Statistical mechanics of glass formation in molecular liquids with OTP as an example.
| Autor: | Boué L; The Department of Chemical Physics, The Weizmann Institute of Science, Rehovot 76100, Israel., Hentschel HG, Ilyin V, Procaccia I |
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| Jazyk: | angličtina |
| Zdroj: | The journal of physical chemistry. B [J Phys Chem B] 2011 Dec 08; Vol. 115 (48), pp. 14301-10. Date of Electronic Publication: 2011 Oct 12. |
| DOI: | 10.1021/jp205773c |
| Abstrakt: | We extend our statistical mechanical theory of the glass transition from examples consisting of point particles to molecular liquids with internal degrees of freedom. As before, the fundamental assertion is that supercooled liquids are ergodic, although becoming very viscous at lower temperatures, and are therefore describable in principle by statistical mechanics. The theory is based on analyzing the local neighborhoods of each molecule, and a statistical mechanical weight is assigned to every possible local organization. This results in an approximate theory that is in very good agreement with simulations regarding both thermodynamical and dynamical properties. (© 2011 American Chemical Society) |
| Databáze: | MEDLINE |
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