Chemically Authentic Surrogate Mixture Model for the Thermophysical Properties of a Coal-Derived Liquid Fuel

We developed a surrogate mixture model to represent the physical properties of a coal-derived liquid fuel using only information obtained from a gas chromatography−mass spectrometry analysis of the fuel and a recently developed “advanced distillation curve”. We then predicted the density, speed of sound, and viscosity of the fuel and compared them to limited experimental data. The surrogate contains five components (n-propylcyclohexane, trans-decalin, α-methyldecalin, bicyclohexane, and n-hexadecane), yet comparisons to limited experimental data demonstrate that the model is able to represent the density, sound speed, and viscosity to within 1, 4, and 5%, respectively.

[1]  I. Marrucho,et al.  Viscosity and Liquid Density of Asymmetric Hydrocarbon Mixtures , 2003 .

[2]  Thomas J. Bruno,et al.  Enthalpy of combustion of fuels as a function of distillate cut : Application of an advanced distillation curve method , 2006 .

[3]  James F. Ely,et al.  Prediction of viscosity of refrigerants and refrigerant mixtures , 1992 .

[4]  Marcia L. Huber,et al.  Model for the Viscosity and Thermal Conductivity of Refrigerants, Including a New Correlation for the Viscosity of R134a , 2003 .

[5]  Thomas J. Bruno,et al.  Application of a Composition-Explicit Distillation Curve Metrology to Mixtures of Jet-A and S-8 , 2008 .

[6]  Thomas J. Bruno,et al.  Improvements in the measurement of distillation curves. 4. Application to the aviation turbine fuel Jet-A , 2007 .

[7]  I. Mokbel,et al.  Vapor pressures of 12 alkylcyclohexanes, cyclopentane, butylcyclopentane and trans-decahydronaphthalene down to 0.5 Pa. Experimental results, correlation and prediction by an equation of state , 1995 .

[8]  D. L. Hogenboom,et al.  Viscosity of Several Liquid Hydrocarbons as a Function of Temperature, Pressure, and Free Volume , 1967 .

[9]  Marcia L. Huber,et al.  Transport properties of n-dodecane , 2004 .

[10]  Tim Edwards,et al.  Surrogate Mixtures to Represent Complex Aviation and Rocket Fuels , 2001 .

[11]  H. M. Huffman,et al.  Low-temperature Thermal Data for the Nine Normal Paraffin Hydrocarbons from Octane to Hexadecane , 1954 .

[12]  J. O. Smith,et al.  Evaluation of Pure Hydrocarbons as Jet Fuels , 1962 .

[13]  W. D. Good,et al.  Heat capacities, enthalpy increments, phase transitions, and derived thermodynamic functions for the condensed phases of bicyclohexyl between the temperatures 6 K and 440 K , 1998 .

[14]  S. J. Ball,et al.  Speed of Sound of n-Hexane and n-Hexadecane at Temperatures Between 298 and 373 K and Pressures up to 100 MPa , 2001 .

[15]  R. Kobayashi,et al.  Vapor pressure measurements of diphenylmethane, thianaphthene, and bicyclohexyl at elevated temperatures , 1980 .

[16]  F. Rossini,et al.  Physical Properties of n-Hexadecane, n-Decylcyclopentane, n-Decylcyclohexane, 1-Hexadecene and n-Decylbenzene , 1954 .

[17]  Robert D. Chirico,et al.  ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept, 2. Equations of State on Demand and Dynamic Updates over the Web , 2007, J. Chem. Inf. Model..

[18]  T. Bruno,et al.  A Surrogate Mixture Model for the Thermophysical Properties of Synthetic Aviation Fuel S-8 , 2008 .

[19]  S. Klein,et al.  An extended corresponding states model for the thermal conductivity of refrigerants and refrigerant mixtures , 2000 .

[20]  Eric W. Lemmon,et al.  Thermodynamic Properties of n-Dodecane , 2004 .

[21]  A. Weissler.  Ultrasonic Investigation of Molecular Properties of Liquids. IV. Cyclic Compounds , 1949 .

[22]  Thomas J. Bruno,et al.  Improvements in the measurement of distillation curves. 1. A composition-explicit approach , 2006 .

[23]  F. Howard,et al.  Synthesis, Purification, and Physical Properties of Seven Twelve-Carbon Hydrocarbons , 1963, Journal of research of the National Bureau of Standards. Section A, Physics and chemistry.

[24]  T. Bruno,et al.  Advanced distillation curve measurement: Application to a bio-derived crude oil prepared from swine manure , 2008 .

[25]  K. J. Young,et al.  Transport properties of nonelectrolyte liquid mixtures—V. Viscosity coefficients for binary mixtures of benzene plus alkanes at saturation pressure from 283 to 393 K , 1981 .

[26]  E. Eckert,et al.  Extended Utilization of the Characterization of Petroleum Mixtures Based on Real Components , 2005 .

[27]  M. Fenske,et al.  Measurement and Correlation of Vapor Pressure Data for High Boiling Hydrocarbons , 1955 .

[28]  Andre Peneloux,et al.  A consistent correction for Redlich-Kwong-Soave volumes , 1982 .

[29]  Thomas J. Bruno,et al.  Corrosivity of Fluids as a Function of the Distillate Cut: Application of an Advanced Distillation Curve Method , 2007 .

[30]  Eric W. Lemmon,et al.  Equations of State for Mixtures of R-32, R-125, R-134a, R-143a, and R-152a , 2004 .

[31]  Thomas J. Bruno,et al.  Composition-explicit distillation curves of aviation fuel JP-8 and a coal-based jet fuel , 2007 .

[32]  S. Murakami,et al.  Thermodynamic properties of decalins mixed with hexane isomers at 298.15 K. II. Excess volumes and isentropic compressibilities , 1989 .

[33]  Thomas J. Bruno,et al.  Advanced Distillation Curve Measurement with a Model Predictive Temperature Controller , 2006 .

[34]  E. Aicart,et al.  Speed of sound in and isothermal compressibility and isobaric expansivity of pure liquids at 298.15 K , 1986 .

[35]  D. Friend,et al.  Prediction of the thermal conductivity of refrigerants and refrigerant mixtures , 1992 .

[36]  D. Peng,et al.  A New Two-Constant Equation of State , 1976 .

[37]  Ho-mu Lin,et al.  Densities of Binary Mixtures of Hexadecane with m-Xylene and Tetralin from 333 K to 413 K and Pressures up to 30 MPa , 1998 .

[38]  I. Golubev.  Viscosity of gases and gas mixtures : a handbook : (Vyazkost' gazov i gazovykh smesei(spravochnoe rukovodstvo)) , 1970 .

[39]  Roland Span,et al.  Equations of State for Technical Applications. I. Simultaneously Optimized Functional Forms for Nonpolar and Polar Fluids , 2003 .

[40]  Howard J. M. Hanley,et al.  Prediction of transport properties. 2. Thermal conductivity of pure fluids and mixtures , 1983 .

[41]  T. Bruno,et al.  Experimental test of the Sydney Young equation for the presentation of distillation curves , 2008 .

[42]  K. J. Young,et al.  Transport properties of nonelectrolyte liquid mixtures—I. Viscosity coefficients for n-alkane mixtures at saturation pressure from 283 to 378 K , 1980 .

[43]  C. Boned,et al.  The effect of stereoisomerism on dynamic viscosity: A study of cis-decalin and trans-decalin versus pressure and temperature , 2003 .

[44]  R. A. Aziz,et al.  Empirical Equations to Calculate 16 of the Transport Collision Integrals Ω(l, s)* for the Lennard‐Jones (12–6) Potential , 1972 .

[45]  Thomas J. Bruno,et al.  Improvements in the measurement of distillation curves. 3. Application to gasoline and gasoline + methanol mixtures , 2007 .

[46]  S. Todd,et al.  The Low-Temperature Thermodynamic Properties of Naphthalene, l-Methylnaphthalene, 2-Methylnaphthalene, 1,2,3,4-Tetrahydronaphthalene,trans-Decahydronaphthalene and cis-Decahydronaphthalene , 1957 .

[47]  K. R. Harris,et al.  The temperature and density dependence of the self-diffusion coefficient of n-hexadecane , 1992 .

[48]  S. Klein,et al.  An improved extended corresponding states method for estimation of viscosity of pure refrigerants and mixtures , 1997 .

[49]  M. Fenske,et al.  n-Decane–trans-Decahydronaphthalene. Binary Mixture for Determining Efficiencies of Fractionating Columnc Operating at Reduced Pressures. , 1950 .

[50]  F. R. Groves,et al.  Measurement of vapor—liquid equilibrium for binary systems containing polynuclear aromatic compounds , 1991 .

[51]  H. Saint-Guirons,et al.  Pressure (1-1000 bars) and temperature (20-100.degree.C) dependence of the viscosity of liquid hydrocarbons , 1986 .

[52]  Y. Neruchev,et al.  Temperature Dependence of the Speed of Sound, Densities, and Isentropic Compressibilities of Hexane + Hexadecane in the Range of (293.15 to 373.15) K , 2005 .

[53]  C. Geankoplis.  Transport processes and unit operations , 1978 .

[54]  Delanie Lamprecht,et al.  Fischer-Tropsch Fuel for Use by the U.S. Military as Battlefield-Use Fuel of the Future , 2007 .

[55]  H. Saint-Guirons,et al.  Pressure (1- 1000 bars) and Temperature (20- 100 ° C) Dependence of the Viscosity of Liquid Hydrocarbons , 1986 .

[56]  K. E. Starling,et al.  Generalized multiparameter correlation for nonpolar and polar fluid transport properties , 1988 .

[57]  S. Garg,et al.  Heat capacities and densities of liquid n-octane, n-nonane, n-decane, and n-hexadecane at temperatures from 318.15 K to 373.15 K and at pressures up to 10 MPa , 1991 .

[58]  C. Peters,et al.  Phase equilibria of (methane + n-hexadecane) and (p, Vm, T) of n-hexadecane , 1985 .

[59]  Eric W. Lemmon,et al.  A New Functional Form and New Fitting Techniques for Equations of State with Application to Pentafluoroethane (HFC-125) , 2005 .

[60]  J. D. Isdale,et al.  Transport properties of nonelectrolyte liquid mixtures—II. Viscosity coefficients for the n-hexane + n-hexadecane system at temperatures from 25 to 100‡C at pressures up to the freezing pressure or 500 MPa , 1980 .

[61]  Howard J. M. Hanley,et al.  Prediction of transport properties. 1. Viscosity of fluids and mixtures , 1981 .

[62]  M. Huber,et al.  Measurement and Correlation of the Thermal Conductivity of Methylcyclohexane and Propylcyclohexane from (300 to 600) K at Pressures to 60 MPa , 2008 .

[63]  M. McLinden,et al.  NIST Standard Reference Database 23: Reference Fluid Thermodynamic and Transport Properties-REFPROP, Version 8.0 , 2007 .

[64]  T. Bruno,et al.  Advanced distillation curve measurements for corrosive fluids: Application to two crude oils , 2008 .

[65]  K. Rajagopal,et al.  High-Pressure Viscosity Measurements for the Binary System Cyclohexane + n-Hexadecane in the Temperature Range of (318.15 to 413.15) K† , 2007 .

[66]  Ho-mu Lin,et al.  Thermodynamic properties for model compounds of coal-liquids and their mixtures — measurements and calculations , 2001 .

[67]  Ioanna E. Molinou,et al.  Relative permittivities, speeds of sound, viscosities, and densities of cyclohexanone + cis-decalin and cyclohexanone + trans-decalin mixtures at 283.15, 293.15, and 303.15 K , 2002 .

[68]  R. Kobayashi,et al.  Direct vapor pressure measurements of ten n-alkanes m the 10-C28 range , 1994 .

[69]  Robert D. Chirico,et al.  ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept , 2005, J. Chem. Inf. Model..

[70]  A. Laesecke,et al.  Density and Speed of Sound Measurements of Methyl-and Propylcyclohexane , 2008 .

[71]  U. Deiters,et al.  A new generalized corresponding-states equation of state for the extension of the Lee–Kesler equation to fluids consisting of polar and larger nonpolar molecules , 2008 .

[72]  C. Boned,et al.  Stereoisomeric effects on volumetric properties under pressure for the system cis- + trans-decalin , 2007 .

[73]  W. Wagner,et al.  The IAPWS Formulation 1995 for the Thermodynamic Properties of Ordinary Water Substance for General and Scientific Use , 2002 .

[74]  Thomas J. Bruno,et al.  Improvements in the Measurement of Distillation Curves. 2. Application to Aerospace/Aviation Fuels RP-1 and S-8† , 2006 .

[75]  K. Joback,et al.  ESTIMATION OF PURE-COMPONENT PROPERTIES FROM GROUP-CONTRIBUTIONS , 1987 .

[76]  T. Bruno,et al.  Modifications to the copper strip corrosion test for the measurement of sulfur-related corrosion , 2007 .

[77]  Eric W. Lemmon,et al.  A Generalized Model for the Thermodynamic Properties of Mixtures , 1999 .

[78]  Thomas J. Bruno,et al.  Method and Apparatus for Precision In‐Line Sampling of Distillate , 2006 .