Challenges in the design of formulated products: multiscale process and product design

https://doi.org/10.1016/j.coche.2019.10.001Get rights and content

Highlights

  • Formulated are specialized products obtained by mixing ingredients.

  • Stages consist of identification of consumer needs, modelling and product built.

  • Optimization of the product depends on the process and the supply.

  • Integrated product, process and supply are required for sustainable design.

In this work we provide an overview of the current trend in process and product design as a multidisciplinary area within process system engineering. This problem shows a strong link between different fields including economics, marketing, molecular chemistry, physico-chemistry as well as process design and all the way up to ingredients and final products supply chain. While the different stages in product design have been studied one by one, recent efforts aim at the integrated product design, showing economic and environmental benefits. However, there is still a long way to go for the integrated product design problem that is of paramount importance in the case of formulated products where tradeoffs between product performance, environmental burden and cost can only be addressed from a global perspective.

Introduction

Consumer goods, from food to perfumes, are specialized products whose sales value depends on the perception of quality by society. The concept of quality is different from some products to others. For detergents, quality is given by cleanliness of clothes, for drugs their performance is assessed by their capability of curing or treating a disease, while for food it is the taste and nutritional properties. In recent years, many studies have analyzed the design of products from molecular design to specialized chemical products [1••,2, 3, 4,5,6]. Formulated products are a special category and are present in the food, agrochemicals, pharmaceutical, consumer products, [7,8,9,10,11••,12,13,14,15,16]. These products are typically manufactured by mixing a large number of ingredients. While they share the same production scheme as bulk chemicals, from the raw materials to their distribution, a larger number of agents are involved in their production. First of all, some raw materials for formulated products are functional molecules with a complex supply chain of their own. The production process itself is challenging, since the objective is that the product achieves properties that allow the consumer to select this product above others. These properties must be achieved while keeping production costs low, so that the product is economically competitive. Since customer needs change over time and with the place where products are sold, the optimization of the process becomes complex. The competition is fierce resulting in the need for an efficient distribution chain in both economic and environmental terms.

The design of chemical products consists of mainly three stages: a) Identification of the consumer needs. b) Translation of these needs into chemical/physical properties. c) Building and manufacturing a product that possesses these features [10,11••,12,13,14]. The formulated product and process design includes multiple fields of expertise, from biology and chemistry, to engineering, operation research and marketing and the need to address them all from a multiscale perspective due to the various space and time scales involved, integrating concepts of uncertainty and heuristics. As a result, product design has become a field of interest within chemical and process engineering because the principles that are involved are common with the expertise and skills developed within the field. Furthermore, society is more demanding than ever.

This work discusses and present the concepts, approaches and challenges to deal with the design of formulated products from the systems engineering point of view beyond traditional practices based on consumer tests and market analysis. Chemical and process engineering can play an important role because of the tools and methodologies at their disposal. The work is divided in three major sections including an overview of the market issues involved in process design, the mathematical modelling techniques that can be useful to address the problem that represents product design all the way from the right ingredients to the supply chain, not forgetting the production process and finally the challenges that the integrated product design problem poses on us.

Section snippets

Market evaluation

Products are market oriented. They aim at meeting the demand and expectations of consumers; therefore, they are driven by the market in terms of properties, features and price. In this section we comment on these issues and how they affect the design of a formulated product starting with the identification of the consumer needs.

Mathematical formulation of product design

Product design is an area within process system engineering that helps develop products in a systematic way, using chemistry, physics and engineering to provide the basis that characterizes the product properties so as to be able to engineer products but including concepts of operation research to address the market characteristics. To achieve that goal, mathematical optimization is a powerful tool and an umbrella to develop methods and models aiming at the design of products with desired

Challenges and future approaches: multiscale process and product design

The design of formulated products is a multidisciplinary problem requiring different skills from basic science and engineering to marketing, that presents not only different objectives that contradict each other, product prices versus performance, public acceptance, environmental and policy issues [89] and risks but also uncertainty at different levels, exogenous due to demand and/or supply [106] and endogenous due to the development of novel ingredients and technologies [20]. Furthermore,

Conflict of interest statement

Nothing declared.

References and recommended reading

Papers of particular interest, published within the period of review, have been highlighted as:

  • • of special interest

  • •• of outstanding interest

Acknowledgements

P&G and GIR PSEM3 USAL for funding the research.

References (113)

  • M.I. Höhn

    Relational Supply Contracts: Optimal Concessions in Return Policies for Continuous Quality Improvements

    (2010)
  • I.E. Calfa et al.

    Optimal procurement contract selection with price optimization under uncertainty for process networks

    Comput Chem Eng

    (2015)
  • Q. Liu et al.

    OptCAMD: an optimization-based framework and tool for molecular and mixture product design

    Comput Chem Eng

    (2019)
  • S. Dufal et al.

    Prediction of thermodynamic properties and phase behavior of fluids and mixtures with the SAFT-γ mie group-contribution equation of state

    J Chem Eng Data

    (2014)
  • J. Scheffczyk et al.

    COSMO-CAMD: a framework for optimization-based computer-aided molecular design using COSMO-RS

    Chem Eng Sci

    (2017)
  • L. Zhang et al.

    Generic mathematical programming formulation and solution for computer-aided molecular design

    Comput Chem Eng

    (2015)
  • R. Gani et al.

    A group contribution approach to computer‐aided molecular design

    AIChE J

    (1991)
  • J. Reymond

    The chemical space project

    Acc Chem Res

    (2015)
  • J.A. Klein et al.

    Computer aided mixture design with specified property constraints

    Comput Chem Eng

    (1992)
  • S. Cignitti et al.

    Computer-aided framework for design of pure, mixed and blended products

    Comput Aided Chem Eng

    (2015)
  • A. Duvedi et al.

    Designing environmentally safe refrigerants using mathematical programming

    Chem Eng Sci

    (1996)
  • Y.S. Cheng et al.

    An integrative approach to product development—a skin-care cream

    Comput Chem Eng

    (2009)
  • S. Kalakul et al.

    The chemical product simulator–ProCAPD

    Comput Aided Chem Eng

    (2017)
  • F. Tzirakis et al.

    Experimental measurement and assessment of equilibrium behaviour for phase change solvents used in CO2 capture

    Chem Eng Sci

    (2019)
  • E. Grant et al.

    Multi-objective computer-aided solvent design for selectivity and rate in reactions

    Comput Aided Chem Eng

    (2018)
  • J. Peña-Lamas et al.

    Optimal production of power from mid-temperature geothermal sources: scale and safety issues

    Energy Convers Manage

    (2018)
  • C. Audet et al.

    Pooling problem: alternate formulations and solution methods

    Manag Sci

    (2004)
  • X. Zhao et al.
  • B. Hernández et al.

    Bio-waste selection and blending for the optimal production of power and fuels via anaerobic digestion

    Chem Eng Res Des

    (2017)
  • G.P. McCormick

    Computability of global solutions to factorable nonconvex programs: part i‐convex underestimating problems

    Math Program

    (1976)
  • R. Vaidyanathan et al.

    Computer-aided synthesis of polymers and blends with target properties

    Ind Eng Chem Res

    (1996)
  • N. Churi et al.

    The optimal design of refrigerant mixtures for a two-evaporator refrigeration system

    Comput Chem Eng

    (1997)
  • E. Conte et al.

    Chemicals-based formulation design: virtual experimentations

    21st ESCAPE

    (2011)
  • T. Morillon

    Mise en place de standards technologiques pour la maîıtrise des pertes de rendement en face externe de veine de turbine haute pression. PhD

    (2009)
  • V. De la Cruz et al.

    Integrated synthesis of biodiesel, bioethanol, ibutene and glycerol ethers from algae

    Ind Eng Chem Res

    (2014)
  • G. Galan et al.

    Integrated renewable production of ETBE from switchgrass

    ACS Sustain Chem Eng

    (2019)
  • I. Giannoccaro

    Centralized vs. decentralized supply chains: the importance of decision maker's cognitive ability and resistance to change

    Ind Market Manag

    (2018)
  • G.K.D. Saharidis

    Supply Chain optimization: centralized vs decentralized planning and scheduling

  • D. Yue et al.

    Game-theoretic modeling and optimization of multi-echelon supply chain design and operation under Stackelberg game and market equilibrium

    Comput Chem Eng

    (2014)
  • W.A. Marvin et al.

    Economic optimization of a lignocellulosic biomass-to-ethanol supply chain

    Chem Eng Sci

    (2012)
  • W.A. Marvin et al.

    Biorefinery location and technology selection through supply chain optimization

    Ind Eng Chem Res

    (2013)
  • L. Cucek et al.

    Large-scale biorefinery supply network – case study of the European union

    Comput Aided Chem Eng

    (2014)
  • S. Terrazas-Moreno et al.

    An efficient method for optimal design of large-scale integrated chemical production sites with endogenous uncertainty

    Comput Chem Eng

    (2012)
  • E.L. Cussler et al.

    Designing chemical products requires more knowledge of percepetion

    AIChE J

    (2010)
  • J. Uhlemann et al.

    Product design and process engineering using the example of flavors

    Chem Eng Technol

    (2009)
  • B.V. Smith et al.

    Integrative chemical product design strategies: reflecting industry trends and challenges

    Comput Chem Eng

    (2010)
  • S. Siddhaye et al.

    Design of novel pharmaceutical products via combinatorial optimization

    Comput Chem Eng

    (2000)
  • F.P. Bernardo et al.

    Integrated process and product design optimization: a cosmetic emulsion application

    Comput Aided Chem Eng

    (2005)
  • M. Korichi et al.

    Computer aided aroma design I–molecular knowledge framework

    Chem Eng Process Process Intensif

    (2008)
  • M. Bagajewicz et al.

    Product design in price-competitive markets: a case study of a skin moisturizing lotion

    AIChE J

    (2011)
  • Cited by (26)

    • Optimal design and experimental validation of emulsified cosmetic products: A multiscale approach

      2024, Chemical Engineering and Processing - Process Intensification
    • An industrial and chemical engineering perspective on the formulation of active ingredients in pharmaceuticals and agrochemicals

      2022, Current Opinion in Chemical Engineering
      Citation Excerpt :

      To make all this happens and harness the power of computers appropriately, chemical engineering must also extend its experimental and theoretical natural science base in areas such as solids processing and product performance, and the characterization thereof, especially for multicomponent mixtures. It is recognized that chemical engineering plays a vital role in product design [1,2•,4••]. Yet, this 3rd paradigm has not yet accomplished all that was foreseen, or hoped for, a decade ago [10].

    • Machine learning for multiscale modeling in computational molecular design

      2022, Current Opinion in Chemical Engineering
      Citation Excerpt :

      The functionality and efficiency of chemical products and processes are typically considered in later design stages due to the high sensitivity between molecular descriptors and product/process variables [3,4••]. For that reason and the fact that that the evaluation of all product/process alternatives is not practically feasible, optimal products and processes may be excluded [5,6••]. Therefore, there is an urgent need for frameworks integrating multiple facets of molecular design along with uncertainty reduction in multiscale CMD problems.

    View all citing articles on Scopus
    View full text