“…Figure 6 compares the available experimental data from the literature with our calculated and proposed scaled values. We observe that the available experimental data [73][74][75][76][77][78][79] exhibit a large scatter, which is not possible to reconcile with the claimed uncertainties of different workers. In light of the experimental data situation and proven track record of results obtained from kinetic theory in conjunction with accurate ab initio potentials, it is safe to say that the proposed scaled values can be considered the most accurate available data for the thermal conductivity of low-density gas mixtures of carbon dioxide and nitrogen.…”
A four-dimensional potential energy surface (PES) for the interaction between a rigid carbon dioxide molecule and a rigid nitrogen molecule was constructed based on quantum-chemical ab initio calculations up to the coupled-cluster level with single, double, and perturbative triple excitations. Interaction energies for a total of 1893 points on the PES were calculated using the counterpoise-corrected supermolecular approach and basis sets of up to quintuple-zeta quality with bond functions. The interaction energies were extrapolated to the complete basis set limit, and an analytical site-site potential function with seven sites for carbon dioxide and five sites for nitrogen was fitted to the interaction energies. The CO-N cross second virial coefficient as well as the dilute gas shear viscosity, thermal conductivity, and binary diffusion coefficient of CO-N mixtures were calculated for temperatures up to 2000 K to validate the PES and to provide reliable reference values for these important properties. The calculated values are in very good agreement with the best experimental data.
“…Figure 6 compares the available experimental data from the literature with our calculated and proposed scaled values. We observe that the available experimental data [73][74][75][76][77][78][79] exhibit a large scatter, which is not possible to reconcile with the claimed uncertainties of different workers. In light of the experimental data situation and proven track record of results obtained from kinetic theory in conjunction with accurate ab initio potentials, it is safe to say that the proposed scaled values can be considered the most accurate available data for the thermal conductivity of low-density gas mixtures of carbon dioxide and nitrogen.…”
A four-dimensional potential energy surface (PES) for the interaction between a rigid carbon dioxide molecule and a rigid nitrogen molecule was constructed based on quantum-chemical ab initio calculations up to the coupled-cluster level with single, double, and perturbative triple excitations. Interaction energies for a total of 1893 points on the PES were calculated using the counterpoise-corrected supermolecular approach and basis sets of up to quintuple-zeta quality with bond functions. The interaction energies were extrapolated to the complete basis set limit, and an analytical site-site potential function with seven sites for carbon dioxide and five sites for nitrogen was fitted to the interaction energies. The CO-N cross second virial coefficient as well as the dilute gas shear viscosity, thermal conductivity, and binary diffusion coefficient of CO-N mixtures were calculated for temperatures up to 2000 K to validate the PES and to provide reliable reference values for these important properties. The calculated values are in very good agreement with the best experimental data.
“…Around the critical point the molar volume is slightly overestimated.Fig. 4Isocontour plots of constant relative error [%] for the molar volume false[m3/normalmolfalse] and the enthalpy false[normalJ/normalmolfalse] of the binary mixtures H2normalO/O2, H2normalO/N2, H2normalO/CO2, and N2/CO2 based on their particular reference data [30], [31], [32], [33]. The dashed green line and the green dot denote the vapor-liquid coexistence curve and the critical point of water, respectively.…”
Section: Resultsmentioning
confidence: 99%
“…The reference values of Johns et al [33] cover only a narrow region of the SCWO process envelope due to the maximum temperature of 470 K, see Fig. 4b.…”
Section: Resultsmentioning
confidence: 99%
“…Gallagher et al published experimental data for a H2normalO/N2 system as well as for a H2normalO/CO2 system within a range of 400–1000 K, up to 100 MPa and molar fractions up to xN2=0.8 and xCO2=0.3, respectively [31], [32]. Johns et al measured the thermal conductivity of a binary mixture of nitrogen and carbon dioxide [33]. The obtained experimental data range covers temperatures from 302 to 470 K, molar fractions of nitrogen from 0.160 to 1 and pressures up to 26 MPa.…”
“…There are several methods for the thermal conductivity measurement of fluids such as hydrogen, carbon dioxide, water, and their mixtures, mainly including the parallel-plate method, − the coaxial cylinder method, − the hot-wire method, − and the katharometer method. , The previous experimental thermal conductivity data for hydrogen-containing mixtures are briefly summarized in Table S3 in the Supporting Information. It can be seen that the hot-wire method is mostly used at high temperatures.…”
Section: Viscosity and Thermal Conductivitymentioning
Hydrogen
is a promising energy carrier compared with the direct
burning of coal or oil. The gasification processes of coal, oil, and
other organic substances in supercritical water (>647 K and 22.1
MPa)
produce hydrogen-containing mixtures. The mixtures mainly contain
H2, CO2, CH4, and CO. Knowledge of
the thermophysical properties which mainly include the PVT property,
viscosity, and thermal conductivity is significant for the design
and optimization of the relevant equipment. Currently available experimental
researches on the thermophysical properties of hydrogen-containing
mixtures at high temperatures and high pressures are reviewed. The
review describes the progress in developing the measurement apparatuses,
obtaining the thermophysical data, and observing the abnormal phenomena
for the PVT property, viscosity, and thermal conductivity along with
proposing the equation of state and transport property correlations
of hydrogen-containing mixtures at high temperatures and high pressures.
In addition, the possible advancements in both experiment and theory
in the future are discussed.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
