کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
518194 | 867565 | 2014 | 16 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: High-accuracy calculations of sixteen collision integrals for Lennard-Jones (12–6) gases and their interpolation to parameterize neon, argon, and krypton High-accuracy calculations of sixteen collision integrals for Lennard-Jones (12–6) gases and their interpolation to parameterize neon, argon, and krypton](/preview/png/518194.png)
The inverse problem of parameterizing intermolecular potentials given macroscopic transport and thermodynamic data is addressed. Procedures are developed to create arbitrary-precision algorithms for transport collision integrals, using the Lennard-Jones (12–6) potential as an example. Interpolation formulas are produced that compute these collision integrals to four-digit accuracy over the reduced-temperature range 0.3≤T⁎≤4000.3≤T⁎≤400, allowing very fast computation. Lennard-Jones parameters for neon, argon, and krypton are determined by simultaneously fitting the observed temperature dependences of their viscosities and second virial coefficients—one of the first times that a thermodynamic and a dynamic property have been used simultaneously for Lennard-Jones parameterization. In addition to matching viscosities and second virial coefficients within the bounds of experimental error, the determined Lennard-Jones parameters are also found to predict the thermal conductivity and self-diffusion coefficient accurately, supporting the value of the Lennard-Jones (12–6) potential for noble-gas transport-property correlation.
Journal: Journal of Computational Physics - Volume 273, 15 September 2014, Pages 358–373