Water Freezing in MoS2 Nanotubes

Author(s)

Kohler, Mateus H. ^[1] ; Gavazzoni, Cristina ^[2]

Affiliation

^[1] Univ Fed Santa Maria, Dept Fis, BR-97105900 Santa Maria, RS - Brazil

^[2] Univ Estadual Campinas, Inst Chem, BR-13084862 Campinas, SP - Brazil

• Document type: Journal article
• Source: Journal of Physical Chemistry C; v. 123, n. 22, p. 13968-13975, JUN 6 2019.
• Web of Science Citations: 0

Abstract

Molecular dynamics simulations provide strong evidence of phase transitions of water confined in transition-metal dichalcogenide MoS2 nanotubes, mostly dictated by size effects. Structural transitions of water (from single-file to pentagonal ice to bulk-like) were found to correlate with the hydrogen bonding network as we increased the pore's diameter. Particularly, the smaller nanotube (0.9 nm diameter) leads water to present higher mobility, while we found a freezing state of water inside a 1.25 nm diameter-long MoS2 nanotube. For larger nanotubes (1.6 nm), bulk-like dynamics is observed. The density effect has been also investigated, being more noticeable inside the smaller nanotubes. The results indicate that the transport of water through MoS2 nanotubes can be as anomalous as in carbon nanotubes, with promising applications in nanofluidic devices such as nanofiltration and gas storage. (AU)

• FAPESP's process: 17/18512-9 - Free energy landscape for adsorption of gases on metal-organic frameworks (MOFs) and other complex nanostructures
• Grantee: Cristina Gavazzoni
• Support type: Scholarships in Brazil - Post-Doctorate
• FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
• Grantee: Munir Salomao Skaf
• Support type: Research Grants - Research, Innovation and Dissemination Centers - RIDC