| Autor: |
Kalikmanov, V. I., Wölk, J., Kraska, T. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 3/28/2008, Vol. 128 Issue 12, p124506, 8p, 3 Graphs |
| Abstrakt: |
We present an overview of the current status of experimental, theoretical, molecular dynamics (MD), and density functional theory (DFT) studies of argon vapor-to-liquid nucleation. Since the experimental temperature-supersaturation domain does not overlap with the corresponding MD and DFT domains, separate comparisons have been made: theory versus experiment and theory versus MD and DFT. Three general theoretical models are discussed: Classical nucleation theory (CNT), mean-field kinetic nucleation theory (MKNT), and extended modified liquid drop model-dynamical nucleation theory (EMLD-DNT). The comparisons are carried out for the area below the MKNT pseudospinodal line. The agreement for the nucleation rate between the nonclassical models and the MD simulations is very good—within 1–2 orders of magnitude—while the CNT deviates from simulations by about 3–5 orders of magnitude. Perfect agreement is demonstrated between DFT results and predictions of MKNT (within one order of magnitude), whereas CNT and EMLD-DNT show approximately the same deviation of about 3–5 orders of magnitude. At the same time the agreement between all theoretical models and experiment remains poor—4–8 orders of magnitude for MKNT, 12–14 orders for EMLD-DNT, and up to 26 orders for CNT. We discuss possible reasons for this discrepancy and the ways to carry out experiment and simulations within the common temperature-supersaturation domain in order to produce a unified picture of argon nucleation. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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