Modern Chemical Engineering Research Articles

Strategies to construct homochiral metal–organic frameworks: ligands selection and practical techniques

The booming development of homochiral metal–organic frameworks (HMOFs) since the start of the 21st century has attracted considerable attention from the scientific community. With the features inherited from MOFs, HMOFs have great potential for application in gas storage, separation, sensing, catalysis, ferroelectric materials and nonlinear optics. Moreover, they show incomparable potential in enantioseparation and asymmetric catalysis, which are emergent technologies in modern chemical engineering. In this highlight, we summarize the classical ways to construct HMOFs based on the selection of ligands, as well as the practical techniques utilized. Moreover, the merits and demerits of each method are discussed along with the predictability of homochirality.

Grand Challenges and Chemical Engineering Curriculum – Developments at TU Dortmund University

Chemical processing industry is progressively focusing their research activities and product placements in the areas of Grand Challenges (or Global Megatrends) such as mobility, energy, communication, or health care and food. Innovation in all these fields requires solving high complex problems, rapid product development as well as dealing with international competition. These factors should also be reflected in modern chemical and biochemical engineering curricula. At TU Dortmund University, chemical and biochemical engineering education has a long tradition in combining fundamental knowledge in natural science with engineering skills. Hence, the introductory course on chemical engineering already presents the subject in view of the aforementioned global challenges. Fundamentals in chemical engineering incorporating and related subjects, problem-based learning as well as design skills and problem-solving techniques are trained throughout later courses. Lectures, tutorials, and practical work are accompanied by a plant design project, placed at the end of the Bachelor curriculum. Here a group of 8 to 10 students develop a complete production plant. Students are often directly involved with research projects during the last phase of their education, i.e. Bachelor or Master thesis. With the final presentation and defence of their work, the students are well prepared for their industrial experience.

Computer-aided modelling template: Concept and application

Modelling is an important enabling technology in modern chemical engineering applications. A template-based approach is presented in this work to facilitate the construction and documentation of the models and enable their maintenance for reuse in a wider application range. Based on a model decomposition technique which identifies generic steps and workflow involved, the computer-aided template concept has been developed. This concept is implemented as a software tool, which provides a user-friendly interface for following the workflow steps and guidance through the steps providing additional information and comments on model construction, storage and future use/reuse. The application of the tool is highlighted with a multi-scale modelling case study involving a catalytic membrane fixed bed reactor and a two-phase system for oxidation of unsaturated acid with hydrogen peroxide. Both case studies reflect different aspects of template creation and use with respect to model development.

探索介尺度科学: 从新角度审视老问题

This paper summarizes the background and research focus of Mechanism and manipulation of mesoscales in multi-phase reaction processes, a major research program under the National Natural Science Foundation of China and its impact on chemical engineering and mesoscience. It argues that the material or interface structure between molecule/atom and bulk material and the heterogeneous structure between particle (droplet or bubble) and unit operation apparatus are bottlenecks in realizing quantitative design, scale-up, optimization and control of chemical processes. These two mesoscale structures and their cross-level linkage are the core challenges of modern chemical engineering science, solution of which will significantly advance chemical engineering and related disciplines to transmit from experience to the state of quantification, thus contributing to the emerging development of interdisciplinary science—Mesoscience.

Process systems engineering: From Solvay to modern bio- and nanotechnology.: A history of development, successes and prospects for the future

The term Process Systems Engineering (PSE) is relatively recent. It was coined about 50 years ago at the outset of the modern era of computer-aided engineering. However, the engineering of processing systems is almost as old as the beginning of the chemical industry, around the first half of the 19th century. Initially, the practice of PSE was qualitative and informal, but as time went on it was formalized in progressively increasing degrees. Today, it is solidly founded on engineering sciences and an array of systems-theoretical methodologies and computer-aided tools. This paper is not a review of the theoretical and methodological contributions by various researchers in the area of PSE. Its primary objective is to provide an overview of the history of PSE, i.e. its origin and evolution; a brief illustration of its tremendous impact in the development of modern chemical industry; its state at the turn of the 21st century; and an outline of the role it can play in addressing the societal problems that we face today such as; securing sustainable production of energy, chemicals and materials for the human wellbeing, alternative energy sources, and improving the quality of life and of our living environment. PSE has expanded significantly beyond its original scope, the continuous and batch chemical processes and their associated process engineering problems. Today, PSE activities encompass the creative design, operation, and control of: biological systems (prokaryotic and eukaryotic cells); complex networks of chemical reactions; free or guided self-assembly processes; micro- and nano-scale processes; and systems that integrate engineered processes with processes driven by humans, legal and regulatory institutions. Through its emphasis on synthesis problems, PSE provides the dialectic complement to the analytical bent of chemical engineering science, thus establishing the healthy tension between synthesis and analysis, the foundation of any thriving discipline. As a consequence, throughout this paper PSE emerges as the foundational underpinning of modern chemical engineering; the one that ensures the discipline's cohesiveness in the years to come.

Charge Carrier Transfer: A Neglected Process in Chemical Engineering

This paper presents the discussion that charge carrier transfer should be treated by modern chemical engineering on equal terms with other transfer processes such as mass, heat, and momentum transfer. In an age when chemical engineering is entering the field of electronics, electrostatics, and electrochemistry, more and more often involving examination down to the molecular level, it is impossible to describe much phenomena without taking into consideration the charge carrier transfer. The discussion, the main goal of which is to familiarize chemical engineers with the fundamentals of charge transfer processes, is focused on covalent amorphous materials that are particularly interesting for advanced technologies. The paper presents a review of the generation mechanisms (band-to-band generation, Poole−Frenkel mechanism, charge carrier injection from contacts, photogeneration) and transport mechanisms (band transport, hopping transport) governing the charge carrier transfer on the molecular level. The probl...

The rise and realization of molecular chemical engineering

Modern chemical engineering involves the integration of physical and chemical phenomena over length scales ranging from the atomic/molecular to the macroscopic. The ability to delve into the molecular world and to learn how to engineer it has opened broad sectors of new technology. How has chemical engineering reached this point? How is chemical engineering taking advantage of this position? How will chemical engineering move forward based on its ability to engineer at the molecular/atomic length scale? In this article, I will provide my biased answers to these questions. Since I will provide my perspective on these issues, I begin by outlining my career in chemical engineering so that my responses can be placed in the context of that portion of chemical engineering history.

Among the trends for a modern chemical engineering, the third paradigm: The time and length multiscale approach as an efficient tool for process intensification and product design and engineering

To respond to the changing needs of the chemical and related industries in order both to meet today's economy demands and to remain competitive in global trade, a modern chemical engineering is vital to satisfy both the market requirements for specific nano and microscale end-use properties of products, and the social and environmental constraints of industrial meso and macroscale processes. Thus an integrated system approach of complex multidisciplinary, non-linear, non-equilibrium processes and phenomena occurring on different length and time scales of the supply chain is required. That is, a good understanding of how phenomena at a smaller length-scale relates to properties and behaviour at a longer length-scale is necessary (from the molecular-scale to the production-scales). This has been defined as the triplet “molecular Processes-Product-Process (3PE)” integrated multiscale approach of chemical engineering. Indeed a modern chemical engineering can be summarized by four main objectives: (1) Increase productivity and selectivity through intensification of intelligent operations and a multiscale approach to processes control: nano and micro-tailoring of materials with controlled structure. (2) Design novel equipment based on scientific principles and new production methods: process intensification using multifunctional reactors and micro-engineering for micro structured equipment. (3) Manufacturing end-use properties to synthesize structured products, combining several functions required by the customer with a special emphasis on complex fluids and solid technology, necessating molecular modeling, polymorph prediction and sensor development. (4) Implement multiscale application of computational chemical engineering modeling and simulation to real-life situations from the molecular-scale to the production-scale, e.g., in order to understand how phenomena at a smaller length-scale relate to properties and behaviour at a longer length-scale. The presentation will emphasize the 3PE multiscale approach of chemical engineering for investigations in the previous objectives and on its success due to the today's considerable progress in the use of scientific instrumentation, in modeling, simulation and computer-aided tools, and in the systematic design methods.

Structure, Energy, Synergy, Time—The Fundamentals of Process Intensification

Process intensification (PI) is commonly seen as one of the most promising development paths for the chemical process industry and one of the most important progress areas for modern chemical engineering. Often illustrated with spectacular examples, process intensification struggles, however, with its definition and interpretation. Instead of narrowing the scientific discussion down to finding a commonly accepted definition of PI, it is more important to determine its position within chemical engineering and to identify its fundamentals. Accordingly, the paper presents a fundamental vision on process intensification. The vision encompasses four approaches in spatial, thermodynamic, functional, and temporal domains, which are used to realize four generic principles of PI. The approaches refer to all scales existing in chemical processes, from molecular to meso- and macroscale, and are illustrated with relevant examples with special attention given to the molecular scale.

Modern Chemical Engineering in the Framework of Globalization, Sustainability, and Technical Innovation

Reporting on areas in chemical engineering including properties of materials, separations, reaction engineering, and the analysis, design, and control of chemical and physical processes. Areas in applied chemistry include organic and inorganic synthesis, polymer modification, structure determinations, degradation studies, and reaction mechanisms.

Density functional theory for chemical engineering: From capillarity to soft materials

AbstractUnderstanding the microscopic structure and macroscopic properties of condensed matter from a molecular perspective is important for both traditional and modern chemical engineering. A cornerstone of such understanding is provided by statistical mechanics, which bridges the gap between molecular events and the structural and physiochemical properties of macro‐ and mesoscopic systems. With ever‐increasing computer power, molecular simulations and ab initio quantum mechanics are promising to provide a nearly exact route to accomplishing the full potential of statistical mechanics. However, in light of their versatility for solving problems involving multiple length and timescales that are yet unreachable by direct simulations, phenomenological and semiempirical methods remain relevant for chemical engineering applications in the foreseeable future. Classical density functional theory offers a compromise: on the one hand, it is able to retain the theoretical rigor of statistical mechanics and, on the other hand, similar to a phenomenological method, it demands only modest computational cost for modeling the properties of uniform and inhomogeneous systems. Recent advances are summarized of classical density functional theory with emphasis on applications to quantitative modeling of the phase and interfacial behavior of condensed fluids and soft materials, including colloids, polymer solutions, nanocomposites, liquid crystals, and biological systems. Attention is also given to some potential applications of density functional theory to material fabrications and biomolecular engineering. © 2005 American Institute of Chemical Engineers AIChE J, 2006

Biomolecular engineering at interfaces

A broad review of technologically focused work concerning biomolecules at interfaces is presented. The emphasis is on developments in interfacial biomolecular engineering that may have a practical impact in bioanalysis, tissue engineering, emulsion processing or bioseparations. We also review methods for fabrication in an attempt to draw out those approaches that may be useful for product manufacture, and briefly review methods for analysing the resulting interfacial nanostructures. From this review we conclude that the generation of knowledge and innovation at the nanoscale far exceeds our ability to translate this innovation into practical outcomes addressing a market need, and that significant technological challenges exist. A particular challenge in this translation is to understand how the structural properties of biomolecules control the assembled architecture, which in turn defines product performance, and how this relationship is affected by the chosen manufacturing route. This “structure-architecture-process-performance (SAPP)” interaction problem is the familiar laboratory scale-up challenge in disguise. A further challenge will be to interpret biomolecular self- and directed-assembly reactions using tools of chemical reaction engineering, enabling rigorous manufacturing optimization of self-assembly laboratory techniques. We conclude that many of the technological problems facing this field are addressable using tools of modern chemical and biomolecular engineering, in conjunction with knowledge and skills from the underpinning sciences.

Multi-Scale Problems in the Quantitative Characterization of Complex Catalytic Materials

Different paradigms of multi-scale analysis and modeling in modern chemical engineering are described. First, the sequential (hierarchical) multi-scale mathematical modeling, which is based on the hidden assumption that the model on one level is independent of the model on the previous level; second, the multi-scale approach to a multiobjective task, in which experimental data on the different levels is obtained simultaneously, and the mathematical models are built up simultaneously as well. A new approach, the 'multi-scale characterization approach' is then proposed; it is a modification of the 'interrogative kinetics' approach recently developed on the basis of the TAP (Temporal Analysis of Products)-experiment technique. The essential features of this approach are the use of well-defined diffusion as a measuring stick, the provision of non-steady state kinetic information, state-defining and state-altering experiments, minimal gradients of concentration for non-steady-state active materials, a special procedure to distinguish the non-steady-state activity characteristic from the transport characteristic (Y-procedure), the Rate-Reactivity Model as a standard form of the representation of the chemical activity of solid material. The corresponding models are mostly partial differential equations to the analysis of which computer algebra methods have been applied. This approach is related to heterogenous reactions, especially selective oxidation catalytic reactions.

CAPE in der Praxis – Möglichkeiten und Grenzen aus Nutzersicht

CAPE (Computer Aided Process Engineering) tools comprise computer based tools and methods for the design of chemical processes - the use of which is indispensable in modern chemical engineering. This paper discusses the degree to which CAPE is already applied and whether limitations exist. Within BASF, the CAPE framework is provided by the ProcessNet, which integrates numerous simulation and design tools. The engineer relies alternatively on inhouse or commercial software. The advantage of CAPE in terms of efficiency depends not only on complex programs, but also to a large extent on the multiple use of intermediate data and program modules. The ProcessNet also features a hierarchical file structure to support the engineer's desktop management. The CAPE environment is being continuously improved. The main constraints on CAPE today are, for example, the missing link between fluid and solid applications, a deficit in data management and the poor state of development of advanced or special programs. The progress of research in this area is followed with great interest.

CAPE in process design — Potential and limitations

CAPE tools comprise computer based tools and methods for the design of chemical processes — the use of which is indispensable in modern chemical engineering. This paper discusses the degree to which CAPE is already applied and whether limitations exists. Within BASF, the CAPE framework is provided by the “ProcessNet”, which integrates numerous simulation and design tools. The engineer relies alternatively on in house or commercial software. The advantage of CAPE in terms of efficiency depends not only on complex programs, but also to a large extent on the multiple use of intermediate data and program modules. The ProcessNet also features a hierarchical file structure to support the engineer's desktop management. The CAPE environment is being continuously improved. The main constraints on CAPE today are are for example the missing link between fluid and solid applications, a deficit in data management and the poor state of development of advanced or special programs. the progress of research in this area is followed with great interest.

Combined processes in multicomponent fluid systems: Simulation and design

Combined processes consisting of chemical reaction and mass transfer are widely used in modern chemical engineering practice. These processes are mostly of a multicomponent nature which generate a need for matrix theoretical description. The governing differential equations are coupled through both diffusional and chemical interactions of components. In a similar way, the appropriate boundary conditions at the interface are coupled because of conjugation of the contacting multicomponent fluid phases.In this paper a calculation method combining analytical and numerical technique is presented for solving various mathematical models of this sort. The method makes it possible to determine local concentrations of components and temperature in multicomponent systems and, based on these data, to obtain all the relevant information about the process considered. Various flow and physico-chemical conditions are treated, mathematical models, calculation methods and relevant computer programs are developed and examples of process design are demonstrated.

Individual co-citation clusters as nuclei of complete and dynamic informetric models of scientific and technological areas

This paper describes the construction of improved informetric models of individual scientific and technological areas on the basis of individual co-citation clusters. The developed methodology of replenishment of research front with accidentally absent papers describes more completely the model. The simple method of cluster “dynamisation” is proposed for the study of evolution of a research area. The transition under consideration from co-citation clusters to lexical maps of papers and patents allows to monitor the relationship between R and D in a given technological area. Pressure-swing adsorption (PSA) as modern chemical engineering, is given as an example.

Calculation of Extraction Columns for Lubricating Oil Refining

Modern chemical engineering work requires all the transport phenomena to be known which accompany the physical or chemical changes that occur in operational units. A few years ago, studies were started which were aimed at finding a method that would enable the modelling of the operational units, procedures and apparatus used in the mineral oil and the petrochemical industry. This work was based on the known fundamentals of theoretical reactor techniques.

Modern chemical engineering technology and methods for its further development

Modern chemical engineering technology and methods for its further development

Modern chemical engineering. Volume 1, physical operations (Acrivos, Andreas, ed.)

Modern chemical engineering. Volume 1, physical operations (Acrivos, Andreas, ed.)