A framework is introduced for the systematic development of preparative chromatographic processes. It is intended for the optimal design of conventional and advanced concepts that exploit strategies, such as recycling, side streams, bypasses, using single or multiple columns, and combinations thereof. The Python-based platform simplifies the implementation of new processes and design problems by decoupling design tasks into individual modules for modelling, simulation, assertion of cyclic stationarity, product fractionation, and optimization. Interfaces to external libraries provide flexibility regarding the choice of column model, solver, and optimizer. The current implementation, named CADET-Process, uses the software CADET for solving the model equations. The structure of the framework is discussed and its application for optimal design of existing and identification of new chromatographic operating concepts is demonstrated by case studies.

Anti-solvent crystallization is frequently applied in pharmaceutical processes for the separation and purification of intermediate compounds and active ingredients. The selection of optimal solvent types is important to improve the economic performance and sustainability of the process, but is challenged by the discrete nature and large number of possible solvent combinations and the inherent relations between solvent selection and optimal process design. A computational framework is presented for the simultaneous solvent selection and optimization for a continuous process involving crystallization and distillation for recycling of the anti-solvent. The method is based on the perturbed-chain statistical associated fluid theory (PC-SAFT) equation of state to predict relevant thermodynamic properties of mixtures within the process. Alternative process configurations were represented by a superstructure. Due to the high nonlinearity of the thermodynamic models and rigorous models for dist... [more]

Semicontinuous distillation is a new separation technology for distilling multicomponent mixtures. This process was designed using design methodologies with heuristic components that evolved over twenty years. However, the fundamental philosophy of these design methodologies, which involves guessing, checking and then using a black-box optimization procedure to find the values of the design variables to meet some performance criteria, has not changed. Mainly, to address the problem of having a heuristic simulation termination criterion in the black-box optimization phase, the single shooting method for semicontinuous distillation design was proposed in this study. We envision that this is a first step in the transformation of the semicontinuous distillation design process for obtaining optimal designs. We demonstrate the application of this method using two case studies, which involve the separation of hexane, heptane and octane.

Models involving decision variables in both discrete and continuous domain spaces are prevalent in process design. Generalized Disjunctive Programming (GDP) has emerged as a modeling framework to explicitly represent the relationship between algebraic descriptions and the logical structure of a design problem. However, fewer formulation examples exist for GDP compared to the traditional Mixed-Integer Nonlinear Programming (MINLP) modeling approach. In this paper, we propose the use of GDP as a modeling tool to organize model variants that arise due to characterization of different sections of an end-to-end process at different detail levels. We present an illustrative case study to demonstrate GDP usage for the generation of model variants catered to process synthesis integrated with purchasing and sales decisions in a techno-economic analysis. We also show how this GDP model can be used as part of a hierarchical decomposition scheme. These examples demonstrate how GDP can serve as a u... [more]

This editorial provides a brief overview of the Special Issue “Modeling and Simulation of Energy Systems.” This Special Issue contains 21 research articles describing some of the latest advances in energy systems engineering that use modeling and simulation as a key part of the problem-solving methodology. Although the specific computer tools and software chosen for the job are quite variable, the overall objectives are the same—mathematical models of energy systems are used to describe real phenomena and answer important questions that, due to the hugeness or complexity of the systems of interest, cannot be answered experimentally on the lab bench. The topics explored relate to the conceptual process design of new energy systems and energy networks, the design and operation of controllers for improved energy systems performance or safety, and finding optimal operating strategies for complex systems given highly variable and dynamic environments. Application areas include electric powe... [more]

As a founder of the Process Systems Engineering (PSE) discipline, Professor Roger W.H. Sargent had set ambitious goals for a systematic new generation of a process design paradigm based on optimization techniques with the consideration of future uncertainties and operational decisions. In this paper, we present a historical perspective on the milestones in model-based design optimization techniques and the developed tools to solve the resulting complex problems. We examine the progress spanning more than five decades, from the early flexibility analysis and optimal process design under uncertainty to more recent developments on the simultaneous consideration of process design, scheduling, and control. This formidable target towards the grand unification poses unique challenges due to multiple time scales and conflicting objectives. Here, we review the recent progress and propose future research directions.

In biopharmaceutical manufacturing, a new single-use technology using disposable equipment is available for reducing the work of change-over operations compared to conventional multi-use technology that use stainless steel equipment. The choice of equipment technologies has been researched and evaluation models have been developed, however, software that can extend model exposure to reach industrial users is yet to be developed. In this work, we develop and demonstrate a prototype of an online decision-support tool for the multi-objective evaluation of equipment technologies in sterile filling of biopharmaceutical manufacturing processes. Multi-objective evaluation models of equipment technologies and equipment technology alternative generation algorithms are implemented in the tool to support users in choosing their preferred technology according to their input of specific production scenarios. The use of the tool for analysis and decision-support was demonstrated using four productio... [more]

Process systems engineering (PSE), after being proposed by Sargent and contemporary researchers, has been fast developing in various domains and research communities around the world in the last couple of decades, with energy systems engineering featuring a typical yet still fast propagating domain, and the Chinese PSE community featuring a typical community with its own unique challenges for applying PSE theory and methods. In this paper, development of energy systems engineering and process systems engineering in China is discussed, and Sargent’s impacts on these two fields are the main focus. Pioneering work conducted by Sargent is firstly discussed. Then, a venation on how his work and thoughts have motivated later researchers and led to progressive advances is reviewed and analyzed. It shows that Sargent’s idea of optimum design and his work on nonlinear programming and superstructure modelling have resulted in well-known methods that are widely adopted in energy systems engineeri... [more]

This presentation deals with the issue of modularization of chemical plants, defined in the sense of designing smaller-capacity facilities (“modules”) that could be used to process geographically-distributed resources or serve distributed customers. Using established scaling relations, it is demonstrated that technologies that scale up well (i.e., for which capital cost increases sublinearly with capacity) scale down poorly, and vice versa. A further analysis of scale-down and modularization is carried out from the perspective of scaling of individual unit operations and their contribution to the plant cost stack. Following the same line of reasoning, it is shown that units that scale down well will scale up poorly and vice-versa. On this basis, it is argued that scaling relations can be used not only to guide the design of modular processes based on existing technology, but also to direct research towards new designs that alleviate the cost problems associated with units that have poo... [more]

In this talk, I give an overview of the chemical engineering curriculum at McMaster University as it relates to the 1.5 year process design sequence. The courses outside the design sequence were recently restructured and redesigned to create an environment with more modelling and algorithmic thinking/algorithmic problem solving. This includes a statistics course and a big data / machine learning course. The end result is that the design sequence is able to focus on state of the art tools and methods for process design because students receive many fundamental principles before the design sequence begins.

Semicontinuous ternary zeotropic distillation is a periodic process that is carried out
in a single distillation column and a tightly integrated external middle vessel. In the
state-of-the-art design procedure of this process, a continuous distillation process that
separates the top and bottoms products to the desired purity is used to generate an arbitrary
initial state for simulating the dynamics of the semicontinuous distillation process.
Although this method is useful in estimating the limit cycle, it was later found that the
operation of the process in this limit cycle was economically sub-optimal. In this study,
a new algorithmic design procedure, called the back-stepping design methodology, is
proposed to find better limit cycles for zeotropic ternary semicontinuous distillation
using the aspenONE Engineering suite. The proposed methodology was applied to two
different case studies using feed mixtures with different chemical components. A comparison
with the current d... [more]

The article summarizes a systematic process design for the extraction and purification of artemisinin from annual mugwort (Artemisia annua L.). Artemisinin serves as an anti-malaria drug, therefore, resource-efficient and economic processes for its production are needed. The process design was based on lab-scale experiments and afterwards piloted on miniplant-scale at the institute. In this part of the article, a detailed economic feasibility studies including a reference process as a benchmark the lab-scale process and the pilot-scale process is given. Relevant differences between the different scales are discussed. The details of the respective unit operations (solid-liquid extraction, liquid-liquid extraction, chromatography and crystallization) are presented in dedicated articles. The study showed that even miniaturized lab-scale experiments are able to deliver data detailed enough for scale-up calculations on a theoretical basis. To our knowledge, a comparable systematic process d... [more]

The 2nd generation plants producing ethanol from lignocelluloses demand risky and high investment costs. This paper presents the energy- and economical evaluations for integrating lignocellulose in current 1st generation dry mill ethanol processes, using filamentous fungi. Dry mills use grains and have mills, liquefactions, saccharifications, fermentation, and distillation to produce ethanol, while their stillage passes centrifugation, and evaporation to recycle the water and dry the cake and evaporated syrup into animal feed. In this work, a bioreactor was considered to cultivate fungi on the stillage either before or after the centrifugation step together with pretreated lignocellulosic wheat bran. The results showed that the integrated 1st and 2nd generation ethanol process requires a capital investment of 77 million USD, which could yield NPV of 162 million USD after 20 years. Compared to the fungal cultivation on thin stillage modified 1st generation process, the integrated proces... [more]

Solid oxide fuel cells (SOFCs) produce power with higher efficiency and lower greenhouse gas emission than conventional power production systems such as coal/natural gas power plants. However, a major challenge with SOFCs is that they degrade over time, leading to a short lifetime and limiting their commercialization. When operated in constant power mode—the most common way of baseload power production—the lifetime of an SOFC is as short as around 1.5 years. As an SOFC starts to degrade, the fuel rate and current density must increase in order to compensate and keep power production at a constant level. This compounds the problem by actually increasing the rate of degradation further, resulting in an exponentially increasing degradation rate and therefore a short lifetime.
It has recently been found that by operating the SOFC differently with constant voltage instead of power, the degradation rate can be slowed such that the cell lifetime can be increased to around 13-14 years. In th... [more]

A rise in CO₂ and other greenhouse gases’ concentration from gas refinery flares and furnaces in the atmosphere causes environmental problems. In this work, a new process was designed to use waste gas (flue gas and flare gas) of a domestic gas refinery to produce pure hydrogen in a membrane reactor. In particular, the process foresees that the energy and CO₂ content of flue gas can provide the heat of the mixed reforming reaction to convert flare gas into hydrogen. Furthermore, the characteristics of the feed stream were obtained via simulation. Then, an experimental setup was built up to investigate the performance of a membrane reactor allocating an unsupported dense Pd-Ag membrane at the mentioned conditions. In this regard, a Ni/CeO₂ catalyst was loaded in the membrane reformer for mixed reforming reaction, operating at 450 °C, in a pressure range between 100 and 350 kPa and a gas hourly space velocity of around 1000 h−1. The experimental results in terms of methane conversion, hyd... [more]

Integrated process and control design approach for cyclic distillation columns is proposed. The design methodology is based on application of simple graphical design approaches, known from simpler conventional distillation columns. Here, a driving force approach and McCabe-Thiele type analysis is combined. It is demonstrated, through closed-loop and open-loop analysis, that operating the column at the largest available driving force results in an optimal design in terms of controllability and operability. The performance of a cyclic distillation column designed to operate at the maximum driving force is compared to alternative sub-optimal designs. The results suggest that operation at the largest driving force is less sensitive to disturbances in the feed and inherently has the ability to efficiently reject disturbances.

We present an overview of the current state-of-the-art of the field of chemical process and product synthesis and design. In this talk, we outline some of the most interesting new challenges and directions for the field, including: new pushes for including renewable energy into chemical systems, related issues with energy storage, the move toward flexible and unsteady-state chemical processes, the considerations of uncertainty into the design process, new advances in specialty processes, process intensification, modularization, and more. Also, we announce and present the PSE Technology Tree Wiki, a community-based encyclopedia for the PSE community that organizes concepts into a technology tree. We also announce and present LAPSE: the Living Archive for Process Systems Engineering, a new open-data / open-access repository for the PSE community, which contains unique and innovative features designed to foster better dissemination of research, easy access to open models and simulations,... [more]