy. In this paper, the optimal problem of energy utilization efficiency of the atmospheric distillation column is solved by defining a new energy efficiency indicator — the distillation yield rate of unit energy consumption from the perspective of material flow and energy flow, and a soft-sensing model for this new energy efficiency indicator with respect to the multiple working conditions and intelligent optimizing control strategy are suggested for both increasing distillation yield and decreasing energy consumption in oil refining process. It is found that the energy utilization efficiency level of the atmospheric distillation column depends closely on the typical working conditions of the oil refining process, which result by changing the outlet temperature, the overhead temperature, and the bottom liquid level of the atmospheric pressure tower. The fuzzy C-means algorithm is used to classify the typical operation conditions of atmospheric distillation in oil refining process. Furthermore, the LSSVM method optimized with the improved particle swarm optimization is used to model the distillation rate of unit energy consumption. Then online optimization of oil refining process is realized by optimizing the outlet temperature, the overhead temperature with IPSO again. Simulation comparative analyses are made by empirical data to verify the effectiveness of the proposed solution.     

薄膜蒸发器的分离效率

The recovery of contaminants and useful substances from liquid wastes, the purification of production effluents and the separation of thermally instable mixtures are some of the multivarious applications of thin-film distillors in many processes of the chemical and allied industries and of the food industries. In a study carried out in pilot plants with distillation test systems there was found a good agreement between the experimental separation results and those obtained by computing with a theorectical model; the latter is based on the assumption of phase equilibrium between the vapour formed on an infinitely small element of area in a liquid film of any given concentric periphery of the vertically arranged evaporator. These tests were perfomed under various phase loads.     

煤基合成气一步制备高纯度二甲醚的全流程建模与模拟

As a result of shortage supply of oil resources, the process for the alternative coal-based fuel, dimethyl ether (DME), has emerged as an important process in chemical engineering field. With the laboratory experiment data about DME synthesis and separation, the production process for DME with high purity is proposed when one-step synthesis of DME in slurry bed reactor from syngas is adopted. On the basis of experimental research and process analysis, the proper unit modules and thermophysical calculation methods for the simulation process are selected. Incorporated the experimentally determined parameters of reaction dynamic model for DME synthesis, regression constants of parameters in non-random two-liquid equation (NRTL) model for binary component in DME separation system with built-in properties model, the process flowsheet is developed and simulated on the Aspen Plus platform. The simulation results coincide well with data obtained in laboratory experiment. Accordingly, the accurate simulation results offer useful references to similar equipment design and process operation optimization.     

A simulation of diesel hydrotreating process with real component method

Computer simulation is a good guide and reference for development and research on petroleum refining process-es. Traditionally, pseudo-components are used in the simulation, in which their physical properties are estimated by empirical relations and cannot be associated with actual chemical reactions, as no molecular structure is avail-able for pseudo-components. This limitation can be overcome if real components are used. In this paper, a real component based method is proposed for the simulation of a diesel hydrotreating process by using the software of Unisim Design. This process includes reaction units and distillation units. The chemical reaction network is established by analyzing the feedstock. The feedstock is characterized by real components, which are obtained based on true boiling point curve. Simulation results are consistent with actual data.     

海藻酸镧颗粒除氟研究：吸附剂物性和吸附机理

Lanthanum alginate bead is a new, highly active adsorbent. In the present study, we investigated its ad- sorption performance and its adsorption mechanism. The adsorption isotherm for fluoride onto lanthanum alginate b ead fits the Langmuir model well, and the maximum adsorption capacity is 197.2 mg·g-1. X-ray diffraction shows the amorphous nature of lanthanum alginate bead, which allows for better accessibility to fluoride and thus better activity. Infrared spectra of lanthanum alginate bead before and after adsorption confirm its stable skeletal structure. Scanning electron microscopy shows that the dense surface structure of the adsorbent appear cracks after adsorption. T he adsorption mechanism of lanthanum alginate bead is considered as an ion exchange between F- and Cl- or OH-, as verified from the adsorbent and the solution by pH effect, energy dispersive X-ray, and ion chromatography.     

修饰的COF-102吸附和分离CO2/CH4的计算机模拟（英文）

Covalent organic framework (COF) is a porous material with low density and large BET (Brun-auer-Emmett-Teller) surface area. They have great potential in gas adsorption and separation. In this work, the ad-sorption of pure CO2 and CO2/CH4 mixture on modified COF-102 was simulated by using GCMC (grand canonical Monte Carlo). Metal Li was incorporated into COF-102 through three doping methods, including charge exchange, O--Li+ dipolar interaction and O--Li+ chemical bonding. The influence of Li doping on the adsorption of CO2 was studied. The results showed that among the three methods, the dipole doping is the best way to improve CO2 ad-sorption performance. Further, the ligands of COF-102 were replaced by extended aromatic moieties, such as di-phenyl and pyrene. The adsorption capacity of CO2 and CH4, and the selectivity of CO2/CH4 on the ligand-replaced COF-102 were studied. The capacity of CO2 and CH4 on the ligand-replaced COF-102 had obvious changes; hence the selectivity of CO2/CH4 can be adjusted accordingly.     

利用两级UASB消化处理实现木薯燃料乙醇的水循环型生产

Considering limited success in target-hitting discharge from alcohol industry, our attention was directed toward a recycling use of distillery spentwash (DS) in cassava bioethanol production by using a two-stage up-flow anaerobic sludge blanket bioremediation (TS-UASBB). With the TS-UASBB, , COD, N and P in the effluent from the DS degraded significantly and their concentrations were kept at 0.2 g•L1, 2.0 g•L1, 1.0 g•L1 and 15 mg•L1, respectively, in 13 batch processes for water-recycled ethanol fermentation. With the effluent used directly as dilution water, no heat-resistant bacteria were found alive. The thirteen-batch ethanol production individually achieved 10% after 48 h fermentation. The starch utilization ratio and total sugar consumption were 90% and 99.5%, respectively. The novel water-recycled bioethanol production process with ethanol fermentation and TS-UASBB has a considerable potential in other starchy and cellulosic ethanol production.     

PDMS/陶瓷复合膜用于正丁醇-水体系的渗透汽化分离

Pervaporation has attracted considerable interest owing to its potential application in recovering biobutanol from biomass acetone-butanol-ethanol (ABE) fermentation broth. In this study, butanol was recovered from its aqueous solution using a polydimethylsiloxane (PDMS)/ceramic composite pervaporation membrane. The effects of operating temperature, feed concentration, feed flow rate and operating time on the membrane pervaporation per-formance were investigated. It was found that with the increase of temperature or butanol concentration in the feed, the total flux through the membrane increased while the separation factor decreased slightly. As the feed flow rate increased, the total flux increased gradually while the separation factor changed little. At 40 C and 1% (by mass) butanol in the feed, the total flux and separation factor of the membrane reached 457.4 g•m2•h1 and 26.1, respec-tively. The membrane with high flux is suitable for recovering butanol from ABE fermentation broth.     

用活性炭吸附强化超滤过程脱除废水中染料的研究(英文)

In this study, orange G dye was efficiently removed from aqueous solution by ultrafiltration (UF) mem-brane separation enhanced with activated carbon adsorption. The powdered activated carbon (PAC) was deposited onto the UF membrane surface, forming an intact filter cake. The enhanced UF process simultaneously exploited the high water permeation flux of porous membrane and the high adsorption ability of PAC toward dye molecules. The influencing factors on the dye removal were investigated. The results indicated that with sufficient PAC incor-poration, the formation of intact PAC filtration cake led to nearly complete rejection for dye solution under opti-mized dye concentration and operation pressure, without large sacrificing the permeation flux of the filtration process. Typically, the dye rejection ratio increased from 43.6% for single UF without adsorption to nearly 100% for the en-hanced UF process, achieving long time continuous treatment with water permeation flux of 47 L·m 2·h 1. The pre-sent study demonstrated that adsorption enhanced UF may be a feasible method for the dye wastewater treatment.     

水热合成二硫化钼纳米片及在锂离子电池中的应用(英文)

Molybdenum disulfide nanoflakes were synthesized by a simple hydrothermal process using sodium molybdate and thiourea as reactants at a relatively low temperature. X-ray diffraction(XRD) and transmission elec-tron microscopy(TEM) indicate that the samples have the structure of 2H-MoS2 and the morphology of nanoflakes with the average thickness around 5-10 nm. The results of electrochemical properties indicate that the morphology and size of MoS2 particles have effects on their capacity when they are used as the anode for lithium ion battery. The as-prepared MoS2 samples have high reversible discharge capacity up to 994.6 mA·h·g-1 for the MoS2-1 elec-trode and 930.1 mA·h·g-1 for the MoS2-2 electrode and show excellent cycling performances. The MoS2-1 electrode has a better cycling stability than the MoS2-2 electrode due to their difference in the uniformity of the samples.     

用自热式高温好氧消化工艺预处理肺炎杆菌生物降解动力学研究(英文)

Biodegradation parameters and kinetic characteristics for pre-treating waste strains of Klebsiella pneu-moniae were studied in laboratory scale with an insulated reactor by an innovative technique,autothermal thermo-philic aerobic digestion(ATAD) . Based on an Arrhenius-type equation,an empirical model was developed to corre-late the removal of total suspended solid(TSS) with the initial TSS concentration,influent reaction temperature,aeration rate and stirring rate. The reaction temperatures of the ATAD system could be raised from the ambient temperatures of 25 °C to a maximum temperature of 65 °C. The exponentials for the initial TSS concentration,aeration rate and stirring rate were 1.579,-0.8175 and-0.6549,respectively,and the apparent activation energy was 6.8774 kJ·mol-1. The correlation coefficient for the pre-exponential factor was 0.9223. The TSS removal effi-ciency predicted by the model was validated with an actual test,showing a maximum relative deviation of 10.79%. The new model has a good practicability.     

皮胶原纤维负载钦对核工业废水中铀的去除(英文)

Effective recovery of UO2+2 from wastewater is essential for nuclear fuel industry and related industries.In this study,a novel adsorbent was prepared by loading titanium(Ti4+) onto collagen fiber(TICF),and its physical and chemical properties as well as adsorption to UO2+2 in nuclear fuel industrial wastewater were investigated.It is found that TICF can effectively recover UO2+2 from the wastewater with excellent adsorption capacity.The adsorption capacity is 0.62 mmol·g-1 at 303 K and pH 5.0 when the initial concentration of UO2+2 is 1.50 mmol·L-1.The adsorption isotherms can be described by the Langmuir equation and the adsorption capacity increases with temperature.The effect of co-existed F on the adsorption capacity for UO2+2 is significant,which can be eliminated by adding aluminum ions as complexing agent,while the other co-existed ions in the solutions,including HCO-3,Cl-,NO-3,Ca2+,Mg2+ and Cu2+,have little effect on the adsorption capacity for UO2+2.The saturated TICF after UO2+2 adsorption can be regenerated by using 0.2 mol·L-1 nitrate(HNO-3) as desorption agent,and the TICF can be reused at least three times.Thus the TICF is a new and effective adsorbent for the recovery of UO2+2 from the wastewater.     

硫酸铁改性颗粒活性氧化铝除氟的等温线研究

The adsorption equilibrium of a fluoride solution on 1-2 mm granular activated alumina modified by Fe2(SO4)3 solution was investigated. The experiments were conducted using a wide range of initial fluoride concentrations (0.5 to 180 mg•L1 at pH ~7.0) and an adsorbent dose of 1.0 g•L1. The application of Langmuir and Freundlich adsorption isotherm models (linear and nonlinear forms) generally showed that a single Langmuir or Freundlich equation cannot fit the entire concentration gap. Experimental data on low equilibrium concentrations (0.1 to 5.0 mg•L1) was in line with both Langmuir and Freundlich isotherm models, whereas that of high equilibrium concentrations (5.0 to 150 mg•L1) was more in line with the Freundlich isotherm model. A new Langmuir- Freundlich function was used for the entire concentration gap, as well as for low and high concentrations.     

25℃下Na+,K+,Mg2+//Cl-,NO-3-H2O五元体系液固相平衡

The solubilities of the quinary system Na + ,K + ,Mg 2+ //Cl ,NO 3 -H2O and its two quaternary subsystems, Na + ,K + ,Mg 2+ //NO 3 -H2O and K + ,Mg 2+ //Cl ,NO 3 -H2O,were studied by isothermal method at 25°C and their phase diagrams were plotted.In the equilibrium phase diagram of quaternary system Na + ,K + ,Mg 2+ //NO 3 -H2O, there are one invariant point,three univariant curves and three regions of crystallization with one salt:NaNO3, KNO3 and Mg(NO3)2·6H2O.In the equilibrium phase diagram of quaternary system K + ,Mg 2+ //Cl ,NO 3 -H2O,there are three invariant points,seven univariant curves and five regions of crystallization with one salt:KNO3,KCl, Mg(NO3)2·6H2O,MgCl2·6H2O and KCl·MgCl2·6H2O.In the equilibrium phase diagram of the quinary system Na + , K + ,Mg 2+ //Cl ,NO 3 -H2O,there are four invariant points,and seven regions of crystallization with one salt:NaCl, KCl,NaNO3,KCl·MgCl2·6H2O,KNO3,MgCl2·6H2O and Mg(NO3)2·6H2O.