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In this work, alternative product formulations are represented as a bipartite graph, and mixed-integer programming is used to find a graph partitioning that identifies the most dissimilar formulations within a potentially large design space. This involves fully integrating available models for product properties and known heuristic rules for product formulation. The set of dissimilar alternative formulations thus found constitutes the best exploratory plan of experiments in the face of the available knowledge. Also in this work, a cosmetic emulsion example is explored, where some ingredients (in a non-specified number) have to be chosen from a pool of 32 possible. The number of possible combinations of ingredients is around half a million. With the new tools proposed herein, one is able to identify small sets of alternative formulations that adhere to available models and known heuristics rules, have maximum dissimilarity, and are optimal regarding a specific product design objective (cost or other), in a few minutes of computational time. [ABSTRACT FROM AUTHOR]

This project consists of developing a Eucalyptus-based product. The selected product is a sports performance T-shirt impregnated with eucalyptus essential oil. A Chemical Product Design approach was used to translate customer needs into the new product. This procedure is divided into four stages: Needs, Ideas, Selection and Manufacture. This product’s target audience is athletics and hiking enthusiasts. Its main purpose is to valorize Eucalyptus Globulus essential oil’s unique properties, providing fresh and decongestion sensations to the user. Finally, an economic analysis was performed to evaluate the product viability.

EcoSmile is an innovative Portuguese product of quercitrin, an antioxidant extracted from kiwi branches residues with the objective of promoting circular economy. Since periodontal disease currently affects 20 to 50% of the world's population, there is a need for an efficient product to treat this condition. This antioxidant can be used as an active ingredient of this mouthwash as it has anti-inflammatory characteristics and repairs gingival tissues. The extraction and manufacturing processes were studied and scaled to an industrial level. The plant would be installed in Felgueiras, and a team of 14 workers was considered. An economic assessment was made, finding that an investment of €2,550,000 would be necessary. The project is economically viable and capable of generating a financial surplus.

In 2020, Portugal had an average strawberry production of 10 thousand tons, and 15 % was considered strawberry plant residues. This work proposed a new product that uses the compounds extracted from the strawberry residues - stem and leaves, excluding the fruit - as an active ingredient for cosmetic application. Strawberry leaves were extracted with 50 % ethanol. This extract mainly consists of lactic acid, ascorbic acid, ascorbic acid, and agrimoniin; these compounds are used in the chemical industry due to their antioxidant properties. A gel-cream formulation with 17.5 % strawberry leaves extracts was proposed. It proposed an industrial-scale production and a preliminary economic analysis to evaluate the project's profitability. The Net Present Value (NPV) was estimated as 3.40 M€ (4th year), and the pay-back time is on eight quarters.

The design of new consumer chemical products is a complex task at different levels. In addition to the technical challenges of the formulation, design teams should also consider the requirements of the organization where the design is performed. The objective of this article is to present a knowledge base to support decision-making for the design of formulated products, considering the organizational dimension. For this, data were collected during ten semi-structured in-depth interviews with industrial experts who are also decisional actors in the design process. From the collected data, design recommendations were identified and analyzed. These recommendations are statements which can be used by organizations to evaluate, understand, improve, or create their own design methodologies considering their context and resources. Subsequently, the extracted recommendations were analyzed according to three types of criteria: the stages of the design process, the involved actors, and the organizational context. As a result, a knowledge base containing systematically organized recommendations that have led to the development of successful products is presented. Finally, the multiple uses of the knowledge base are shown with theoretical examples and the knowledge base is applied to analyze the design process of a real organization: in a small and medium-sized enterprise (SME) in the cosmetic sector. [ABSTRACT FROM AUTHOR]

Small‐molecule drugs are of significant importance to human health. The use of efficient model‐based de novo drug design method is an option worth considering for expediting the discovery of drugs with satisfactory properties. In this article, a deep learning model is first developed for identifications of protein‐ligand complexes with high binding affinity, where the Mol2vec descriptor, the convolutional neural network, and the gate augmentation‐based Attention mechanism are used for the model construction. Then, an optimization‐based de novo drug design framework is established by integrating the deep learning model into a Mixed‐Integer NonLinear Programming (MINLP) model for drug candidate design. The optimal solution of the MINLP model is further verified by the physics‐based methods of molecular docking and molecular dynamics simulation. Finally, two case studies involving the design of anticoagulant and antitumor drug candidates are presented to highlight the wide applicability and effectiveness of the MINLP‐based de novo drug design framework. [ABSTRACT FROM AUTHOR]

The product design project is a complex problem because objectives and constraints must be considered simultaneously, the sustainability context is highly relevant and specific, decision‐making involves not only customer needs but also of other stakeholders, especially the organization in which the design project takes place. This work presents a systematic literature review of design methodologies for chemical products to identify how that problem has been addressed and which are the future challenges to be met. The review involved the analysis of 262 research papers and 336 patents, classified according to the chemical product type, the design phase studied, and whether they consider association with a business context. The study highlights the need for holistic product design methodologies applicable from the early design stages, covering the assessment of customer needs and the requirements of other stakeholders, as well as the business context where the design process is carried out. [ABSTRACT FROM AUTHOR]

Computation‐based techniques and modelling of human knowledge and preferences by using multi‐criteria decision aid (MCDA) methods are integrated in a multi‐scale and multi‐disciplinary approach for the chemical product and process design. The proposed methodology has four main stages: (a) construction of a molecular model for predicting product performance, (b) validation of product performance, (c) selection of alternatives integrating preferences of manufacturers and consumers, and (d) process optimization implementing MCDA methods. The methodology is oriented to find new products that can replace components of formulations, whose performance is already known. It was applied to an exploratory study about the use of glycerol as raw material to produce plasticizers for polyvinyl chloride (PVC), replacing 2‐ethylhexyl phthalate (DEHP). The results of the case study and the proposed process design offer promising prospects regarding their application in other chemical products. [ABSTRACT FROM AUTHOR]

The manufacture of detergent products such as laundry detergents, household cleaners and fabric softeners are of increasing interest to the consumer oriented chemical industry. Surfactants are the most important ingredient in detergent formulations, as they are responsible for the bulk of the cleaning power. In this research, a methodology has been developed to design a detergent product using computational tools. Different surfactant systems, such as single anionic, single nonionic, and binary mixtures of anionic-nonionic surfactants are covered in this work. Important surfactant properties such as critical micelle concentration (CMC), cloud point (CP), hydrophilic-lipophilic balance (HLB) and molecular weight (MW) have been identified. A group contribution (GC) method with the aid of computer modelling was used to determine the CMC, CP, and MW of surfactant molecules. The design of a surfactant molecule can be formulated as a multi-objective optimization problem that tradeoffs between CMC, CP, HLB and MW. Consequently, a list of plausible nonionic surfactant structures has been developed with the selected surfactant being incorporated into a binary surfactant mixture. Additives such as antimicrobial agents, anti-redeposition agents, builders, enzymes, and fillers were also considered and incorporated into a hypothetical detergent formulation together with the binary surfactant mixture. The typical ingredients and their compositions in detergent formulations are presented in the final stage of the detergent product design.

The nature of chemical product design problems is diverse and multidisciplinary. It involves many design issues such as project management, market study, product design, process design, and economic analysis for better organizing the product design project and achieving better products. This article provides an overview of chemical product design with a multidisciplinary hierarchical framework including all the design issues and tasks. Each of the design issues and tasks are introduced and discussed, methods and tools are summarized and compared, challenges and perspectives are presented to help the chemical product design researchers on finding more novel, innovative and sustainable products, by the combined effort from academia and industry to develop a systematic generic framework, and tools including product simulator, process simulator, database manager, modeling tool, and templates for design problems. [ABSTRACT FROM AUTHOR]

Data-driven modeling approaches are suitable for representing complex processes and phenomena in cases where cause-and-effect cannot be easily described from first-principles. Chemical product formulation in industrial research and development is an area where the analysis of mixture data could be utilized more effectively. Correlation, either partial or complete, is inherent in such mixture data and requires the use of multivariate statistical tools for visualization and identification of important relationships in the data. In this paper, a systematic methodology is developed by integrating data-driven chemometric techniques and property based visualization and optimization tools to solve mixture formulation problems involving multi-block data structures. Effort has been focused on: the development of mathematical models by utilizing multivariate understanding of process and product data, visually identifying design targets a priori, and decomposition of the design problem by incorporating the concept of reverse problem formulation and property clustering techniques. A case study in industrial thermo-plastic development is presented to illustrate the methodology developed in this paper. [ABSTRACT FROM AUTHOR]

Palm pressed fibre (PPF) is one of the by-products from palm oil milling process which is conventionally burned as fuel to produce energy to support the milling operation. PPF typically contains 5-6% of residual palm oil, which can be further recovered as by-product before using it as fuel ir. boiler. Therefore, it has propagated great interest in developing technologies to extract the residual oil from PPF. Based on the currently available technologies, hexane cold extraction is the most established method for recovering the residual oil. However, the extracted residual oil via hexane is not suitable for food applications due to the toxicity of hexane. Besides, the low recovery of carotene from the residual oil is another major concern of using hexane as solvent in the cold extraction. Therefore, there is a need to identify an alternative solvent to recover the residual oil from PPF. In this work, Computer Aided Molecular Design (CAMD) technique is adapted to identify alternative solvents which possess the most desirable attributes for this application. This application of CAMD is unique because it is important to optimize the physical properties of the potential solvent along with safety and health attributes in order to use in food industries. Moreover, the safety and health indexes depend on the physical properties of the final solvent and the abrupt changes of these indexes must be tracked simultaneously with the changes in properties. The proposed approach can identify alternative solvents that extract residual oil from PPF with the highest retention of carotene. To trade off the optimisation objective of the recovery of carotene and total health and safety impacts, fuzzy optimisation based approach for solvent design has been developed. [ABSTRACT FROM AUTHOR]

In this paper, the significant development, current challenges and future opportunities in the field of chemical product design using computer-aided molecular design (CAMD) tools are highlighted. With the gaining of focus on the design of novel and improved chemical products, the traditional heuristic based approaches may not be effective in designing optimal products. This leads to the vast development and application of CAMD tools, which are methods that combine property prediction models with computer-assisted search in the design of various chemical products. The introduction and development of different classes of property prediction methods in the overall product design process is discussed. The exploration and application of CAMD tools in numerous single component product designs, mixture design, and later in the integrated process-product design are reviewed in this paper. Difficulties and possible future extension of CAMD are then discussed in detail. The highlighted challenges and opportunities are mainly about the needs for exploration and development of property models, suitable design scale and computational effort as well as sustainable chemical product design framework. In order to produce a chemical product in a sustainable way, the role of each level in a chemical product design enterprise hierarchy is discussed. In addition to process parameters and product quality, environment, health and safety performance are required to be considered in shaping a sustainable chemical product design framework. On top of these, recent developments and opportunities in the design of ionic liquids using molecular design techniques have been discussed. [ABSTRACT FROM AUTHOR]

The fundamental principles of chemical product design and associated systematic tools, within a broad domain of chemical products including molecules, formulations, and devices, are still under development. In this article, we propose a simple and fundamental conceptual model that defines the chemical product design problem as the inversion of three central design functions: quality, property, and process functions. The classic iterative cycles of product design problems may be envisioned as alternating between inversion and evaluation of these three functions, or in other words alternating between synthesis and analysis of solutions. On top of the proposed basic structure of the overall design problem, we then discuss the formulation of some subproblems as optimization problems and describe some useful solution tools. Three application examples are provided, including a more detailed case of formulation of a pharmaceutical ointment. © 2014 American Institute of Chemical Engineers AIChE J, 61: 802-815, 2015 [ABSTRACT FROM AUTHOR]

Chemical product and process design teaching is facing challenges due to the major changes occurred in the last decades in the chemical industry. The emergence of products as a focus for chemical engineers implies changes in what chemical engineers do. It is important to prepare students for the more diverse, flexible roles they are expected to perform in industry and nowadays it is requisite that chemical engineers participate in the whole process from conception to manufacture. This paper addresses the activity of ideas generation, a very important step in product and process design procedure, and explores the role of concept maps and mind maps along with the discussion of the main features of the methods used to map and structure the ideas. The main goal of this paper is to present the methods within the context of product and process design teaching and learning showing the potentialities of the methods as graphical representations, in the ideas generation step in order to allow free-flowing thoughts. An illustration of the maps performed by chemical and biological engineering master students within the product and process design curricular unit is presented along with the main conclusions. This type of maps is promising in order to allow chemical and biological engineering students gradually lift their skills. [ABSTRACT FROM AUTHOR]

Abstract: A review of integrative product design strategies is motivated by current trends and challenges faced by the chemical processing industry. The transition in the chemical process industry towards more complex formulated and structured products challenges existing approaches and scientific tools that are well suited for bulk chemical design and properties estimation (). Moreover, the ensuing market challenges, brought on by dominant global trends, demand efficient product design approaches that seek to balance technical specifications and market requirements with the business performance objectives. Integrative approaches to product design are therefore repositioned as useful strategies that simultaneously enhance technical performance and efficiency in design execution. The discussion of the integrative product design strategies is supported by findings of a recent industry benchmark study involving 15 chemical manufacturers. [Copyright &y& Elsevier]

Provides a review of the scope of chemical product engineering by discussing its emergence within chemical engineering. Challenges faced by the chemical process industries; Major trends in chemical engineering; Structure of chemical product engineering.

Mathematical modeling has been used to characterize and validate the working mechanisms of tin-free, chemically-active antifouling (AF) paints. The model-based analysis of performance data from lab-scale rotary experiments has shown significant differences between antifouling technologies as regards the biocide leaching and the surface polishing processes. Hence, the modeling framework developed in this work is built so as to describe any generic, chemically-active AF paint through model parameters, the values of which can be obtained or adjusted from relatively fast measurements. The detailed quantitative information on reacting AF paint systems obtained can be used for accelerated product optimization purposes, thus facilitating the transition to cleaner antifouling technologies using, for example, fast-degrading natural or synthetic bioactive components. [ABSTRACT FROM AUTHOR]

Chemical product design has been introduced into the Chemical Engineering curriculum at The University of Queensland through an introductory Second year subject followed by product-specific electives in third year (biochemistry, food technology, materials and particle and polymer science, physical chemistry and so on) and culminating in a capstone year-long project in the fourth and final year. In keeping with problem-based learning strategies, experiential learning is gained in the Second year subject, which was first offered in 2003, by two hands-on reverse engineering assignments and a business skills subject. The fourth year course, which was inaugurated in 2004, involves the students in the design and promotion of actual cutting-edge products requiring initial market research and experimental product development. Both Second and fourth year students taking the courses have been highly motivated and committed in their efforts to produce quality final deliverables. Student performance and lecturer reflections indicate that learning objectives have been achieved and interest stimulated. Reactions from students to this new and somewhat innovative stream of courses have been positive although it has been indicated that the work load is significantly higher than other subjects with the same credit rating. The courses will continue to be offered and will be strengthened through modifications arising as a result of lecturer and student feedback. [Copyright &y& Elsevier]

The imminent ban of environmentally harmful tributyltin (TBT)-based paint products has been the cause of a major change in the antifouling paint industry. In the past decade, several tin-free products have reached the commercial market, and claimed their effectiveness as regards the prevention of marine biofouling on ships in an environmentally friendly manner. The main objective of this review is to describe these products in as much detail as possible based on the knowledge available in the open literature. This knowledge has been supplemented by means of performance data provided, upon request, by some of the paint-producing companies. An exhaustive review of the historical development of antifouling systems and a detailed characterisation of sea water are also included. The need for studies on the behaviour of chemically active paints under different sea water conditions is emphasised. In addition, the most common booster biocides used to replace TBT-containing compounds are listed and described. It must be stressed that there is still a lack of knowledge of their potential environmental side effects.The current interest in providing innovative antifouling technologies based on an improved understanding of the biological principles of the biofouling process is also considered in this review. From the analysis of the factors affecting the biofouling process, the interference with the settlement and attachment mechanisms is the most promising environmentally benign option. This can be accomplished in two main ways: imitation of the natural antifouling processes and modification of the characteristics of the substrate. The former mostly focuses on the study of the large amount of secondary metabolites secreted by many different marine organisms to control the fouling on their surfaces. The many obstacles that need to be overcome for the success of this research are analysed. The potential development of broad-spectrum efficient coatings based on natural antifoulants is far from commercialisation. However, exploitation of a weakening of biofouling adhesion by means of the non-stick and fouling-release concepts is at a rather advanced stage of development. The main advantages and drawbacks of these systems are presented along with a brief introduction to their scientific basis. Finally, other alternatives, which may eventually give rise to an efficient and environmentally benign antifouling system, are outlined. [Copyright &y& Elsevier]

The development of chemically active antifouling paints has traditionally been based on an empirical approach. Optimisation and evaluation of novel and existing products are frequently conducted by means of, for example, systematic paint rotary tests in the laboratory or at sea sites. In this review, the usefulness of combining rotary experiments with the development of detailed mathematical models of paint behaviour will be discussed with reference to the relevant literature. Mathematical models can generally be used in the design of suitable release systems for various active components such as proteins or biocides, as well as for the estimation of release rates from different compositions of paints under various seawater conditions. Insoluble matrix, soluble matrix and self-polishing paints will be considered. Simulations from recent publications that show the effects of dynamic changes in seawater on paint behaviour will be presented. Examples of potential uses of paint models for accelerated polishing and leaching tests and screening of novel paint components will also be discussed. Directions of future modelling work are suggested. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

The manufacture of detergent products such as laundry detergents, household cleaners and fabric softeners are of increasing interest to the consumer oriented chemical industry. Surfactants are the most important ingredient in detergent formulations, as they are responsible for the bulk of the cleaning power. In this research, a methodology has been developed to design a detergent product using computational tools. Different surfactant systems, such as single anionic, single nonionic, and binary mixtures of anionic-nonionic surfactants are covered in this work. Important surfactant properties such as critical micelle concentration (CMC), cloud point (CP), hydrophilic-lipophilic balance (HLB) and molecular weight (MW) have been identified. A group contribution (GC) method with the aid of computer modelling was used to determine the CMC, CP, and MW of surfactant molecules. The design of a surfactant molecule can be formulated as a multi-objective optimization problem that tradeoffs between CMC, CP, HLB and MW. Consequently, a list of plausible nonionic surfactant structures has been developed with the selected surfactant being incorporated into a binary surfactant mixture. Additives such as antimicrobial agents, anti-redeposition agents, builders, enzymes, and fillers were also considered and incorporated into a hypothetical detergent formulation together with the binary surfactant mixture. The typical ingredients and their compositions in detergent formulations are presented in the final stage of the detergent product design., (© 2020 Published by Elsevier Ltd.)

• General systematic approach developed for the design of optimal adhesive products. • Identity, number and composition of product ingredients optimised simultaneously. • Integrated design of active ingredient and solvent mixtures achieved. • Optimal solvent-based acrylic putty formulations with low toxicity identified. • Set of Pareto optimal solutions highlights trade-offs between competing objectives. The manufacture of improved adhesive products that meet specified target properties has attracted increasing interest over the last decades. In this work, a general systematic methodology for the design of optimal adhesive products with low environmental impact is presented. The proposed approach integrates computer-aided design tools and Generalised Disjunctive Programming (GDP), a logic-based framework, to formulate and solve the product design problem. Key design decisions in product design (i.e., how many components should be included in the final product, which active ingredients and solvent compounds should be used and in what proportions) are optimised simultaneously. This methodology is applied to the design of solvent-based acrylic adhesives, which are commonly used in construction. First, optimal product formulations are determined with the aim to minimize toxicity. This reveals that number of components in the product formulation does not correlate with performance and that high performance can be achieved by investigating different number of components as well as by optimising all ingredients simultaneously rather than sequentially. The relation between two competing objectives (product toxicity and concentration of the active ingredient) is then explored by obtaining a set of Pareto optimal solutions. This leads to significant trade-offs and large areas of discontinuity driven by discrete changes in the list of optimal ingredients in the product. [ABSTRACT FROM AUTHOR]

Abstract: Chemical product design is concerned with the design of specialty products such as formulated products, specialty chemicals, etc. Chemical product design is becoming increasingly relevant to chemical engineers as chemical process industries (CPIs) are shifting away from the traditional commodity products to specialty products. In this article, the nature of the specialty product industry is discussed in detail. It is felt that this vital area is under-represented in Indian chemical engineering curricula and this has to be remedied immediately so that fresh chemical engineering graduates are able to adapt to the changing scenario. The teaching of chemical product design in other Universities abroad is considered and a discussion on our own experience at VIT University is provided. [Copyright &y& Elsevier]