Path-Integral Calculation of the Second Dielectric and Refractivity Virial Coefficients of Helium, Neon, and Argon
We present a method to calculate dielectric and refractivity virial coefficients using the path-integral Monte Carlo formulation of quantum statistical mechanics and validate it by comparing our results with equivalent calculations in the literature and with more traditional quantum calculations bas...
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| Published in | Journal of research of the National Institute of Standards and Technology Vol. 125; pp. 125022 - 24 |
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| Main Authors | , |
| Format | Journal Article |
| Language | English |
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| Online Access | Get full text |
| ISSN | 2165-7254 1044-677X 2165-7254 |
| DOI | 10.6028/jres.125.022 |
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| Abstract | We present a method to calculate dielectric and refractivity virial coefficients
using the path-integral Monte Carlo formulation of quantum statistical mechanics and
validate it by comparing our results with equivalent calculations in the literature and
with more traditional quantum calculations based on wavefunctions. We use
state-of-the-art pair potentials and polarizabilities to calculate the second dielectric
and refractivity virial coefficients of helium (both 3He and 4He), neon (both 20Ne and
22Ne), and argon. Our calculations extend to temperatures as low as 1 K for helium, 4 K
for neon, and 50 K for argon. We estimate the contributions to the uncertainty of the
calculated dielectric virial coefficients for helium and argon, finding that the
uncertainty of the pair polarizability is by far the greatest contribution. Agreement
with the limited experimental data available is generally good, but our results have
smaller uncertainties, especially for helium. Our approach can be generalized in a
straightforward manner to higher-order coefficients. |
|---|---|
| AbstractList | We present a method to calculate dielectric and refractivity virial coefficients using the path-integral Monte Carlo formulation of quantum statistical mechanics and validate it by comparing our results with equivalent calculations in the literature and with more traditional quantum calculations based on wavefunctions. We use state-of-the-art pair potentials and polarizabilities to calculate the second dielectric and refractivity virial coefficients of helium (both 3He and 4He), neon (both 20Ne and 22Ne), and argon. Our calculations extend to temperatures as low as 1 K for helium, 4 K for neon, and 50 K for argon. We estimate the contributions to the uncertainty of the calculated dielectric virial coefficients for helium and argon, finding that the uncertainty of the pair polarizability is by far the greatest contribution. Agreement with the limited experimental data available is generally good, but our results have smaller uncertainties, especially for helium. Our approach can be generalized in a straightforward manner to higher-order coefficients.We present a method to calculate dielectric and refractivity virial coefficients using the path-integral Monte Carlo formulation of quantum statistical mechanics and validate it by comparing our results with equivalent calculations in the literature and with more traditional quantum calculations based on wavefunctions. We use state-of-the-art pair potentials and polarizabilities to calculate the second dielectric and refractivity virial coefficients of helium (both 3He and 4He), neon (both 20Ne and 22Ne), and argon. Our calculations extend to temperatures as low as 1 K for helium, 4 K for neon, and 50 K for argon. We estimate the contributions to the uncertainty of the calculated dielectric virial coefficients for helium and argon, finding that the uncertainty of the pair polarizability is by far the greatest contribution. Agreement with the limited experimental data available is generally good, but our results have smaller uncertainties, especially for helium. Our approach can be generalized in a straightforward manner to higher-order coefficients. We present a method to calculate dielectric and refractivity virial coefficients using the path-integral Monte Carlo formulation of quantum statistical mechanics and validate it by comparing our results with equivalent calculations in the literature and with more traditional quantum calculations based on wavefunctions. We use state-of-the-art pair potentials and polarizabilities to calculate the second dielectric and refractivity virial coefficients of helium (both3He and4He), neon (both20Ne and22Ne), and argon. Our calculations extend to temperatures as low as 1 K for helium, 4 K for neon, and 50 K for argon. We estimate the contributions to the uncertainty of the calculated dielectric virial coefficients for helium and argon, finding that the uncertainty of the pair polarizability is by far the greatest contribution. Agreement with the limited experimental data available is generally good, but our results have smaller uncertainties, especially for helium. Our approach can be generalized in a straightforward manner to higher-order coefficients. We present a method to calculate dielectric and refractivity virial coefficients using the path-integral Monte Carlo formulation of quantum statistical mechanics and validate it by comparing our results with equivalent calculations in the literature and with more traditional quantum calculations based on wavefunctions. We use state-of-the-art pair potentials and polarizabilities to calculate the second dielectric and refractivity virial coefficients of helium (both He and He), neon (both Ne and Ne), and argon. Our calculations extend to temperatures as low as 1 K for helium, 4 K for neon, and 50 K for argon. We estimate the contributions to the uncertainty of the calculated dielectric virial coefficients for helium and argon, finding that the uncertainty of the pair polarizability is by far the greatest contribution. Agreement with the limited experimental data available is generally good, but our results have smaller uncertainties, especially for helium. Our approach can be generalized in a straightforward manner to higher-order coefficients. We present a method to calculate dielectric and refractivity virial coefficients using the path-integral Monte Carlo formulation of quantum statistical mechanics and validate it by comparing our results with equivalent calculations in the literature and with more traditional quantum calculations based on wavefunctions. We use state-of-the-art pair potentials and polarizabilities to calculate the second dielectric and refractivity virial coefficients of helium (both 3 He and 4 He), neon (both 20 Ne and 22 Ne), and argon. Our calculations extend to temperatures as low as 1 K for helium, 4 K for neon, and 50 K for argon. We estimate the contributions to the uncertainty of the calculated dielectric virial coefficients for helium and argon, finding that the uncertainty of the pair polarizability is by far the greatest contribution. Agreement with the limited experimental data available is generally good, but our results have smaller uncertainties, especially for helium. Our approach can be generalized in a straightforward manner to higher-order coefficients We present a method to calculate dielectric and refractivity virial coefficients using the path-integral Monte Carlo formulation of quantum statistical mechanics and validate it by comparing our results with equivalent calculations in the literature and with more traditional quantum calculations based on wavefunctions. We use state-of-the-art pair potentials and polarizabilities to calculate the second dielectric and refractivity virial coefficients of helium (both 3He and 4He), neon (both 20Ne and 22Ne), and argon. Our calculations extend to temperatures as low as 1 K for helium, 4 K for neon, and 50 K for argon. We estimate the contributions to the uncertainty of the calculated dielectric virial coefficients for helium and argon, finding that the uncertainty of the pair polarizability is by far the greatest contribution. Agreement with the limited experimental data available is generally good, but our results have smaller uncertainties, especially for helium. Our approach can be generalized in a straightforward manner to higher-order coefficients. |
| ArticleNumber | 125022 |
| Author | Garberoglio, Giovanni Harvey, Allan H. |
| AuthorAffiliation | 1 European Centre for Theoretical Studies in Nuclear Physics and Related Areas (FBK-ECT) and Trento Institute for Fundamental Physics and Applications (TIFPA-INFN), Trento, I-38123, Italy 2 Applied Chemicals and Materials Division, National Institute of Standards and Technology, Boulder, CO 80305, USA |
| AuthorAffiliation_xml | – name: 2 Applied Chemicals and Materials Division, National Institute of Standards and Technology, Boulder, CO 80305, USA – name: 1 European Centre for Theoretical Studies in Nuclear Physics and Related Areas (FBK-ECT) and Trento Institute for Fundamental Physics and Applications (TIFPA-INFN), Trento, I-38123, Italy |
| Author_xml | – sequence: 1 givenname: Giovanni orcidid: 0000-0002-9201-2716 surname: Garberoglio fullname: Garberoglio, Giovanni organization: European Centre for Theoretical Studies in Nuclear Physics and Related Areas (FBK-ECT) and Trento Institute for Fundamental Physics and Applications (TIFPA-INFN), , , Trento, I-38123, Italy – sequence: 2 givenname: Allan H. orcidid: 0000-0002-0072-2332 surname: Harvey fullname: Harvey, Allan H. organization: National Institute of Standards and Technology, Material Measurement Laboratory, Applied Chemicals and Materials Division, Boulder, CO 80305, USA |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/39081565$$D View this record in MEDLINE/PubMed |
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| Keywords | path-integral Monte Carlo neon dielectric virials argon helium pressure thermometry refractivity virials |
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| Snippet | We present a method to calculate dielectric and refractivity virial coefficients
using the path-integral Monte Carlo formulation of quantum statistical... We present a method to calculate dielectric and refractivity virial coefficients using the path-integral Monte Carlo formulation of quantum statistical... We present a method to calculate dielectric and refractivity virial coefficients using the path-integral Monte Carlo formulation of quantum statistical... |
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| SubjectTerms | Argon Dielectrics Gases Helium Integrals Mathematical analysis Neon Quantum statistics Refractivity Statistical mechanics Temperature Uncertainty Values Virial coefficients Wave functions |
| Title | Path-Integral Calculation of the Second Dielectric and Refractivity Virial Coefficients of Helium, Neon, and Argon |
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