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Process Systems Engineering Tools for the Design of Ionic Liquids and Integrated Biorefineries

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A special issue of Processes (ISSN 2227-9717). This special issue belongs to the section "Environmental and Green Processes".

Deadline for manuscript submissions: closed (15 December 2021) | Viewed by 27141

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Special Issue Editors

Dr. Nishanth G. Chemmangattuvalappil

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Guest Editor

Dept. of Chemical and Environmental Engineering, Centre of Excellence for Green Technologies, The University of Nottingham Malaysia Campus, Broga Road, 43500 Semenyih, Selangor, Malaysia
Interests: process and product design; computer-aided molecular design; integrated biorefineries

Prof. Dr. Denny K. S. Ng

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Guest Editor

School of Engineering and Technology, Sunway University, No. 5, Jalan Universiti, Bandar Sunway, Petaling Jaya 47500, Malaysia
Interests: process integration and optimisation; value chain optimisation; net zero; biorefinery and biomass processing; pinch analysis, circular economy
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Special Issue Information

Dear Colleagues,

According to Grossmann and Westerberg (2000), process system engineering (PSE) is defined as “the field that is concerned with the improvement of decision-making processes for the creation and operation of the chemical supply chain. It deals with the discovery, design, manufacture and distribution of chemical products in the context of many conflicting goals”. It has, thus, moved away from the traditional concern of understanding and developing systematic procedures for the design, control, and operation of chemical process systems (Sargent, 1999). Grossmann (2004) concluded that product discovery and design, enterprise and supply chain optimization, and global life-cycle assessment (LCA) are likely to emerge as major research challenges within the PSE discipline. Recently, there have been many novel applications in new areas, including ionic liquids and integrated biorefineries. For this Special Issue, we wish to present papers which address process synthesis, design, product design, and development of ionic liquids and integrated biorefineries via PSE tools.

In recent years, ionic liquids have been proposed as a substitute for a number of traditional solvents. Due to their unique properties and the possibility to customize their attributes through careful selection of functional groups, ionic liquids are a highly promising class of chemical compounds. However, the lack of reliable data and relatively high cost of ionic liquids make their selection and application challenging.

Integrated biorefinery is a growing research area which integrates multiple technologies for the conversion of biomass into various products. Being based on the integration of multiple technologies, integrated biorefinery therefore has more flexibility in product generation, self-sustained energy, and a lower overall energy consumption compared with the independent or singular technologies.

This Special Issue on “Process System Engineering for Ionic Liquids and Integrated Biorefineries” aims to curate novel advances in the development and application of PSE tools to address longstanding challenges in the process and product design for ionic liquids and integrated biorefineries. Topics include, but are not limited to:

Product development of ionic liquids;
Process systems where ionic liquids can be applied in place of traditional solvents;
Process synthesis, design, integration, and optimization of integrated biorefineries;
Scheduling and optimization of integrated biorefineries.

Prof. Dr. Nishanth G. Chemmangattuvalappil
Prof. Dr. Denny K. S. Ng
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Processes is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2400 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

ionic liquids
integrated biorefineries
process systems engineering
optimization
scheduling
process synthesis
product design
molecular design

Published Papers (11 papers)

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Editorial

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3 pages, 179 KiB

Open AccessEditorial

A Review of Process Systems Engineering (PSE) Tools for the Design of Ionic Liquids and Integrated Biorefineries

by Nishanth G. Chemmangattuvalappil and Denny K. S. Ng

Processes 2022, 10(11), 2244; https://0-doi-org.brum.beds.ac.uk/10.3390/pr10112244 - 01 Nov 2022

Viewed by 845

Abstract

Over the years, the global process industry is continually improving in product development and process performances [...] Full article

(This article belongs to the Special Issue Process Systems Engineering Tools for the Design of Ionic Liquids and Integrated Biorefineries)

Research

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17 pages, 1622 KiB

Open AccessFeature PaperArticle

Synthesis of Integrated Flower Waste Biorefinery: Multi-Objective Optimisation with Economic and Environmental Consideration

by Emily Hau Yan Chong, Viknesh Andiappan, Lik Yin Ng, Parimala Shivaprasad and Denny K. S. Ng

Processes 2022, 10(11), 2240; https://0-doi-org.brum.beds.ac.uk/10.3390/pr10112240 - 01 Nov 2022

Cited by 1 | Viewed by 1710

Abstract

The improper disposal of flower waste from cultural activities is one of the main challenges in certain countries such as India. If the flower waste is not managed properly, it causes a number of environmental issues. Therefore, various technologies have been developed to transform flower waste into value-added products. To integrate multiple technologies holistically to maximise the energy and material recovery, an integrated flower-waste biorefinery is required. Since there are a wide range of technologies available that can convert the waste into multiple products, there is a need to develop a systematic approach to evaluate all the technologies. This research proposes a systematic approach to synthesise an integrated flower-waste biorefinery based on different optimisation objectives, e.g., maximum economic performance and minimum environmental impact. Due to the conflicting nature between the two objectives, a fuzzy optimisation approach has been adapted to synthesise a sustainable integrated flower-waste biorefinery that satisfies both objectives at once. The efficacy of the proposed approach is demonstrated through a case study in India based on the optimised results with fuzzy optimisation—a synthesised flower-waste integrated biorefinery with economy performance of $400,932 and carbon emission of 46,209 kg CO₂/h. Full article

(This article belongs to the Special Issue Process Systems Engineering Tools for the Design of Ionic Liquids and Integrated Biorefineries)

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11 pages, 1927 KiB

Open AccessArticle

A Novel Graphical Targeting Technique for Optimal Allocation of Biomass Resources

by Dominic C. Y. Foo

Processes 2022, 10(5), 905; https://0-doi-org.brum.beds.ac.uk/10.3390/pr10050905 - 04 May 2022

Cited by 2 | Viewed by 1452

Abstract

Biomass has gained global attention as one of the most important renewable energy resources that reduces greenhouse gas emissions. Various research works have been dedicated to biomass supply chain in the past decade as to continuously support the deployment of biomass resources for regional applications. In this work, a novel graphical method based on process integration is proposed for targeting the amount of biomass resources needed for a power generation problem. Apart from having a good visualized interface, the graphical method provides good insights to stakeholders on the macro-level planning of biomass allocation. Two examples are solved to demonstrate the newly proposed methods. Full article

(This article belongs to the Special Issue Process Systems Engineering Tools for the Design of Ionic Liquids and Integrated Biorefineries)

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19 pages, 1166 KiB

Open AccessFeature PaperArticle

Computer-Aided Framework for the Design of Optimal Bio-Oil/Solvent Blend with Economic Considerations

by Jia Wen Chong, Lik Yin Ng, Omar Anas Aboagwa, Suchithra Thangalazhy-Gopakumar, Kasturi Muthoosamy and Nishanth G. Chemmangattuvalappil

Processes 2021, 9(12), 2159; https://0-doi-org.brum.beds.ac.uk/10.3390/pr9122159 - 29 Nov 2021

Cited by 3 | Viewed by 1783

Abstract

A major obstacle in utilising pyrolysis bio-oil as biofuel is its relatively low heating value, high viscosity, and non-homogeneity. Solvent addition is a simple yet practical approach in upgrading pyrolysis bio-oil. However, most solvents are often manufactured as specialty chemicals, and thus, this leads to a high production cost of solvents. It is crucial for the designed solvent-oil blend to achieve both fuel functionality and economic targets to be competitive with the conventional diesel fuel. Hence, the objective of this work is to generate feasible solvent candidates by solving this multi-objective optimisation (MOO) problem via a computer-aided molecular design (CAMD) approach. Initially, an optimisation model was developed to identify potential solvents that satisfied the predefined targeted properties. Next, a MOO model was developed via a fuzzy optimisation approach to identify the trade-off between profitability and heating value of the solvent-oil blend. A pricing model was employed to estimate the profitability of the solvent-oil blend. The production of bio-oil in a pyrolysis plant was used to illustrate the applicability of the pricing model. Lastly, phase stability analysis was conducted to ensure the stability and miscibility of the solvent-oil blend. With the developed framework, a promising and cost-effective solvent-oil blend can be generated while displaying optimal biofuel properties. Full article

(This article belongs to the Special Issue Process Systems Engineering Tools for the Design of Ionic Liquids and Integrated Biorefineries)

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24 pages, 1858 KiB

Open AccessFeature PaperArticle

Inverse Molecular Design Techniques for Green Chemical Design in Integrated Biorefineries

by Jamie W. Y. Lee, Lik Yin Ng, Viknesh Andiappan, Nishanth G. Chemmangattuvalappil and Denny K. S. Ng

Processes 2021, 9(9), 1569; https://0-doi-org.brum.beds.ac.uk/10.3390/pr9091569 - 01 Sep 2021

Cited by 2 | Viewed by 2176

Abstract

Over the past decades, awareness of the increase in environmental impact due to industrial development and technological advancement has gradually increased. Green manufacturing is one of the key approaches that begin to address environmental issues. With the current global attention, methodologies to incorporate green manufacturing into the design of green products through the green process route are much needed. However, it is challenging for industries to achieve this, as there is no definite definition of green. This work presents a systematic approach that provides a clear and consistent green manufacturing definition with a measurement method in terms of both product and process. With the consistent green definitions, the developed approach designs a product that satisfies green property and other product performance properties. In addition, the developed approach synthesises the production process that fulfils green manufacturing definitions and financial considerations for the designed product. A case study on the design and production of green biofuel is solved to illustrate the efficacy of the approach. Green product design is obtained by identifying molecular building blocks that fulfil the targeted properties using an inverse molecular design technique. The goal is to design a chemical product that is environmentally friendly while fulfilling customer requirements. Moreover, a superstructural mathematical optimisation approach is used to determine optimal conversion pathways that have minimal environmental impact on the production of the identified green product. The utilisation of multi-objective optimisation allows the design of product and process to strike a good balance between operational and environmental performances. Full article

(This article belongs to the Special Issue Process Systems Engineering Tools for the Design of Ionic Liquids and Integrated Biorefineries)

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10 pages, 2649 KiB

Open AccessFeature PaperArticle

Machine Learning for Ionic Liquid Toxicity Prediction

by Zihao Wang, Zhen Song and Teng Zhou

Processes 2021, 9(1), 65; https://0-doi-org.brum.beds.ac.uk/10.3390/pr9010065 - 30 Dec 2020

Cited by 24 | Viewed by 3687

Abstract

In addition to proper physicochemical properties, low toxicity is also desirable when seeking suitable ionic liquids (ILs) for specific applications. In this context, machine learning (ML) models were developed to predict the IL toxicity in leukemia rat cell line (IPC-81) based on an extended experimental dataset. Following a systematic procedure including framework construction, hyper-parameter optimization, model training, and evaluation, the feedforward neural network (FNN) and support vector machine (SVM) algorithms were adopted to predict the toxicity of ILs directly from their molecular structures. Based on the ML structures optimized by the five-fold cross validation, two ML models were established and evaluated using IL structural descriptors as inputs. It was observed that both models exhibited high predictive accuracy, with the SVM model observed to be slightly better than the FNN model. For the SVM model, the determination coefficients were 0.9289 and 0.9202 for the training and test sets, respectively. The satisfactory predictive performance and generalization ability make our models useful for the computer-aided molecular design (CAMD) of environmentally friendly ILs. Full article

(This article belongs to the Special Issue Process Systems Engineering Tools for the Design of Ionic Liquids and Integrated Biorefineries)

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18 pages, 2493 KiB

Open AccessFeature PaperArticle

An Integrated Approach to the Design of Centralized and Decentralized Biorefineries with Environmental, Safety, and Economic Objectives

by Antioco López-Molina, Debalina Sengupta, Claire Shi, Eman Aldamigh, Maha Alandejani and Mahmoud M. El-Halwagi

Processes 2020, 8(12), 1682; https://0-doi-org.brum.beds.ac.uk/10.3390/pr8121682 - 20 Dec 2020

Cited by 13 | Viewed by 3042

Abstract

Biorefineries provide economic, environmental, and social benefits towards sustainable development. Because of the relatively small size of typical biorefineries compared to oil and gas processes, it is necessary to evaluate the options of decentralized (or distributed) plants that are constructed near the biomass resources and product markets versus centralized (or consolidated) facilities that collect biomass from different regions and distribute the products to the markets, benefiting from the economy of scale but suffering from the additional transportation costs. The problem is further compounded when, in addition to the economic factors, environmental and safety aspects are considered. This work presents an integrated approach to the design of biorefining facilities while considering the centralized and decentralized options and the economic, environmental, and safety objectives. A superstructure representation is constructed to embed the various options of interest. A mathematical programming formulation is developed to transform the problem into an optimization problem. A new correlation is developed to estimate the capital cost of biorefineries and to facilitate the inclusion of the economic functions in the optimization program without committing to the type of technology or the size of the plant. A new metric called Total Process Risk is also introduced to evaluate the relative risk of the process. Life cycle analysis is applied to evaluate environmental emissions. The environmental and safety objectives are used to establish tradeoffs with the economic objectives. A case study is solved to illustrate the value and applicability of the proposed approach. Full article

(This article belongs to the Special Issue Process Systems Engineering Tools for the Design of Ionic Liquids and Integrated Biorefineries)

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14 pages, 4635 KiB

Open AccessFeature PaperArticle

Effect of Hydrogen Bond Donors and Acceptors on CO₂ Absorption by Deep Eutectic Solvents

by Tausif Altamash, Abdulkarem Amhamed, Santiago Aparicio and Mert Atilhan

Processes 2020, 8(12), 1533; https://0-doi-org.brum.beds.ac.uk/10.3390/pr8121533 - 25 Nov 2020

Cited by 45 | Viewed by 4215

Abstract

The effects of a hydrogen bond acceptor and hydrogen bond donor on carbon dioxide absorption via natural deep eutectic solvents were studied in this work. Naturally occurring non-toxic deep eutectic solvent constituents were considered; choline chloride, b-alanine, and betaine were selected as hydrogen bond acceptors; lactic acid, malic acid, and fructose were selected as hydrogen bond donors. Experimental gas absorption data were collected via experimental methods that uses gravimetric principles. Carbon dioxide capture data for an isolated hydrogen bond donor and hydrogen bond acceptor, as well as natural deep eutectic solvents, were collected. In addition to experimental data, a theoretical study using Density Functional Theory was carried out to analyze the properties of these fluids from the nanoscopic viewpoint and their relationship with the macroscopic behavior of the system, and its ability for carbon dioxide absorption. The combined experimental and theoretical reported approach work leads to valuable discussions on what is the effect of each hydrogen bond donor or acceptor, as well as how they influence the strength and stability of the carbon dioxide absorption in deep eutectic solvents. Theoretical calculations explained the experimental findings, and combined results showed the superiority of the hydrogen bond acceptor role in the gas absorption process, with deep eutectic solvents. Specifically, the cases in which choline chloride was used as hydrogen bond acceptor showed the highest absorption performance. Furthermore, it was observed that when malic acid was used as a hydrogen bond donor, it led to low carbon dioxide solubility performance in comparison to other studied deep eutectic solvents. The cases in which lactic acid was used as a hydrogen bond donor showed great absorption performance. In light of this work, more targeted, specific, deep eutectic solvents can be designed for effective and alternative carbon dioxide capture and management. Full article

(This article belongs to the Special Issue Process Systems Engineering Tools for the Design of Ionic Liquids and Integrated Biorefineries)

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23 pages, 2715 KiB

Open AccessFeature PaperArticle

A Kraft Mill-Integrated Hydrothermal Liquefaction Process for Liquid Fuel Co-Production

by Benjamin H. Y. Ong, Timothy G. Walmsley, Martin J. Atkins and Michael R. W. Walmsley

Processes 2020, 8(10), 1216; https://0-doi-org.brum.beds.ac.uk/10.3390/pr8101216 - 28 Sep 2020

Cited by 6 | Viewed by 3330

Abstract

There is a growing awareness of the need to mitigate greenhouse gas emissions and the inevitable depletion of fossil fuel. With the market pull for the growth in sustainable and renewable alternative energy, the challenge is to develop cost-effective, large-scale renewable energy alternatives for all energy sectors, of which transport fuels are one significant area. This work presents a summary of novel methods for integrating kraft mills with a hydrothermal liquefaction process. The application of these methods has resulted in a proposed kraft mill-integrated design that produces a liquid fuel and could provide net mitigation of 64.6 kg CO₂-e/GJ, compared to conventional petrol and diesel fuels, at a minimum fuel selling price of 1.12–1.38 NZD/LGE of fuel, based on the case study. This paper concludes that a hydrothermal liquefaction process with product upgrading has promising economic potential and environmental benefits that are significantly amplified by integrating with an existing kraft mill. At the current global kraft pulp production rate, if each kraft mill transforms into a biorefinery based on hydrothermal liquefaction, the biofuel production is an estimated 290 Mt (9.9 EJ). Full article

(This article belongs to the Special Issue Process Systems Engineering Tools for the Design of Ionic Liquids and Integrated Biorefineries)

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14 pages, 1535 KiB

Open AccessFeature PaperArticle

Thermochemical Conversion of Napier Grass for Production of Renewable Syngas

by Mohamad Syazarudin Md Said, Wan Azlina Wan Abdul Karim Ghani, Tan Hong Boon, Siti Aslina Hussain and Denny Kok Sum Ng

Processes 2019, 7(10), 705; https://0-doi-org.brum.beds.ac.uk/10.3390/pr7100705 - 05 Oct 2019

Cited by 14 | Viewed by 5487

Abstract

Fuel resource diversification is a global effort to deviate from non-renewable fossil fuels. Biomass has been identified as an alternative solid biofuel source due to its desirable properties and carbon neutrality. As reported in the literature, biomass can positively contribute towards combating climate change while providing alleviation for energy security issue. As part of efforts to diversify biomass resources, this work intends to explore the potential of Napier grass, one type of energy crop, for the production of renewable syngas via gasification. This energy crop is originally from Africa, which is highly productive with low cost (40 tonnes per year per hectare). Limited studies were conducted to analyze the potential of such an energy crop as a fuel source, which is the subject of this work. In order to analyze the full potential of such energy crop, the physical and chemical characteristics of this biomass was first analyzed. To determine the productivity of syngas from this biomass, fluidized bed gasifier was used in this work. The effects of gasification process parameters (i.e., equivalence ratio and temperature) on product yield and producer gas compositions were examined. Besides, the effects of equivalence ratio towards higher heating value of syngas and carbon conversion efficiency were analyzed. Based on the ultimate analysis results, the molecular formula of Napier gas was CH_1.56O_0.81N_0.0043. Meanwhile, the higher heating value of such biomass was determined as 16.73 MJ/kg, which was comparable to other biomasses. It is noted that in this work, the volatile matter was determined as 85.52% and this promoted gasification process remarkably. The dynamics of the reactions involved were observed as a significant variation in product yield and biogas components were recorded at varying equivalence ratio and gasifier operating temperature. Full article

(This article belongs to the Special Issue Process Systems Engineering Tools for the Design of Ionic Liquids and Integrated Biorefineries)

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Review

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30 pages, 884 KiB

Open AccessFeature PaperReview

A Review of Process Systems Engineering (PSE) Tools for the Design of Ionic Liquids and Integrated Biorefineries

by Nishanth G. Chemmangattuvalappil, Denny K. S. Ng, Lik Yin Ng, Jecksin Ooi, Jia Wen Chong and Mario R. Eden

Processes 2020, 8(12), 1678; https://0-doi-org.brum.beds.ac.uk/10.3390/pr8121678 - 18 Dec 2020

Cited by 17 | Viewed by 4173

Abstract

In this review paper, a brief overview of the increasing applicability of Process Systems Engineering (PSE) tools in two research areas, which are the design of ionic liquids and the design of integrated biorefineries, is presented. The development and advances of novel computational tools and optimization approaches in recent years have enabled these applications with practical results. A general introduction to ionic liquids and their various applications is presented followed by the major challenges in the design of optimal ionic liquids. Significant improvements in computational efficiency have made it possible to provide more reliable data for optimal system design, minimize the production cost of ionic liquids, and reduce the environmental impact caused by such solvents. Hence, the development of novel computational tools and optimization tools that contribute to the design of ionic liquids have been reviewed in detail. A detailed review of the recent developments in PSE applications in the field of integrated biorefineries is then presented. Various value-added products could be processed by the integrated biorefinery aided with applications of PSE tools with the aim of enhancing the sustainability performance in terms of economic, environmental, and social impacts. The application of molecular design tools in the design of integrated biorefineries is also highlighted. Major developments in the application of ionic liquids in integrated biorefineries have been emphasized. This paper is concluded by highlighting the major opportunities for further research in these two research areas and the areas for possible integration of these research fields. Full article

(This article belongs to the Special Issue Process Systems Engineering Tools for the Design of Ionic Liquids and Integrated Biorefineries)

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