ThermoData Engine (TDE):  Software Implementation of the Dynamic Data Evaluation Concept. 2. Equations of State on Demand and Dynamic Updates over the Web

Diky, Vladimir; Muzny, Chris D.; Lemmon, Eric W.; Chirico, Robert D.; Frenkel, Michael

doi:10.1021/ci700071t

Cited by 58 publications

(111 citation statements)

References 24 publications

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“…Generaly speaking, experimental vapor pressure data exists for all components of interest, with the light components having the largest and most-reliable amount data. The acentric values obtained are the same as or similar to with those avaiabale from the NIST Thermodata Engine (TDE) software [60,61]. The heavier components required more-careful consideration.…”

Section: Evaluation Of the Critical Propertiessupporting

confidence: 55%

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Experimental and modeling study of the phase behavior of synthetic crude oil+CO2

Ghafri

Maitland

Trusler

2014

Fluid Phase Equilibria

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A full understanding of the phase behavior of CO2-hydrocarbon mixtures at reservoir conditions is essential for the proper design, construction and operation of carbon capture and storage (CCS) and enhanced oil recovery (EOR) processes. While equilibrium data for binary CO2-hydrocarbon mixtures are plentiful, equilibrium data and validated equations of state having reasonable predictive capability for multi-component CO2-hydrocarbon mixtures are limited. In this work, a new synthetic apparatus was constructed to measure the phase behavior of systems containing CO2 and multicomponent hydrocarbons at reservoir temperatures and pressures. The apparatus consisted of a thermostated variable-volume view cell driven by a computer-controlled servo motor system, and equipped with a sapphire window for visual observation. Two calibrated syringe pumps were used for quantitative fluid injection. The maximum operating pressure and temperature were 40 MPa and 473.15 K, respectively. The apparatus was validated by means of isothermal vapor-liquid equilibrium measurement on (CO2 + heptane), the results of which were found to be in good agreement with literature data.In this work, we report experimental measurements of the phase behaviour and density of (CO2 + synthetic crude oil) mixtures. The 'dead' oil contained a total of 17 components including alkanes, branched-alkanes, cyclo-alkanes, and aromatics. Solution gas (0.81 methane + 0.13 ethane + 0.06 propane) was added to obtain live synthetic crudes with gas-oil ratios of either 58 or 160. Phase equilibrium and density measurements are reported for the 'dead' oil and the two 'live' oils under the addition of CO2. The measurements were carried out at temperatures of (298.15, 323.15, 373.15 and 423.15) K and at pressures up to 36 MPa, and included vapor-liquid, liquid-liquid and vapor-liquid-liquid equilibrium conditions.The results are qualitatively similar to published data for mixtures of CO2 with both real crude oils or and simple hydrocarbon mixtures containing both light and heavy components. The present experimental data have been compared with results calculated with two predictive 2 models, PPR78 and PR2SRK, based on the Peng-Robinson 78 (PR78) and Soave-RedlichKwong (SRK) equations of state with group-contribution formulae for the binary interaction parameters. Careful attention was paid to the critical constants and acentric factor of high molar-mass components. Since the mixture also contained several light substances with critical temperatures below some or all experimental temperatures, we investigated the use of the Boston-Mathias modification of the PR78 and SRK equations. The results showed that these models can predict with reasonable accuracy the vapor-liquid equilibria of systems containing CO2 and complex hydrocarbon mixtures without the need to regress multiple binary parameters against experimental data.

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Section: Evaluation Of the Critical Propertiessupporting

confidence: 55%

“…In his approach, the translated molar volume v′ is calculated from the following relations [60,61] and tabulated in Table 8.…”

Section: Ppr78 and Pr2srkmentioning

confidence: 99%

Experimental and modeling study of the phase behavior of synthetic crude oil+CO2

Ghafri

Maitland

Trusler

2014

Fluid Phase Equilibria

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“…Comparisons of new experimental property data with those in the existing literature are also supported within the NIST-Journal cooperation through application of the NIST ThermoData Engine (TDE) [21][22][23][24][25] technology. This technology applies the dynamic data evaluation approach implemented in the most current version of TDE to provide critically evaluated property values for comparison with those in the submitted manuscript.…”

Section: Implementation Of Recommendations Backgroundmentioning

confidence: 97%

Guidelines for reporting of phase equilibrium measurements (IUPAC Recommendations 2012)

Chirico

Loos

Gmehling

et al. 2012

Pure and Applied Chemistry

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“…Property values can be modified (corrected) or selected for forced rejection by the user, as described previously. 1,2 Step 3: Pure-Component Properties Are Evaluated by TDE. Following retrieval and basic processing (normalization) of the available experimental data, the properties of the pure components are evaluated automatically.…”

Section: Journal Of Chemical Information and Modelingmentioning

confidence: 99%

“…The general covariance approach has been outlined in previous work. 1,2,7 Uncertainties for properties of material streams represented by single-property equations are calculated analogously to those for ternary systems. 7 Contributions from pure components and binary excess properties are considered…”

Section: Journal Of Chemical Information and Modelingmentioning

confidence: 99%

ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 8. Properties of Material Streams and Solvent Design

Diky

Chirico

Muzny

et al. 2012

J. Chem. Inf. Model.

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ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported in this journal. The present paper describes the first application of this concept to the evaluation of thermophysical properties for material streams involving any number of chemical components with assessment of uncertainties. The method involves construction of Redlich–Kister type equations for individual properties (excess volume, thermal conductivity, viscosity, surface tension, and excess enthalpy) and activity-coefficient models for phase equilibrium properties (vapor–liquid equilibrium). Multicomponent models are based on those for the pure-components and all binary subsystems evaluated on demand through the TDE software algorithms. Models are described in detail, and extensions to the class structure of the program are provided. Novel program features, such as ready identification of key measurements for subsystems that can reduce the combined uncertainty for a particular stream property, are described. In addition, new product-design features are described for selection of solvents for optimized crystal dissolution, separation of binary crystal mixtures, and solute extraction from a single-component solvent. Planned future developments are summarized.

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ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 2. Equations of State on Demand and Dynamic Updates over the Web

Cited by 58 publications

References 24 publications

Experimental and modeling study of the phase behavior of synthetic crude oil+CO2

Experimental and modeling study of the phase behavior of synthetic crude oil+CO2

Guidelines for reporting of phase equilibrium measurements (IUPAC Recommendations 2012)

ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 8. Properties of Material Streams and Solvent Design

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