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Design and optimization of reactive distillation: a review

《化学科学与工程前沿（英文）》 2022年第16卷第6期页码 799-818 doi: 10.1007/s11705-021-2128-9

摘要： Reactive distillation process, a representative process intensification technology, has been widely applied in the chemical industry. However, due to the strong interaction between reaction and separation, the extension of reactive distillation technology is restricted by the difficulties in process analysis and design. To overcome this problem, the design and optimization of reactive distillation have been widely studied and illustrated for plenty of reactive mixtures over the past three decades. These design and optimization methods of the reactive distillation process are classified into three categories: graphical, optimization-based, and evolutionary/heuristic methods. The primary objective of this article is to provide an up-to-date review of the existing design and optimization methods. Desired and output information, advantages and limitations of each method are stated, the modification and development for original methodologies are also reviewed. Perspectives on future research on the design and optimization of reactive distillation method are proposed for further research.

关键词： reactive distillation process intensification design method reactive phase diagram optimization algorithm

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Calculation on phase diagrams of polyetherimide/

Ming TAN,Gaohong HE,Yan DAI,Rujie WANG,Wenhua SHI

《化学科学与工程前沿（英文）》 2014年第8卷第3期页码 312-319 doi: 10.1007/s11705-014-1434-x

摘要： The ternary phase diagrams of polyetherimide (PEI)/ , -dimethylacetamide (DMAc) with H O and BuOH as non-solvent were simulated using solubility parameter and Flory-Huggins theory. The phase diagrams show that 5.5% H O/BuOH system containing 5% BuOH and 0.5% H O, or 6.5% H O/BuOH system containing 6.2% BuOH and 0.3% H O is required to induce liquid-liquid demixing for 20 wt-% PEI/DMAc casting solution. Therefore, BuOH can enhance the phase separation of the PEI casting solution and hereby induce higher porosity of the membrane, and the diffusion of BuOH into the water coagulation bath causes larger pore size easily compared with DMAc. Our predictions that the membrane pure water flux first increases then decreases, and the rejection ratio of bovine serum albumin decreases with the increasing concentration of BuOH were validated by the experiments using the prepared membranes.

关键词： phase diagram solubility parameter interaction parameter ultrafiltration Flory-Huggins theory

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组合材料芯片的个体化微区合成与表征 Article

项晓东,王刚,张晓琨,向勇,汪洪

《工程（英文）》 2015年第1卷第2期页码 225-233 doi: 10.15302/J-ENG-2015041

摘要：

用传统实验方法绘制材料相图，需要分别研究各个成分在一系列温度下的成相情况，这通常要汇集多个研究小组多年努力的成果。以高通量制备与表征为特征的组合材料芯片技术能够在一个覆盖完整成分分布的材料样品库上，测定某一温度下二元或三元材料体系的相图，显著提升了研究效率。但要完成整个温度区间的材料相图，仍需对多个材料样品库在一系列不同的温度下进行热处理。本文提出了一种“单芯片方法”，即通过渐进的能量脉冲将组合材料芯片中某一微区独立地自低向高加热至不同温度，同时原位实时地监测这一微区在温度变化过程中的物相演化，从而获得该微区成分在完整温度区间内的物相信息。对组合材料芯片上各个微区分别独立地逐一重复该过程，就可以在一个组合材料芯片上通过一次实验构建出完整的二元或三元相图。我们采用“单芯片方法”测定了Ge-Sb-Te 三元合金体系非晶相与结晶相的相界，验证了这种方法的可行性。

关键词：组合材料芯片，相图，微区合成，原位表征，相边界测定

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Liquid metal material genome: Initiation of a new research track towards discovery of advanced energy materials

Lei WANG, Jing LIU

《能源前沿（英文）》 2013年第7卷第3期页码 317-332 doi: 10.1007/s11708-013-0271-9

摘要： As the basis of modern industry, the roles materials play are becoming increasingly vital in this day and age. With many superior physical properties over conventional fluids, the low melting point liquid metal material, especially room-temperature liquid metal, is recently found to be uniquely useful in a wide variety of emerging areas from energy, electronics to medical sciences. However, with the coming enormous utilization of such materials, serious issues also arise which urgently need to be addressed. A biggest concern to impede the large scale application of room-temperature liquid metal technologies is that there is currently a strong shortage of the materials and species available to meet the tough requirements such as cost, melting point, electrical and thermal conductivity, etc. Inspired by the Material Genome Initiative as issued in 2011 by the United States of America, a more specific and focused project initiative was proposed in this paper—the liquid metal material genome aimed to discover advanced new functional alloys with low melting point so as to fulfill various increasing needs. The basic schemes and road map for this new research program, which is expected to have a worldwide significance, were outlined. The theoretical strategies and experimental methods in the research and development of liquid metal material genome were introduced. Particularly, the calculation of phase diagram (CALPHAD) approach as a highly effective way for material design was discussed. Further, the first-principles (FP) calculation was suggested to combine with the statistical thermodynamics to calculate the thermodynamic functions so as to enrich the CALPHAD database of liquid metals. When the experimental data are too scarce to perform a regular treatment, the combination of FP calculation, cluster variation method (CVM) or molecular dynamics (MD), and CALPHAD, referred to as the mixed FP-CVM-CALPHAD method can be a promising way to solve the problem. Except for the theoretical strategies, several parallel processing experimental methods were also analyzed, which can help improve the efficiency of finding new liquid metal materials and reducing the cost. The liquid metal material genome proposal as initiated in this paper will accelerate the process of finding and utilization of new functional materials.

关键词： liquid metal material genome energy material material discovery advanced material room-temperature liquid alloy thermodynamics phase diagram

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DyFe₁₁Ti磁结构及其自旋重取向的中子衍射研究 Article

Olivier Isnard, Eder J. Kinast

《工程（英文）》 2020年第6卷第2期页码 153-157 doi: 10.1016/j.eng.2019.11.009

摘要：

本文报道了通过中子粉末衍射探测DyFe₁₁Ti的磁结构及其热演化规律。使用了变温中子衍射技术来测量磁矩及其取向的温度依赖性。Dy和Fe磁矩以反向平行的方式形成亚铁磁性耦合，其2 K时的易磁化方向是基面(a, b)内的[110]轴。随着温度的升高，该磁结构先后经历了两次自旋重取向现象。低温下，Dy磁矩较大，达到9.7μ_B，而在200 K时磁矩迅速下降到7.5μ_B。在Fe 8i位置观察到了最大的Fe磁矩。尽管磁结构发生了很大的变化，但在研究的温度范围内ThMn₁₂型晶体结构一直保持不变。在第一阶段的自旋重取向温度（T_SR1）时，观察到了易磁化轴的急剧倾斜；易磁化轴与晶体c轴之间的夹角从2 K的90°减小到200 K时的约20°（其中c轴是200 K以上的易磁化轴）；同时Dy和Fe磁矩保持反向平行耦合。

关键词：中子衍射，磁相图，晶体结构

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Development of dimensionless P-I diagram for curved SCS sandwich shell subjected to uniformly distributed

Yonghui WANG, Ximei ZHAI

《结构与土木工程前沿（英文）》 2019年第13卷第6期页码 1432-1445 doi: 10.1007/s11709-019-0566-y

摘要： The curved steel-concrete-steel (SCS) sandwich shell was recently proposed to resist blast loading and it showed better blast resistant performance as compared to flat SCS sandwich shell via developing compressive force along the shell. In this paper, a dimensionless Pressure-Impulse (P-I) diagram was constructed as a convenient tool to predict the damage level of curved SCS sandwich shell subjected to uniformly distributed blast loading. The curved SCS sandwich shell was equivalent to a single-degree-of-freedom (SDOF) system and the equation of motion was established by employing the Lagrange’s equation. To construct the dimensionless P-I diagram, the energy balance method was utilized to yield the pressure and impulse asymptotes and the responses in the dynamic response regime were obtained via employing the SDOF method. Then, the finite element method was employed to validate the developed dimensionless P-I diagram. Finally, the procedures of using the constructed dimensionless P-I diagram to quickly conduct the blast resistant design of curved SCS sandwich shell were presented.

关键词： blast loading curved steel-concrete-steel sandwich shell Pressure-Impulse diagram single-degree-of-freedom method finite element analysis

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纳米水滴柴油节能型微乳剂的研究和开发

王宏莹,李干佐,郑利强,李辉, 朱长德,宋景泉

《中国工程科学》 2009年第11卷第4期页码 21-25

摘要：

应用有自主权的天然羧酸盐及其改性产品为主要表面活性剂，通过表面活性剂相互作用参数βm测定，确定复配的非离子表面活性剂。然后测定复配表面活性剂∕水∕柴油拟三元相图。从中得到3种廉价高效的－10＃柴油微乳剂，其中包括少量的燃烧促进剂、十六烷值改进剂和消烟剂。经台架试验，平均节油率为20 %，NOx排放量下降20 %，每吨乳化柴油节省500元左右。

关键词：天然羧酸盐拟三元相图 -10#柴油微乳剂

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完全信息价值的影响图求解法及其应用

刘艳琼,陈英武

《中国工程科学》 2006年第8卷第8期页码 45-49

摘要：

指出了翻转决策树法求解完全信息价值时可能存在问题的根本原因，提出完全信息价值在影响图中的本质表现为信息弧，并对Howard正则型影响图定义进行修正，进而系统分析了两种不同情形下基于影响图求解完全信息价值的思路。最后举例说明。

关键词：完全信息价值影响图 Howard正则型

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Urban constructed wetlands: Assessing ecosystem services and disservices for safe, resilient, and sustainable cities

《工程管理前沿（英文）》页码 582-596 doi: 10.1007/s42524-023-0268-y

摘要： Climate change and rapid urbanization are pressing environmental and social concerns, with approximately 56% of the global population living in urban areas. This number is expected to rise to 68% by 2050, leading to the expansion of cities and encroachment upon natural areas, including wetlands, causing their degradation and fragmentation. To mitigate these challenges, green and blue infrastructures (GBIs), such as constructed wetlands, have been proposed to emulate and replace the functions of natural wetlands. This study evaluates the potential of eight constructed wetlands near Beijing, China, focusing on their ecosystem services (ESs), cost savings related to human health, growing/maintenance expenses, and disservices using an emergy-based assessment procedure. The results indicate that all constructed wetlands effectively purify wastewater, reducing nutrient concentrations (e.g., total nitrogen, total phosphorus, and total suspended solids). Among the studied wetlands, the integrated vertical subsurface flow constructed wetland (CW-4) demonstrates the highest wastewater purification capability (1.63E+14 sej/m²/yr) compared to other types (6.78E+13 and 2.08E+13 sej/m²/yr). Additionally, constructed wetlands contribute to flood mitigation, groundwater recharge, wildlife habitat protection, and carbon sequestration, resembling the functions of natural wetlands. However, the implementation of constructed wetlands in cities is not without challenges, including greenhouse gas emissions, green waste management, mosquito issues, and disturbances in the surrounding urban areas, negatively impacting residents. The ternary phase diagram reveals that all constructed wetlands provide more benefits than costs and impacts. CW-4 shows the highest benefit‒cost ratio, reaching 50%, while free water surface constructed wetland (CW-3) exhibits the lowest benefits (approximately 38%), higher impacts (approximately 25%), and lower costs (approximately 37%) compared to other wetlands. The study advocates the use of an emergy approach as a reliable method to assess the quality of constructed wetlands, providing valuable insights for policymakers in selecting suitable constructed wetlands for effective urban ecological management.

关键词： constructed wetland emergy ecosystem services disservices ternary diagram

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Study on wave rotor refrigerators

Yuqiang DAI, Dapeng HU, Meixia DING

《化学科学与工程前沿（英文）》 2009年第3卷第1期页码 83-87 doi: 10.1007/s11705-009-0075-y

摘要： As a novel generation of a rotational gas wave machine, the wave rotor refrigerator (WRR) is an unsteady flow device used for refrigeration, in whose passages pressured streams directly contact and exchange energy due to the movement of pressure waves. In this paper, the working mechanism and refrigeration principle are investigated based on the one-dimensional unsteady flow theory. A basic limitation on main structural parameters and operating parameters is deduced and the wave diagram of WRR to guide designing is sketched. The main influential factors are studied through an experiment. In the DUT Gas Wave Refrigeration Studying and Development Center (GWRSDC) lab, the isentropic efficiency can now reach about 65%. The results show that the WRR is a feasible and promising technology in pressured gas refrigeration cases.

关键词： wave rotor refrigeration unsteady flow theory wave diagram

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Microfluidic production of liposomes through liquid–liquid phase separation in ternary droplets

《化学科学与工程前沿（英文）》 2022年第16卷第6期页码 1017-1022 doi: 10.1007/s11705-021-2118-y

摘要： Liposomes, the self-assembled phospholipid vesicles, have been extensively used in various fields such as artificial cells, drug delivery systems, biosensors and cosmetics. However, current microfluidic routes to liposomes mostly rely on water-in-oil-in-water double emulsion droplets as templates, and require complex fabrication of microfluidic devices, and tedious manipulation of multiphase fluids. Here we present a simple microfluidic approach to preparing monodisperse liposomes from oil-in-water droplets. For demonstration, we used butyl acetate-water-ethanol ternary mixtures as inner phase and an aqueous solution of surfactants as outer phase to make oil-in-water droplets, which can evolve into water-in-oil-in-water double emulsion droplets by liquid–liquid phase separation of ternary mixtures. Subsequently, the resultant water-in-oil-in-water droplets underwent a dewetting transition to form separated monodisperse liposomes and residual oil droplets, with the assistance of surfactants. The method is simple, does not require complex microfluidic devices and tedious manipulation, and provides a new platform for controllable preparation of liposomes.

关键词： microfluidics liposomes ternary droplets phase separation

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Advances and perspectives in catalysts for liquid-phase oxidation of cyclohexane

Hui LI, Yuanbin SHE, Tao WANG

《化学科学与工程前沿（英文）》 2012年第6卷第3期页码 356-368 doi: 10.1007/s11705-012-0903-3

摘要： The latest progress and developments in catalysts for the oxidation of cyclohexane are reviewed. Catalytic systems for the oxidation of cyclohexane including metal supported, metal oxides, molecular sieves, metal substituted polyoxometalates, photocatalysts, organocatalysts, Gif systems, metal-organic catalysts and metalloporphyrins are discussed with a particular emphasis on metalloporphyrin catalytic systems. The advantages and disadvantages of these methods are summarized and analyzed. Finally, the development trends in the oxidation technology of cyclohexane are examined.

关键词： cyclohexane liquid-phase oxidation catalysis

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Simulation of heterogeneous two-phase media using random fields and level sets

George STEFANOU

《结构与土木工程前沿（英文）》 2015年第9卷第2期页码 114-120 doi: 10.1007/s11709-014-0267-5

摘要： The accurate and efficient simulation of random heterogeneous media is important in the framework of modeling and design of complex materials across multiple length scales. It is usually assumed that the morphology of a random microstructure can be described as a non-Gaussian random field that is completely defined by its multivariate distribution. A particular kind of non-Gaussian random fields with great practical importance is that of translation fields resulting from a simple memory-less transformation of an underlying Gaussian field with known second-order statistics. This paper provides a critical examination of existing random field models of heterogeneous two-phase media with emphasis on level-cut random fields which are a special case of translation fields. The case of random level sets, often used to represent the geometry of physical systems, is also examined. Two numerical examples are provided to illustrate the basic features of the different approaches.

关键词： microstructure random fields level sets shape recovery two-phase media

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Phase transition regulation and caloric effect

《能源前沿（英文）》 2023年第17卷第4期页码 463-477 doi: 10.1007/s11708-023-0860-1

摘要： Solid state refrigeration based on caloric effect is regarded as a potential candidate for replacing vapor-compression refrigeration. Numerous methods have been proposed to optimize the refrigeration properties of caloric materials, of which single field tuning as a relatively simple way has been systemically studied. However, single field tuning with few tunable parameters usually obtains an excellent performance in one specific aspect at the cost of worsening the performance in other aspects, like attaining a large caloric effect with narrowing the transition temperature range and introducing hysteresis. Because of the shortcomings of the caloric effect driven by a single field, multifield tuning on multicaloric materials that have a coupling between different ferro-orders came into view. This review mainly focuses on recent studies that apply this method to improve the cooling performance of materials, consisting of enlarging caloric effects, reducing hysteresis losses, adjusting transition temperatures, and widening transition temperature spans, which indicate that further progress can be made in the application of this method. Furthermore, research on the sign of lattice and spin contributions to the magnetocaloric effect found new phonon evolution mechanisms, calling for more attention on multicaloric effects. Other progress including improving cyclability of FeRh alloys by introducing second phases and realizing a large reversible barocaloric effect by hybridizing carbon chains and inorganic groups is described in brief.

关键词： phase transition regulation caloric effect solid state refrigeration

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Effect of graphene and its derivatives on thermo-mechanical properties of phase change materials and

《能源前沿（英文）》 2022年第16卷第2期页码 150-186 doi: 10.1007/s11708-021-0795-3

摘要： Phase change materials (PCMs) play a leading role in overcoming the growing need of advanced thermal management for the storage and release of thermal energy which is to be used for different solar applications. However, the effectiveness of PCMs is greatly affected by their poor thermal conductivity. Therefore, in the present review the progress made in deploying the graphene (Gr) in PCMs in the last decade for providing the solution to the aforementioned inadequacy is presented and discussed in detail. Gr and its derivatives ((Gr oxide (GO), Gr aerogel (GA) and Gr nanoplatelets (GNPs)) based PCMs can improve the thermal conductivity and shape stability, which may be attributed to the extra ordinary thermo-physical properties of Gr. Moreover, it is expected from this review that the advantages and disadvantages of using Gr nanoparticles provide a deep insight and help the researchers in finding out the exact basic properties and finally the applications of Gr can be enhanced.

关键词： phase change materials (PCMs) graphene thermal conductivity characterization