Molecular Diffusion (Optional) PURPOSE: *DIFCOR-OIL, *DIFCOR-GAS, and *DIFCOR-AQU select a correlation type for the molecular diffusion option in oil, gas, and aqueous phase respectively. *DIFFC-OLL, *DIFFC-GAS and *DIFFC-AQU define coefficients that specify molecular diffusion rates in oil, gas, and aqueous phase respectively. *RESISTIVITY defines a resistivity factor for use with the molecular diffusion option. *TORPSDIFF, *TORNOPSDIFF and *TORNOPS2DIFF select different options controlling the tortuosity mode. FORMAT: *DIFCOR-OIL — *SIGMUND| *WILKE (‘en_het', ( ‘cr_he2',(...,) *DIFCOR-GAS — *SIGMUND Conher’, (or. he2’, (2.04) *DIFCOR-AQU — *W-SE (Con_aqut’, (‘cn_agqu2’,(...,) DIFFC-OIL pp? *DIFFC-GAS ig *DIFFC-AQU opt *RESISTIVITY resistivity factor *TORPSDIFF *TORNOPSDIFF *TORNOPS2DIFF DEFINITIONS: SIGMUND Specifies the Sigmund correlation for molecular diffusion. Applicable to oil and gas phases. *WILKE Specifies the Wilke-Chang correlation for oil phase molecular diffusion. MW-SE Specifies the Wilke-Chang (for dissolved hydrocarbon components) and Stokes-Einstein correlation (for other aqueous components) aqueous phase molecular diffusion. cn_he. ‘A series of optional quoted character strings to indicate which components’ diffusion coefficient in the oil or gas phase is to be calculated using the correlation selected, A maximum of ne component name strings may be specified where ng is the number of primary hydrocarbon components. If none of strings is present, the diffusion coefficients of all the components that can exist in the oil or gasphase are computed using the correlation selected. The character strings should match the input of *COMPNAME, cn_aqu. A series of optional character strings to indicate which components’ diffusion coefficient in the aqueous phase is to be calculated using the correlation selected. A maximum of (ne + ne.aqu) component name strings may be specified where ng is the number of primary hydrocarbon components and nc_aqu is the number of aqueous components excluding gaseous solutes. If none of the strings is present, the diffusion coefficients of all the components that can exist in the aqueous phase are computed using the correlation selected. The character strings should match the input of *COMPNAME and *COMPNAME- AQUEOUS. Note that for hydrocarbon components dissolved in the aqueous phase correlation of Wilke-Chang is used, while for the other components in aqueous phase correlation of Stokes-Einstein is used A vector of ng positive real numbers, where ng is the number of primary hydrocarbon components, that specity oil phase molecular diffusion coetticients in cm?/s, Note that these coefficients MUST have the unit cm?/sec no ma what unit system is used for the simulation. A vector of ne positive real numbers, where ng is the number of primary hydrocarbon components, that specify gas phase molecular diffusion coefficients in cm?/s. Note that these coefficients MUST have the unit cm?/sec no matter what unit system is used for the simulation. A vector of (ng*nc_aqu) positive real numbers, where ne is the number of primary hydrocarbon components and nc.aqu is the number of aqueous components excluding gaseous solutes. Correspondingly, the first ng numbers specify aqueous phase molecular diffusion coefficients in cm?/s, of primary hydrocarbon components (normally gaseous solutes) and the next nc_aqu numbers specity aqueous phase molecular diffusion coefficients in cm2/s of the aqueous components excluding the gaseous solutes, Note that these coefficients MUST have the unit cm?/sec no matter what unit system is used for the simulation, For non-*H20_INCLUDED runs, the molecular diffusion constant of water (H20) component in the aqueous phase is not required to be entered - it is set to zero internally. resistivity factor A value used in representing tortuosity effects.DEFAULTS: Optional keyword. The default is no inclusion of this molecular diffusion mechanism. The *TORNOPSDIFF tortuosity model is the default one, CONDITIONS: These keywords must be in the Fluid Model section, after the *MODEL and *NC keywords, EXPLANATION: These keywords activate modelling of molecular diffusion in the reservoir model. The parameters determining the amount of diffusion can be calculated by two different correlations for the oil phase, by a single correlation for the gas phase, and can be entered directly (always in cm2/sec) for the oil, gas and aqueous phases. he Sigmund method (Sismuna, 1976) for calculating the molecular diffusion [cm?/sec] is as follows. The binary diffusion coefficient between Components i and jin the mixture is: 2 DE, oh Di Dy = — 2 . (0.99589 + 0.096016 pyr — 0.22035 p32. + 0.032874 pf.) 7 with S macll! |e and po po, = ouoissasT¥? (1, 1)" Phe = Phe Pe Dis = 2,5 R MG In the above equations, the collision diameter jj and the collision integral aij of the Lennard-Jones potential are related to the component critical properties through the following equations (Reid et al, 1977) 1s 4 = (2.3551 — 0.08744) « (2) €; = kp (0.7915 + 0.1963 4) Tes oto; Tkp gy = SE yo +0.19300 exp (~0.47635 7; ( ( oy = Mz = 1.06306 (25 +1.03587 exp (—1.52996! Ts) +1.76474 exp (—3.89411 73)where kg is the Boltzmann's constant (= 13805E-16 ergs/k) The Wilke-Chang molecular diffusion coefficient [cm?/s] correlation is (Wilke and Chang, 1955 _ > with Mi, = — ve eM; 7.40E — 08(Mi, 08 Be ve ik The viscosity zg{cp] is calculated from the Lorentz, Bray, and Clark correlation, and the partial molar volume ‘of Component i at the boiling point, vpjicm?/mol], is estimated from the Tyn and Calus method (Reid et al, 197) Up; = 0.285 vb 48 where ve is the critical volume [cm3/mol] For the molecular diffusion coefficient correlation used for aqueous phase, gaseous solutes and dissolved electrolytes are treated differently. The molecular diffusion coefficients of the gaseous solutes are calculated using the modified Wilke-Chang correlation as above except for the solvent molecular weight Mj,. An associate factor « is applied to the water component in the calculation of My, DS mayM; wi T= te where, aj is chosen as 26 for the Hy0 component and 10 for the other components. For aqueous components (other than the dissolved hydrocarbon components), the Stokes-Einstein equation (Miller. 1924 is used to calculate diffusion coefficient: _ 10" keT Or pnts where, kg is the Boltzman constant 13806485279E-16 [g * cm + KY, Tis the temperature [K], wp is the phase viscosity [cp] and rjis the ion radius [A]. Here the ion radius is the half of the value specified using *ION-SIZE-AQUEOUS keyword. Note that the estimation obtained from the Stokes-Einstein equation may, in some cases, deviate significantly from the experimental data. In such cases, user may choose to input the diffusion coefficients from experimental data, or from a published source, like, CRC Handbook of Chemistry and Physics (Haynes, 2016) using *DIFFC-AQU keyword, Total dispersion is the mixing of fluids caused by diffusion, local velocity gradients, locally heterogeneous streamline lengths, and mechanical mixing (Lake, 1989). The dispersive flux Jj of Component i represented by a concentration y is given by: Te= = S54 PS DiseVyiey 1=1ynrymes k= 0, 9,0 E where the total dispersion tensor components are given by expressions of the form:Dijin = Uhm + Oke Te ois me OSy iu) OSs (ext = au) Dejikam = ‘Wher Uh rm "95% I] where Digis the diffusion coefficient discussed above. Fy is the formation resistivity factor, the aq and ae are the longitudinal and traverse dispersivity parameters for the dispersion model and yg is the viscosity, all for phase k. Keywords for controlling dispersion (that is, setting the longitudinal and tangential dispersivities) are presented in the Rock Fluid Properties section (*DISPERARRAY- ...). Only a single (phase-independent) resistivity factor F can be used in the simulator, and it is set using *RESISTIVITY. The tortuosity is the ratio of the true path length traveled by a particle flowing through the medium to the macroscopic distance it travels. If *TORPSDIFF is selected (which is the default if no *TOR. . .DIFF keyword appears), then the tortuosity of phase k. is related to the formation resistivity factor using the formula: N=PX GX Ss If *TORNOPSDIFF is selected, then rx = Fis used. *TORNOPS201FF is equivalent to using *TORNOPSDIFF and also replacing the term (¢ pe Se Dex Vuix) by (b5:DiseV (pevix)) in the expression for the flux Jie Note that when diffusion coefficients are being read in directly (*DTFFC-), they should be regarded as adjustable parameters that need to be tuned to give acceptable results. Indeed, laboratory values may not correspond to what is needed for large grid blocks used in reservoir simulation, Fully implicit runs may be required (*AIMSET *CON 3; See *AIMSET) when molecular diffusion is being modelled, Use of the keywords mentioned in this section may over-ride settings for *DERIVATIVEMETHOD. The diffusion coefficients for all the components in the oil, gas, and aqueous phases, as well as the correlation selected, if applicable, in a representative gridblock is written to the output print file when *OUTPRN *RES *ALL is specified.