<i>Ab initio</i>pair potential energy curve for the argon atom pair and thermophysical properties for the dilute argon gas. II. Thermophysical properties for low-density argon

Vogel, E.; Jäger, Benjamin; Hellmann, Robert; Bich, Eckard

doi:10.1080/00268976.2010.507557

Cited by 143 publications

(126 citation statements)

References 105 publications

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“…In addition, all experimental data by Kestin's group were obtained in relative measurements based on a calibration, resulting in values that are (0.1 − 0.2)% too high compared with theoretically calculated ones, see, for example, Ref. 58. Considering the correction for the initial density dependence and a possible recalibration, the viscosity data of Kestin and Ro 53 are in excellent agreement with the calculated values at 298 K as illustrated in Fig.…”

Section: Comparison With Experimental Datasupporting

confidence: 65%

Intermolecular potential energy surface and thermophysical properties of the CH4–N2 system

Hellmann

Bich

Vogel

et al. 2014

The Journal of Chemical Physics

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133

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Articles you may be interested in Ab initio potential energy surface for methane and carbon dioxide and application to vapor-liquid coexistence J. Chem. Phys. 141, 064303 (2014) A five-dimensional potential energy surface (PES) for the interaction of a rigid methane molecule with a rigid nitrogen molecule was determined from quantum-chemical ab initio calculations. The counterpoise-corrected supermolecular approach at the CCSD(T) level of theory was utilized to compute a total of 743 points on the PES. The interaction energies were calculated using basis sets of up to quadruple-zeta quality with bond functions and were extrapolated to the complete basis set limit. An analytical site-site potential function with nine sites for methane and five sites for nitrogen was fitted to the interaction energies. The PES was validated by calculating the cross second virial coefficient as well as the shear viscosity and binary diffusion coefficient in the dilute-gas limit for CH 4 -N 2 mixtures. An improved PES was obtained by adjusting a single parameter of the analytical potential function in such a way that quantitative agreement with the most accurate experimental values of the cross second virial coefficient was achieved. The transport property values obtained with the adjusted PES are in good agreement with the best experimental data. © 2014 AIP Publishing LLC.

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Section: Comparison With Experimental Datasupporting

confidence: 65%

Intermolecular potential energy surface and thermophysical properties of the CH4–N2 system

Hellmann

Bich

Vogel

et al. 2014

The Journal of Chemical Physics

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133

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“…57 Thus, the currently circumstantial evidence is based primarily on the inability of the accepted theory for the THW technique to fully account for the observed behavior 57 and on the discrepancies between the measured thermal conductivity using THW instruments and other methods for a number of pure gases. 4,8,13,58 There is thus an urgent need for accurate measurements of the thermal conductivity of this and similar systems using a primary instrument that is not based on the THW principle.…”

Section: Comparison With Experimental Thermal Conductivity Datamentioning

confidence: 99%

Calculation of the thermal conductivity of low-density CH4–N2 gas mixtures using an improved kinetic theory approach

Hellmann

Bich

Vesovic

2016

The Journal of Chemical Physics

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The thermal conductivity of low-density CH 4 -N 2 gas mixtures has been calculated by means of the classical trajectory method using state-of-the-art intermolecular potential energy surfaces for the CH 4 -CH 4 , N 2 -N 2 , and CH 4 -N 2 interactions. Results are reported in the temperature range from 70 K to 1200 K. Since the thermal conductivity is influenced by the vibrational degrees of freedom of the molecules, which are not included in the rigid-rotor classical trajectory computations, a new correction scheme to account for vibrational degrees of freedom in a dilute gas mixture is presented.The calculations show that the vibrational contribution at the highest temperature studied amounts to 46% of the total thermal conductivity of an equimolar mixture compared to 13% for pure nitrogen and 58% for pure methane. The agreement with the available experimental thermal conductivity data at room temperature is good, within ±1.4%, whereas at higher temperatures larger deviations up to 4.5% are observed, which can be tentatively attributed to deteriorating performance of the measuring technique employed. Results are also reported for the magnitude and temperature dependence of the rotational collision number, Z rot , for CH 4 relaxing in collisions with N 2 and N 2 relaxing in collisions with CH 4 . Both collision numbers increase with temperature, with the former being consistently about twice the value of the latter.

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“…Figure 5 shows the theoretical variation of thermal conductivity with temperature using VSS and LJ models and a linear interpolation of experimental measurements [12,13] [18,19,20,21,22,23]. Again, the LJ model more accurately predicts the thermal conductivity -being within the ±2% measurement error beyond 500 K.…”

Section: Viscosity and Thermal Conductivity Using Original Parametersmentioning

confidence: 99%

“…[5] It may be written as a linear function of viscosity, k = 15kµ/4m, and therefore the thermal conductivity calculations are expected to follow similar trends as for viscosity. Figure 1 compares the viscosity variation of argon obtained from experiments [11,12,13], predictions using the LJ potential [9], the most commonly used VSS model for argon [5] and a curve fit obtained by Maitland and Smith [14] using data from a number of experiments for argon. A similar comparison is illustrated in figure 1 for molecular nitrogen using the Maitland-Smith fit.…”

Section: Lennard-jones Interaction Modelmentioning

confidence: 99%

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Effect of molecular models on viscosity and thermal conductivity calculations

Weaver

Alexeenko

2014

AIP Conference Proceedings

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Abstract. The effect of molecular models on viscosity and thermal conductivity calculations is investigated. The Direct Simulation Monte Carlo (DSMC) method for rarefied gas flows is used to simulate Couette and Fourier flows as a means of obtaining the transport coefficients. Experimental measurements for argon (Ar) provide a baseline for comparison over a wide temperature range of 100-1,500 K. The variable hard sphere (VHS), variable soft sphere (VSS), and Lennard-Jones (L-J) molecular models have been implemented into a parallel version of Bird's one-dimensional DSMC code, DSMC1, and the model parameters have been recalibrated to the current experimental data set. While the VHS and VSS models only consider the short-range, repulsive forces, the L-J model also includes constributions from the long-range, dispersion forces. Theoretical results for viscosity and thermal conductivity indicate the L-J model is more accurate than the VSS model; with maximum errors of 1.4% and 3.0% in the range 300-1,500 K for L-J and VSS models, respectively. The range of validity of the VSS model is extended to 1,650 K through appropriate choices for the model parameters.

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Ab initiopair potential energy curve for the argon atom pair and thermophysical properties for the dilute argon gas. II. Thermophysical properties for low-density argon

Cited by 143 publications

References 105 publications

Intermolecular potential energy surface and thermophysical properties of the CH4–N2 system

Intermolecular potential energy surface and thermophysical properties of the CH4–N2 system

Calculation of the thermal conductivity of low-density CH4–N2 gas mixtures using an improved kinetic theory approach

Effect of molecular models on viscosity and thermal conductivity calculations

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