Water Freezing in MoS2 Nanotubes

Autor(es)

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

Afiliação do(s) autor(es)

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

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

• Tipo de documento: Artigo Científico
• Fonte: Journal of Physical Chemistry C; v. 123, n. 22, p. 13968-13975, JUN 6 2019.
• Citações Web of Science: 0

Resumo

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)

• Processo FAPESP: 17/18512-9 - Mapa de energia livre de adsorção de gases em redes metalorgânicas (MOFs) e outras nanoestruturas complexas
• Beneficiário: Cristina Gavazzoni
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado
• Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
• Beneficiário: Munir Salomao Skaf
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs