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Structure-Property Maps based on σ -Profiles by COSMO-RS

Structure-Property Maps based on σ -Profiles by COSMO-RS. Jose Palomar. Graphical Representation for an A Priori Ionic Liquid Design Tool. Department of Chemical Engineering Universidad Autónoma de Madrid. COSMO-RS Symposium March 30th - April 1st, 2009.

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Structure-Property Maps based on σ -Profiles by COSMO-RS

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  1. Structure-Property Mapsbased on σ-Profiles by COSMO-RS Jose Palomar • Graphical Representation for anA Priori Ionic Liquid Design Tool Department of Chemical Engineering Universidad Autónoma de Madrid COSMO-RS Symposium March 30th - April 1st, 2009

  2. Ionic Liquid Simulation - Introduction i A Priori Ionic Liquid Design Tool - Development ii Structure-Property Maps - Proposal iii Contents

  3. Time Scale Thermodynamic Models month Site, enterprise week Molecular Dynamics QSPR day plants h process units Quantum Mechanics min single/multiphase systems s particles, thin films ms clusters ns molecules ps Length Scale mm mm m nm Km Ionic Liquid Simulation Chemical Supply Chain Charpentier, J-C. Chem. Eng. J. 2007, 134, 84 COSMO-RS Chemical Engineering

  4. HYPOTHESISA Priori Ionic Liquid Design Tool Computational Strategy Screening Prediction Method IL Selection IL Property Design Prediction Method Required Property IL Selection

  5. HYPOTHESISA Priori Ionic Liquid Design Tool Estimative Method COSMO-RS Property COSMO-RS Descriptor QSPR Neural Network Analysis QSPR: Quantitative Structure-Property Relationship

  6. Level II Ionic Liquid Design Tool 3 Level I Property Screening Tool 2 Level 0 COSMO-RS Descriptor 1 A Priori Ionic Liquid Design Tool DEVELOPMENT Development Stages 1. Palomar, J.; Ferro, V.R.; Torrecilla, J.S.; Rodriguez, F. Ind. Eng. Chem. Res.2007, 46, 6041. 2. Palomar, J.; Torrecilla, J.S.; Ferro, V.R.; Rodriguez, F. Ind. Eng. Chem. Res.2008, 47, 4523. 3. Palomar, J.; Torrecilla, J.S.; Ferro, V.R.; Rodriguez, F. Ind. Eng. Chem. Res.2009, 48, 2257.

  7. RESULTSA Priori Ionic Liquid Design Tool 1-Alkyl-3-methylimidazolium Chloride COSMO-RS σ-Profile EmimCl HxmimCl BmimCl Cation Description OmimCl COSMO-RS Descriptor Level 0

  8. RESULTSA Priori Ionic Liquid Design Tool 1-Butyl-3-methylimidazolium Salt COSMO-RS σ-Profile BmimBF4 BmimPF6 BmimCl Anion Description BmimBr Level 0 COSMO-RS Descriptor

  9. RESULTSA Priori Ionic Liquid Design Tool Level 0 COSMO-RS Descriptor Charge distribution area below σ-Profile : S σ-Profile (1-8) Novel COSMO-RS Molecular Descriptor • Descriptor features : A priori quantum-chemical parameter  Molecular size quantitative numerical indicator of IL Characteristic of the chemical nature of C+and A-  Additive parameters defined in a polarity range (±0.03 e/A2)

  10. C+ + A- Selection Required Properties? Molecular Structure Molecular Descriptor Sσ-profile QSPR YES QM COSMO NN NO DEVELOPMENTA Priori Ionic Liquid Design Tool Level 0 Level I − Screening Property Tool Level I  Classical QSPR Approach Level II  Multi Property NN Prediction

  11. RESULTSA Priori Ionic Liquid Design Tool NN Density Prediction Property = Ψ[Sσ-Profile(1-8)] New Cations New Anions NmimPF6 BmimDCN BpyrBF4 EmimCH3SO3  Classical QSPR Approach Level I • Density • Solubility (LLE) • Partition Coefficients Fluid Properties Data Set Cation: Mmim+, Emim+, Bmim+, Hmim+, Omim+ Anion: Cl-, Br-, BF4-, PF6-, FeCl4-, CF3SO3-, Tf2N-, CH3SO4- , C2H5SO4- Learning Sample Verification Sample 40 5

  12. RESULTSA Priori Ionic Liquid Design Tool NN Multiproperty Predictions Verification (5)+ Validation (4) samples NN Multiproperty Predictions Properties (1..n) = Ψ[Sσ-Profile(1-8)] NN Sσ-Profile QSPR Multi Property Prediction • Density • Solubility • Part. Coef.  Multi Property NN Prediction Level I • Density • Solubility (LLE) • Partition Coefficients Fluid Properties

  13. Required Property QSPR Molecular Descriptor Sσ-profile INN YES C+ + A- Selection Molecular Structure Solvent Property Required Properties? QM COSMO-RS NO DEVELOPMENTA Priori Ionic Liquid Design Tool Level 0 Level II − Ionic Liquid Design Tool Tailor-made IL  Sσ-Profile Prediction Level I  IL Selection Level II

  14. RESULTSA Priori Ionic Liquid Design Tool INN Predictions Verification (5) + Validation (4) samples  Sσ-Profile Prediction Level II • Density • Solubility (LLE) • Partition Coefficients Input Properties Inverse NN Predictions Sσ-Profile(1-8) = Ω (properties) Density INN QSPR Sσ-Profile Prediction Solubility Part. Coeff. Sσ-Profile

  15. Structure-Property MAPS based on σ-Profiles by COSMO-RS … the proposal

  16. σ-Profile Descriptor Charge Distribution Density (kg/m3) 1540 1470 1400 1330 1260 1190 1120 Charge distribution − σ polarity + - σ polarity + Density cation anion cation Concept IL Design Property Screening Chemical Structure Electronic Structure Chemical Structure Property Property Electronic Structure MAP MAP MAP www.themegallery.com,

  17. BmimTf2N 1530 kg/m3 Charge Distribution BmimCF3SO3 1400 kg/m3 Density BmimBF4 1270 kg/m3 −σ polarity + Density Concept IL Design Density σ-Profile Property Electronic Structure BmimCl 1230 kg/m3 MAP www.themegallery.com,

  18. Density LG Equilibrium LL Equilibrium Structure Property Maps Vapor Pressure Viscosity LV Equilibrium Applications Understanding IL Properties IL Selection ? Multicomponent IL mixtures Functionalised IL ? www.themegallery.com,

  19. … Thank you for your attention Structure-Property Mapsbased on σ-Profiles by COSMO-RS Jose Palomar Coworkers: Santiago Torrecilla Francisco Rodríguez Victor R. Ferro

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