Microsecond molecular dynamics simulations of the kinetic pathways of gas hydrate formation from solid surfaces
In this paper, we report microsecond molecular dynamics simulations of the kinetic pathway of CO(2) hydrate formation triggered by hydroxylated silica surfaces. Our simulation results show that the nucleation of the CO(2) hydrate is a three-stage process. First, an icelike layer is formed closest to...
| Veröffentlicht in: | Langmuir : the ACS journal of surfaces and colloids. - 1992. - 27(2011), 10 vom: 17. Mai, Seite 5961-7 |
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| Weitere Verfasser: | , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2011
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| Zugriff auf das übergeordnete Werk: | Langmuir : the ACS journal of surfaces and colloids |
| Schlagworte: | Journal Article |
| Zusammenfassung: | In this paper, we report microsecond molecular dynamics simulations of the kinetic pathway of CO(2) hydrate formation triggered by hydroxylated silica surfaces. Our simulation results show that the nucleation of the CO(2) hydrate is a three-stage process. First, an icelike layer is formed closest to the substrates on the nanosecond scale. Then, on the submicrosecond timescale, a thin layer with intermediate structure is induced to compensate for the structure mismatch between the icelike layer and the final stable CO(2) hydrate. Finally, on the microsecond timescale, the nucleation of the first CO(2) hydrate motif layer is generated from the intermediate structure that acts as nucleation seeds. We also address the effects of the distance between two surfaces |
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| Beschreibung: | Date Completed 30.08.2011 Date Revised 10.05.2011 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1520-5827 |
| DOI: | 10.1021/la105088b |