The Use of the Coordination Number in the Interpretation of Fluid Structure
| Autor: | P. G. Mikolaj, C. J. Pings |
|---|---|
| Rok vydání: | 1968 |
| Předmět: |
Argon
Computation Coordination number Mathematical analysis Structure (category theory) chemistry.chemical_element Radial distribution Function (mathematics) Condensed Matter Physics Electronic Optical and Magnetic Materials Interpretation (model theory) chemistry Computational chemistry Materials Chemistry Cluster (physics) Physical and Theoretical Chemistry |
| Zdroj: | Physics and Chemistry of Liquids. 1:93-108 |
| ISSN: | 1029-0451 0031-9104 |
| DOI: | 10.1080/00319106808083789 |
| Popis: | Use of radial distribution data, g(r), to compute a coordination number, N 1, for liquids is discussed for four methods: A, symmetrizing the first peak in rg(r); B, symmetrizing the first peak in r2g(r); C, decomposition of r2g(r) into shells; and D, computation of area to the first minimum in r2g(r). Experimental liquid structure data for argon at 13 states were used to compute N1 for each of the four methods. Theoretical computations were also made at low densities employing a cluster integral expansion of g(r). N 1 is a strong function of density, varying for method B from N 1 = 0 at ∊ = 0 to N 1= 6 for ∊ 2 ∊ at temperatures near T c. At ∊ 2 ∊ values for N 1 for methods A, B, C, and D are 5.3, 6.0, 6.6, and 7.5. |
| Databáze: | OpenAIRE |
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