Ammonia–carbon dioxide association. Second virial cross coefficients for (ammonia+carbon dioxide) derived from gas phase excess enthalpy measurements

Wormald, C.J.; Wurzberger, B

doi:10.1016/s0021-9614(02)00198-2

Cited by 4 publications

(6 citation statements)

References 10 publications

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“…Figure 10 (a) compares B 0011 computed according to Equation ) against experimental values for the same from Wormald and Wurzberger 30 . Consistent with previous observations, B 0011 is overestimated by the TraPPE model.…”

Section: Resultssupporting

confidence: 81%

“…Figure 10 (a) compares B 0011 computed according to Equation (5) against experimental values for the same from Wormald and Wurzberger. 30 Consistent with previous observations, B 0011 is overestimated by the TraPPE model. The unusually strong, quasi-chemical nature of the CO 2 − NH 3 interaction contributes to a decrease in the second virial coefficient, yet overall, the value of B 0011 is not very different from the second virial coefficient of any of the four compounds studied here, when considered at temperatures in the vicinity of their respective critical points (Table 2).…”

Section: Co 2 −Nhsupporting

confidence: 89%

“…In this section, we consider a CO 2 − NH 3 mixture, which is of interest, for example, for its key role in the production of urea. The interaction of ammonia with carbon dioxide is particularly strong, such that at atmospheric pressure it forms a solid, ammonium carbamate (NH 4 CO 2 NH 2 ), below 333 K. Wormald and Wurzberger 30 collected data for the equimolar composition y 1 = y 2 = 0.5, estimating a cross second virial coefficient ( B 0011 in the notation of this paper) and a corresponding quantity related to the excess enthalpy of the mixture.…”

Section: Resultsmentioning

confidence: 99%

“…In order to compare against the excess enthalpy, H E , provided in Wormald and Wurzberger, 30 H E can be computed from the VEOS by:

H^{E} = H^{mix} - \sum_{i}^{species} y_{i} H_{i},

where H mix is the enthalpy of the mixture and H i is the enthalpy of a pure species. Each of these terms is computed at the same pressure.…”

Section: Resultsmentioning

confidence: 99%

“…(a) Virial coefficient B 0011 of CO 2 − NH 3 TraPPE mixture compared against experimental data from Wormald and Wurzberger 30 . For TraPPE data, points are computed virial coefficients, and lines are the fits described by Equation (7).…”

Section: Resultsmentioning

confidence: 99%

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Properties of supercritical N₂, O₂, CO₂, and NH₃ mixtures from the virial equation of state

2020

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We report virial coefficients up to sixth order in density for N 2 , O 2 , NH 3 , and CO 2 , covering temperatures from 50 to 1,000 K. The reported values include coefficients and their first three temperature derivatives, for the pure species as well as all of those needed to evaluate full composition dependence of mixtures formed from any or all of these compounds. The values are obtained by calculation of appropriate cluster integrals using Mayer sampling Monte Carlo, with intermolecular interactions described by the Transferable Potential for Phase Equilibria (TraPPE) force field. All coefficients are fit as a function of temperature, yielding a thermodynamic model with analytic dependence on temperature, density, and composition. The coefficients and properties computed from them are compared to experimental data where available.

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Section: Resultssupporting

confidence: 81%

Section: Co 2 −Nhsupporting

confidence: 89%

Section: Resultsmentioning

confidence: 99%

“…In order to compare against the excess enthalpy, H E , provided in Wormald and Wurzberger, 30 H E can be computed from the VEOS by:

H^{E} = H^{mix} - \sum_{i}^{species} y_{i} H_{i},

where H mix is the enthalpy of the mixture and H i is the enthalpy of a pure species. Each of these terms is computed at the same pressure.…”

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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Properties of supercritical N₂, O₂, CO₂, and NH₃ mixtures from the virial equation of state

2020

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Ammonia H3N + CO2 Carbon dioxide

Wormald

Grolier

Fontaine

et al.

Binary Gaseous, Liquid, Near-Critical, and Supercritical Fluid Systems of Nonelectrolytes

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EOS-CG-2021: A Mixture Model for the Calculation of Thermodynamic Properties of CCS Mixtures

Neumann,

Herrig,

Bell

et al. 2023

Int J Thermophys

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Thermodynamic properties for CCS-relevant mixtures can be calculated with the fundamental equation of state presented in this work over wide ranges of pressure, temperature, and composition for gas, liquid, and supercritical states, as well as for phase equilibria. The mixture model is formulated in terms of the Helmholtz energy and is based on the EOS-CG model of Gernert and Span (J Chem Thermodyn 93:274, 2016]. The new model presented here (EOS-CG-2021) is an update and extension of the previous version, and covers the following sixteen components: carbon dioxide, water, nitrogen, oxygen, argon, carbon monoxide, hydrogen, methane, hydrogen sulfide, sulfur dioxide, monoethanolamine, diethanolamine, hydrogen chloride, chlorine, ammonia, and methyl diethanolamine. Previously published elements of the model are summarized, and new elements are validated and analyzed with the use of comparisons to experimental data and by assessing the physical and extrapolation behavior of the equations. A comprehensive study on the representation of multicomponent mixture data was carried out to show the high accuracy and application range of the EOS-CG-2021.

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Ammonia–carbon dioxide association. Second virial cross coefficients for (ammonia+carbon dioxide) derived from gas phase excess enthalpy measurements

Cited by 4 publications

References 10 publications

Properties of supercritical N₂, O₂, CO₂, and NH₃ mixtures from the virial equation of state

Properties of supercritical N₂, O₂, CO₂, and NH₃ mixtures from the virial equation of state

Ammonia H3N + CO2 Carbon dioxide

EOS-CG-2021: A Mixture Model for the Calculation of Thermodynamic Properties of CCS Mixtures

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Ammonia–carbon dioxide association. Second virial cross coefficients for (ammonia+carbon dioxide) derived from gas phase excess enthalpy measurements

Cited by 4 publications

References 10 publications

Properties of supercritical N2, O2, CO2, and NH3 mixtures from the virial equation of state

Properties of supercritical N2, O2, CO2, and NH3 mixtures from the virial equation of state

Ammonia H3N + CO2 Carbon dioxide

EOS-CG-2021: A Mixture Model for the Calculation of Thermodynamic Properties of CCS Mixtures

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Product

Resources

About

Properties of supercritical N₂, O₂, CO₂, and NH₃ mixtures from the virial equation of state

Properties of supercritical N₂, O₂, CO₂, and NH₃ mixtures from the virial equation of state