Supporting information for: Characterization of Crude Oil by Real-component. Surrogates

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1 Supporting information for: Characterization of Crude Oil by Real-component Surrogates Anton M. Reiter, Thomas Wallek,, Philipp Mair-Zelenka, Matthäus Siebenhofer, and Peter Reinberger Institute of Chemical Engineering and Environmental Technology, NAWI Graz, Graz University of Technology, Graz, Austria, and OMV Refining & Marketing GmbH, Vienna, Austria Phone: +43 (0) Fax: +43 (0) In Table S1 the analysis data for the three different crude oils which are characterized with real components are given. This assay data contain the boiling range of each fraction, the associated degree of vaporization and the corresponding fraction density. The analysis data of the TBP-curve of the gasoline-like stream Gas-HDS is given in Table S2. The light ends analysis for all these plant feed streams is shown in Table S3. The parameters for the algebraic fit of the TBP-curves together with the fit standard error and the equations used are given in Table S5. The band for the density frame for component selection for each fraction together with the final weighting factors are given in Table S5 for the three crude oils. The band for the density frame for the stream Gas-HDS is given in Table S6. The final To whom correspondence should be addressed Institute of Chemical Engineering and Environmental Technology, NAWI Graz, Graz University of Technology, Graz, Austria OMV Refining & Marketing GmbH, Vienna, Austria S1

2 composition of the real component surrogates for all four feed streams is shown in Table S7. Finally the physical property data of the pseudo-components used is given in Table S8. Table S1: Analysis data of the crude oil crude oil fraction temperature range evaporation fraction measured density in in mass - % in kg/m R R R S2

3 Table S2: TBP-curve data for the stream Gas-HDS assay percent temperature assay percent temperature in mass % in in mass % in Table S3: Light end analysis of the feed streams content in mass-% R1 R2 R3 Gas-HDS Methane Ethane Propane i-butane n-butane i-pentane n-pentane S3

4 Table S4: Algebraic equations and parameters for the TBP-curves of the crude oil (Eq. 1) and Gas-HDS (Eq. 2) R1 R2 R3 Gas-HDS a b c d e f StdFitErr in T b (x) = a + c x0.5 e x 1 b x d x (1) T b (x) = a + b x + c x 2 + d x 3 + e x 4 + f x 5 (2) Table S5: Density differences to measured data for component selection band of the crude oil and corresponding density weighting factors in the objective function fraction density-differences density-factors R1 R2 R3 R1 R2 R3 1 ± 75 ±110 ± * ± 16 ± 19.5 ± ± 70 ± 80 ± /-80 ± 90 ± ± 150 ±200 ± * In the temperature range of for R1 and for R2 and R3 the density difference was reduce by a factor of 7 due to the high number of pure components Table S6: Density differences to measured data for component selection band for Gas-HDS temperature range in density difference in kg/m 3 IBP - 80 ± / FBP ± 5 S4

5 Table S7: Selected real components Methane Ethane Propane i-butane n-butane Mpropane Cyclobutane i-pentane n-pentane Cyclopentane Mbutane Mbutane Mpentane Mpentane n-hexane Mcyclopentan Mpentane ci3-MCC MCC Mbutane tr2ci4-MCC tr2ci3-MCC S5

6 244-Mhexane Mpentane Mhexane M3Epentane M3Epentane Mhexane Mhexane M-4Ehexane Mhexane Mhexane Mheptane M-3Ehexane M-5Eheptane i-Pheptane Moctane Moctane Moctane Eoctane Moctane Eoctane dicycloc n-decane n-bcychexane E-BZ S6

7 n-bbenzene Mdecane n-c Cyclodecane Pent-CC n-pentyl-bz iP-BZ n-c n-hexyl-bz iP-BZ n-heptyl-bz E-BZ i-BStyrene CC6-Octane n-octyl-bz Acebaphthlne PNaphthalen n-nonyl-bz n-c n-c10-cc n-decyl-bz n-c n-undecyl-bz n-c S7

8 n-dodecyl-bz n-c n-tridecylbz n-c n-ttrdecylbz n-c nC9Naphthal C10Naphthal n-c n-c n-c M-4Ehexane M-3Epentane Mpentane tr2-MCC sec-bcc Mpentane M-3Ehexane Mcycpentan Mpentane M-3Epentane Mhexane M3nPropylBZ M4nPropylBZ S8

9 5EmXylene EBenzene DiethylBZ Terpinolene t-decalin n-hex-cc iP-BZ p-t-b C2Benz E-BZ Penta-E-BZ Penta-M-BZ BiCycloHexyl p-i-pstyrene C E-Benz E-BZ DMNaphthal n-c C61234THyNa Mheptane Mheptane M-4Eheptane n-Pheptane M-5Eheptane S9

10 p-t-bstyrene Phenyl-CC DiPhenylC2# n-pentdec-bz tr3-MCC Mpentane Mheptane Mhexane Mhexane Mheptane Mheptane Moctane Mhexane Mheptane Mheptane Moctane Moctane Moctane Moctane Mnonane Mheptane Eheptane Ehexane Mnonane S10

11 44-Mheptane Eheptane Mnonane T-M-CC Indane mdiebenzene Hex-M-Benz TetPhC p-terphenyl m-terphenyl n-hexdecylbz n-c Di-E-CC p-cymene Cyclononane Mheptane Mnonane Spiro-C TriPhenylC R1 high R2 high R3 high NBP[0] NBP[0] S11

12 NBP[0] NBP[0] NBP[0] NBP[0] NBP[0] NBP[0] NBP[0] NBP[0] NBP[0] NBP[0] NBP[0] NBP[1] NBP[1] NBP[1] NBP[1] NBP[1] NBP[1] NBP[1] NBP[1] NBP[1] NBP[1] NBP[1] NBP[1] NBP[2] S12

13 NBP[2] NBP[2] NBP[2] NBP[2] NBP[2] NBP[2] NBP[2] NBP[2] NBP[2] NBP[2] NBP[2] NBP[2] NBP[2] Table S8: Defined pseudo components and property data NBP in MW in ρ in Tc in Pc in Vc in ω in g/mol kg/m 3 bar m 3 /kmol - R1 high NBP[0] NBP[0] NBP[0] NBP[0] NBP[0] S13

14 NBP in MW in ρ in Tc in Pc in Vc in ω in g/mol kg/m 3 bar m 3 /kmol - NBP[0] NBP[0] NBP[0] NBP[0] NBP[0] NBP[0] NBP[0] NBP[0] R2 high NBP[1] NBP[1] NBP[1] NBP[1] NBP[1] NBP[1] NBP[1] NBP[1] NBP[1] NBP[1] NBP[1] NBP[1] R3 high NBP[2] NBP[2] S14

15 NBP in MW in ρ in Tc in Pc in Vc in ω in g/mol kg/m 3 bar m 3 /kmol - NBP[2] NBP[2] NBP[2] NBP[2] NBP[2] NBP[2] NBP[2] NBP[2] NBP[2] NBP[2] NBP[2] NBP[2] S15

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