Skip to main content

Enterprise Decision-making Framework for Chemical Product Design in Integrated Biorefineries


Biomass utilisation is identified as a promising solution to minimise society’s dependency on fossil fuels for energy generation. By employing the concept of integrated biorefinery, biomass can be converted into power, heat and value-added products in a sustainable and efficient way. To date, biomass can be converted into a spectrum of products with the availability of various biomass conversion pathways. Due to the substantial amount of potential products and conversion technologies, design of chemical products and processing routes in integrated biorefinery has become more challenging. Furthermore, consumer-driven chemical product design has gained magnificent attention in chemical industry, owing to the shifting of market from commodity products to high-value-added products. As a result, the task of chemical product design that is traditionally dedicated to chemists has nowadays become a multifaceted process that requires collective efforts from various fields. In this work, a framework is proposed to facilitate the decision-making involved in the overall chemical product design and production process by integrating four major organisational units of an enterprise: corporate unit, business unit, research and development (R&D) unit and production unit. The corporate unit is responsible for the enterprise goal line setting for the entire chemical product design and production process, the business unit performs detailed analysis on the existing market, the R&D unit is in charge of the design of chemical product that fulfils the customers’ needs while the production unit produces the chemical product. As a whole, the cooperation between these major organisational units of an enterprise design product that fulfils product needs, determines conversion pathways to produce the product from biomass and identifies product demand and price while fulfilling the enterprise goals. To illustrate the proposed methodology, a case study on the design of dry-cleaning solvent from palm-based biomass is presented.

This is a preview of subscription content, access via your institution.

Fig. 1
Fig. 2
Fig. 3
Fig. 4



computer-aided molecular design


empty fruit bunch

GC :

group contribution


greenhouse gas


global warming potential


mixed-integer linear programming


mixed-integer nonlinear programming


nonlinear programming


net present value

A P :

price of new chemical product

A C :

price of competitor’s product

T P :

demand of new chemical product

T C :

demand of competitor’s product

Y :

total market size for chemical product

ρ :

parameter for elasticity of substitution

α :

parameter for customers’ awareness

β :

parameter for customers’ preference

λ P :

consumers’ preference function of new product

λ C :

consumers’ preference function of competitor’s product

V p :

target property value for property p

v L p :

lower limit for product target property p

v U p :

upper limit for product target property p

N i :

number of occurrence of first order group of type-i

M j :

number of occurrence of second order group of type-j

O k :

number of occurrence of third order group of type-k

C i :

contribution of the first order group of type-i

D j :

contribution of the second order group of type-j

E k :

contribution of the third order group of type-k

x i :

valence of molecular group i

g :

coefficient for types of molecular group i

B Bio b :

available total flowrate of biomass feedstock b

Q :

biomass conversion pathway


biomass upgrading pathway respectively

s :

intermediate product pathway q, RIbqs


final product generated

R I bqs :

conversion rate of biomass conversion pathway q

R II sqs :

conversion rate of biomass upgrading pathway q

T Inter s :

total production rate of intermediate product

T Prod s :

total production rate of final product

logK ow :

octanol-water partition coefficient

δ :

Hildebrand solubility

η :


T b :

boiling point

T f :

flash point

logLC 50 :

lethal concentration

GP Total :

gross profit


total annualised cost


total annualised capital cost


total annualised operating cost while


capital recovery factor

G Prod s :

cost of product s

G Bio b :

cost of biomass feedstock b

G Cap bq :

capital cost for conversion of biomass b

G Opr bq :

operating costs for conversion of biomass b

G Cap sq :

capital cost for conversion of intermediate s

G Opr sq :

operating costs for conversion of intermediate s

EB :

incremental environmental burden

PF P :

potency factor for product of a conversion pathway

PF R :

potency factor for reactant of a conversion pathway


  • Ambrose D (1978) Correlation and estimation of vapour-liquid critical properties: I, critical temperatures of organic compounds, volume 1. National Physical Laboratory, Teddington

    Google Scholar 

  • Andiappan V, Ko ASY, Lau VWS, Ng LY, Ng RTL, Chemmangattuvalappil NG, Ng DKS (2014) Synthesis of sustainable integrated biorefinery via reaction pathway synthesis: economic, incremental enviromental burden and energy assessment with multiobjective optimization. AICHE J 61:132–146

    Article  Google Scholar 

  • Bagajewicz M (2007) On the role of microeconomics, planning, and finances in product design. AICHE J 53(12):3155–3170

    Article  Google Scholar 

  • Ben-Iwo J, Manovic V, Longhurst P (2016) Biomass resources and biofuels potential for the production of transportation fuels in Nigeria. Renew Sust Energ Rev 63:172–192

    Article  Google Scholar 

  • Bridgwater AV (2003) Renewable fuels and chemicals by thermal processing of biomass. Chem Eng J 91(2–3):87–102

    Article  Google Scholar 

  • Chemmangattuvalappil N, Solvason C, Bommareddy S, Eden M (2010) Reverse problem formulation approach to molecular design using property operators based on signature descriptors. Comput Chem Eng 34(12):2062–2071

    Article  Google Scholar 

  • Cheng Y, Lam K, Ng K, Ko R, Wibowo C (2009) An integrative approach to product development—a skin-care cream. Comput Chem Eng 33(5):1097–1113

    Article  Google Scholar 

  • Cheng Y, Fung K, Ng K, Wibowo C (2016) Economic analysis in product design—a case study of a TCM dietary supplement. Chin J Chem Eng 24(1):202–214

    Article  Google Scholar 

  • Cherubini F (2010) The biorefinery concept: using biomass instead of oil for producing energy and chemicals. Energy Convers Manag 51(7):1412–1421

    Article  Google Scholar 

  • Churi N, Achenie L (1996) Novel mathematical programming model for computer aided molecular design. Ind Eng Chem Res 35(10):3788–3794

    Article  Google Scholar 

  • Conte E, Martinho A, Matos HA, Gani R (2008) Combined group-contribution and atom connectivity index-based methods for estimation of surface tension and viscosity. Ind Eng Chem Res 47:7940–7954

    Article  Google Scholar 

  • Covert T, Greenstone M, Knittel C (2016) Will we ever stop using fossil fuels? J Econ Perspect 30(1):117–138

    Article  Google Scholar 

  • Cussler E, Moggridge G (2001) Chemical product design. Cambridge University Press, Cambridge

    Google Scholar 

  • Dansereau LP, El-Halwagi M, Mansoornejad B, Stuart P (2014) Framework for margins-based planning: forest biorefinery case study. Comput Chem Eng 63:34–50

    Article  Google Scholar 

  • Eden MR, Jørgensen SB, Gani R, El-Halwagi MM (2004) A novel framework for simultaneous separation process and product design. Chem Eng Process Process Intensif 43(5):595–608

    Article  Google Scholar 

  • Fernando S, Adhikari S, Chandrapal C, Murali N (2006) Biorefineries: current status, challenges, and future direction. Energy Fuel 20(4):1727–1737

    Article  Google Scholar 

  • Friedler F, Tarjan K, Huang Y, Fan L (1993) Graph-theoretic approach to process synthesis: polynomial algorithm for maximal structure generation. Comput Chem Eng 17(9):929–942

    Article  Google Scholar 

  • Fung K, Ng K (2003) Product-centered processing: pharmaceutical tablets and capsules. AICHE J 49(5):1193–1215

    Article  Google Scholar 

  • Fung H, Wibowo C, Ng K (2007) Product-centered process synthesis and development: detergents. Computer aided chemical. Engineering 23:239–274

    Google Scholar 

  • Fung K, Ng K, Zhang L, Gani R (2016) A grand model for chemical product design. Comput Chem Eng 91:15–27

    Article  Google Scholar 

  • Gani R, O'Connell J (2001) Properties and CAPE: from present uses to future challenges. Comput Chem Eng 25(1):3–14

    Article  Google Scholar 

  • Gani R, Nielsen B, Fredenslund A (1991) A group contribution approach to computer-aided molecular design. AICHE J 37:1318–1332

    Article  Google Scholar 

  • Garcia DJ, You F (2015) Multiobjective optimization of product and process networks: general modeling framework, efficient global optimization algorithm, and case studies on bioconversion. AICHE J 61(2):530–554

    Article  Google Scholar 

  • Gebreslassie B, Slivinsky M, Wang B, You F (2013) Life cycle optimization for sustainable design and operations of hydrocarbon biorefinery via fast pyrolysis, hydrotreating and hydrocracking. Comput Chem Eng 50:71–91

    Article  Google Scholar 

  • Gnansounou E, Dauriat A (2010) Techno-economic analysis of lignocellulosic ethanol: a review. Bioresour Technol 101(13):4980–4991

    Article  Google Scholar 

  • Griffin A, Hauser JR (1996) Integrating R& D and marketing: a review and analysis of the literature. J Prod Innov Manag 13(3):191–215

    Article  Google Scholar 

  • Gupta V, Tuohy M (2013) Biofuel technologies. Springer, Berlin

    Book  Google Scholar 

  • Halasz L, Povoden G, Narodoslawsky M (2005) Sustainable processes synthesis for renewable resources. Resour Conserv Recycl 44(3):293–307

    Article  Google Scholar 

  • Harper PM, Gani R, Kolar P, Ishikawa T (1999) Computer-aided molecular design with combined molecular modeling and group contribution. Fluid Phase Equilib 158–160:337–347

    Article  Google Scholar 

  • Hechinger M, Voll A, Marquardt W (2010) Towards an integrated design of biofuels and their production pathways. Comput Chem Eng 34(12):1909–1918

    Article  Google Scholar 

  • Heintz J, Belaud J, Gerbaud V (2014) Chemical enterprise model and decision-making framework for sustainable chemical product design. Comput Ind 65(3):505–520

    Article  Google Scholar 

  • Hostrup M, Harper P, Gani R (1999) Design of environmentally benign processes: integration of solvent design and separation process synthesis. Comput Chem Eng 23(10):1395–1414

    Article  Google Scholar 

  • Hukkerikar AS, Sarup B, Ten Kate A, Abildskov J, Sin G, Gani R (2012a) Group-contribution+ (GC+) based estimation of properties of pure components: improved property estimation and uncertainty analysis. Fluid Phase Equilib 321:25–43

    Article  Google Scholar 

  • Hukkerikar AS, Kalakul S, Sarup B, Young DM, Sin G, Gani R (2012b) Estimation of environment-related properties of chemicals for design of sustainable processes: development of group-contribution+ (GC+) property models and uncertainty analysis. J Chem Inf Model 52:2823–2839

    Article  Google Scholar 

  • Jugend D, da Silva SL (2012) Integration in new product development: case study in large Brazilian high-technology company. J Technol Manag Innov 7(1):52–63

    Article  Google Scholar 

  • Karunanithi AT, Achenie LEK, Gani R (2006) A computer-aided molecular design framework for crystallization solvent design. Chem Eng Sci 61:1247–1260

    Article  Google Scholar 

  • Klass D (1998) Biomass for renewable energy, fuels, and chemicals. Academic Press, San Diego

    Google Scholar 

  • Kokossis AC, Yang A (2010) On the use of systems technologies and a systematic approach for the synthesis and the design of future biorefineries. Comput Chem Eng 34:1397–1405

    Article  Google Scholar 

  • Martinez-Hernandez E, Sadhukhan J, Campbell G (2013) Integration of bioethanol as an in-process material in biorefineries using mass pinch analysis. Appl Energy 104:517–526

    Article  Google Scholar 

  • Mohan T, El-Halwagi M (2006) An algebraic targeting approach for effective utilization of biomass in combined heat and power systems through process integration. Clean Techn Environ Policy 9(1):13–25

    Article  Google Scholar 

  • Motghare K, Rathod A, Wasewar K, Labhsetwar N (2016) Comparative study of different waste biomass for energy application. Waste Manag 47:40–45

    Article  Google Scholar 

  • Ng K (2004) MOPSD: a framework linking business decision-making to product and process design. Comput Chem Eng 29(1):51–56

    Article  Google Scholar 

  • Ng DKS (2010) Automated targeting for the synthesis of an integrated biorefinery. Chem Eng J 162(1):67–74

    Article  Google Scholar 

  • Ng LY, Andiappan V, Chemmangattuvalappil NG, Ng DKS (2015a) Novel methodology for the synthesis of optimal biochemicals in integrated biorefineries via inverse design techniques. Ind Eng Chem Res 54:5722–5735

    Article  Google Scholar 

  • Ng LY, Andiappan V, Chemmangattuvalappil NG, Ng DKS (2015b) A systematic methodology for optimal mixture design in an integrated biorefinery. Comput Chem Eng 81:288–309

    Article  Google Scholar 

  • Odele O, Macchietto S (1993) Computer aided molecular design: a novel method for optimal solvent selection. Fluid Phase Equilib 82:47–54

    Article  Google Scholar 

  • Onasch J (2017) From perchloroethylene dry cleaning to professional wet cleaning: making the health and business case for reducing toxics. J Environ Health 79(6):E1–E7

    Google Scholar 

  • Palmeri L, Barausse A, Jørgensen SE (2014) Ecological processes handbook. CRC Press, Boca Raton

    Google Scholar 

  • Papadopoulos AI, Linke P (2005) A unified framework for integrated process and molecular design. Chem Eng Res Des 83:674–678

    Article  Google Scholar 

  • Pokoo-Aikins G, Nadim A, El-Halwagi M, Mahalec V (2009) Design and analysis of biodiesel production from algae grown through carbon sequestration. Clean Techn Environ Policy 12(3):239–254

    Article  Google Scholar 

  • Sammons N, Eden M, Yuan W, Cullinan H, Aksoy B (2007) A flexible framework for optimal biorefinery product allocation. Environ Prog 26(4):349–354

    Article  Google Scholar 

  • Sammons N, Yuan W, Eden M, Aksoy B, Cullinan H (2008) Optimal biorefinery product allocation by combining process and economic modeling. Chem Eng Res Des 86(7):800–808

    Article  Google Scholar 

  • Santibañez-Aguilar J, Morales-Rodriguez R, González-Campos J, Ponce-Ortega J (2011) Stochastic design of biorefinery supply chains considering economic and environmental objectives. J Clean Prod 136:224–245

    Article  Google Scholar 

  • Shastri Y, Hansen A, Rodríguez L, Ting KC (2014) Engineering and science of biomass feedstock production and provision. Springer, New York

    Book  Google Scholar 

  • Smith R, Eppinger S (1997) A predictive model of sequential iteration in engineering design. Manag Sci 43(8):1104–1120

    Article  MATH  Google Scholar 

  • Svensson E, Harvey S (2011) Pinch analysis of a partly integrated pulp and paper mill. World renewable energy congress 2011, Linköping Electronic Conference Proceedings, pp 1521–1528

  • Tay D, Ng DKS, Kheireddine H, El-Halwagi M (2011) Synthesis of an integrated biorefinery via the C–H–O ternary diagram. Clean Techn Environ Policy 13(4):567–579

    Article  Google Scholar 

  • Ulrich KT, Eppinger SD (2008) Product design and development. McGraw Hill, New York

    Google Scholar 

  • Villadsen J (1997) Putting structure into chemical engineering proceedings of an industry/university conference. Chem Eng Sci 52(17):2857–2864

    Article  Google Scholar 

  • Wibowo C, Ng K (2001) Product-oriented process synthesis and development: creams and pastes. AICHE J 47(12):2746–2767

    Article  Google Scholar 

  • Wibowo C, Ng K (2002) Product-centered processing: manufacture of chemical-based consumer products. AICHE J 48(6):1212–1230

    Article  Google Scholar 

  • Yerak B (2017) Dry cleaners, seeking new ways to survive, take inspiration from restaurants and retail Chicago Tribune http://wwwchicagotribunecom/business/ct-dry-cleaning-industry-washing-up-0326-biz-20170324-storyhtml Assessed 24 May 2017

  • Zamboni A, Bezzo F, Shah N (2009) Spatially explicit static model for the strategic design of future bioethanol production systems. 2. Multi-objective environmental optimization. Energy Fuel 23(10):5134–5143

    Article  Google Scholar 

Download references


The financial supports from the Ministry of Education, Malaysia, through LRGS grant (Program code: LRGS/2013/UKM-UNMC/PT/05) and Universiti Tunku Abdul Rahman (UTAR) through UTAR Research Fund (Project Number: IPSR/RMC/UTARRF/2016-C2/N02) are gratefully acknowledged.

Author information

Authors and Affiliations


Corresponding author

Correspondence to Lik Yin Ng.

Ethics declarations

Conflict of Interests

The authors declare that they have no conflict of interest.

Rights and permissions

Reprints and Permissions

About this article

Verify currency and authenticity via CrossMark

Cite this article

Lai, Y.Y., Yik, K.C.H., Hau, H.P. et al. Enterprise Decision-making Framework for Chemical Product Design in Integrated Biorefineries. Process Integr Optim Sustain 3, 25–42 (2019).

Download citation

  • Received:

  • Revised:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI:


  • Product design
  • Integrated biorefinery
  • Integrated product and process design
  • Decision-making
  • Enterprise