Journal of the American Oil Chemists' Society

, Volume 88, Issue 2, pp 223–233 | Cite as

Phase Equilibrium and Optimization Tools: Application for Enhanced Structured Lipids for Foods

  • Moises Teles dos Santos
  • Galo A. C. Le Roux
  • Vincent Gerbaud
Original Paper


Solid–liquid phase equilibrium modeling of triacylglycerol mixtures is essential for lipids design. Considering the α polymorphism and liquid phase as ideal, the Margules 2-suffix excess Gibbs energy model with predictive binary parameter correlations describes the non ideal β and β′ solid polymorphs. Solving by direct optimization of the Gibbs free energy enables one to predict from a bulk mixture composition the phases composition at a given temperature and thus the SFC curve, the melting profile and the Differential Scanning Calorimetry (DSC) curve that are related to end-user lipid properties. Phase diagram, SFC and DSC curve experimental data are qualitatively and quantitatively well predicted for the binary mixture 1,3-dipalmitoyl-2-oleoyl-sn-glycerol (POP) and 1,2,3-tripalmitoyl-sn-glycerol (PPP), the ternary mixture 1,3-dimyristoyl-2-palmitoyl-sn-glycerol (MPM), 1,2-distearoyl-3-oleoyl-sn-glycerol (SSO) and 1,2,3-trioleoyl-sn-glycerol (OOO), for palm oil and cocoa butter. Then, addition to palm oil of Medium-Long-Medium type structured lipids is evaluated, using caprylic acid as medium chain and long chain fatty acids (EPA-eicosapentaenoic acid, DHA-docosahexaenoic acid, γ-linolenic-octadecatrienoic acid and AA-arachidonic acid), as sn-2 substitutes. EPA, DHA and AA increase the melting range on both the fusion and crystallization side. γ-linolenic shifts the melting range upwards. This predictive tool is useful for the pre-screening of lipids matching desired properties set a priori.


Triacylglycerols Structured lipids Solid–liquid equilibrium DSC Solid fat content Melting point Medium chain fatty acid Long chain fatty acid 

List of symbols


Enthalpy (kJ/mol)


Degree of isomorphism


Activity coefficient


Chemical potential (kJ/mol)

a, A

Binary interaction parameters


Molar heat capacity (kJ/mol)


Extensive Gibbs free energy (kJ)


Molar Gibbs free energy (kJ/mol)

\( \overline{g} \)

Partial molar Gibbs free energy (kJ/mol)


Extensive enthalpy (kJ)


Number of moles


Pressure (bar)


Molecule size parameter


Gas constant (kJ/mol K)


Specific entropy (kJ/mol K)


Temperature (K)


Molar volume (cm3/mol)


Sum of the carbon number


Absolute difference in carbon number


Molar fraction



Component i


Pure state


Melting state



Solid phase j


Number of components


Number of phases


Excess property




Phase p



We acknowledge the financial support received from The National Council for Scientific and Technological Development (CNPq-Brazil), Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES-Brazil) and the ALFA-II-400 FIPHARIA program (Europe).


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Copyright information

© AOCS 2010

Authors and Affiliations

  • Moises Teles dos Santos
    • 1
    • 2
    • 3
  • Galo A. C. Le Roux
    • 1
  • Vincent Gerbaud
    • 2
    • 3
  1. 1.Escola Politécnica, Laboratório de Simulação e Controle de ProcessosUniversidade de São PauloSão PauloBrazil
  2. 2.INP, UPS, LGC (Laboratoire de Génie Chimique)Université de ToulouseToulouse Cedex 04France
  3. 3.LGC (Laboratoire de Génie Chimique)CNRSToulouse Cedex 04France

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