Bakó, Imre and Pethes, Ildikó and Pothoczki, Szilvia and Pusztai, László (2018) Temperature dependent network stability in simple alcohols and pure water: The evolution of Laplace spectra. JOURNAL OF MOLECULAR LIQUIDS, 273. pp. 670-675. ISSN 0167-7322
|
Text
laplace.pdf - Submitted Version Download (878kB) | Preview |
Abstract
A number of computer-generated models of water, methanol and ethanol are considered at room temperature and ambient pressure, and also as a function of temperature (for water and ethanol), and the potential model (for water only). The Laplace matrices are determined, and various characteristics of them, such as eigenvalues and eigenvectors, as well as the corresponding Laplace spectra are calculated. It is revealed how the width of the spectral gap in the Laplace matrix of H-bonded networks may be applied for characterising the stability of the network. A novel method for detecting the presence percolated network in these systems is also introduced.
| Item Type: | Article |
|---|---|
| Subjects: | Q Science / természettudomány > QC Physics / fizika > QC06 Physics of condensed matter / szilárdtestfizika Q Science / természettudomány > QD Chemistry / kémia > QD02 Physical chemistry / fizikai kémia |
| Depositing User: | Szilvia Pothoczki |
| Date Deposited: | 20 Sep 2019 20:30 |
| Last Modified: | 03 Apr 2023 06:31 |
| URI: | http://real.mtak.hu/id/eprint/100135 |
Actions (login required)
 |
Edit Item |
