Data/hora: 03/06/2024 09:58:59

Provedor de dados: | 42
País: | Brazil
Título: | Explicit and implicit modeling of nanobubbles in hydrophobic confinement
Autores: | Dzubiella,Joachim.
Data: | 2010-03-01
Ano: | 2010
Palavras-chave: | Solvation; Hydrophobicity; Nanobubbles; Implicit water model; Molecular dynamics simulations.
Resumo: | Water at normal conditions is a fluid thermodynamically close to the liquid-vapor phase coexistence and features a large surface tension. This combination can lead to interesting capillary phenomena on microscopic scales. Explicit water molecular dynamics (MD) computer simulations of hydrophobic solutes, for instance, give evidence of capillary evaporation on nanometer scales, i.e., the formation of nanometer-sized vapor bubbles (nanobubbles) between confining hydrophobic surfaces. This phenomenon has been exemplified for solutes with varying complexity, e.g., paraffin plates, coarse-grained homopolymers, biological and solid-state channels, and atomistically resolved proteins. It has been argued that nanobubbles strongly impact interactions in nanofluidic devices, translocation processes, and even in protein stability, function, and folding. As large-scale MD simulations are computationally expensive, the efficient multiscale modeling of nanobubbles and the prediction of their stability poses a formidable task to the'nanophysical' community. Recently, we have presented a conceptually novel and versatile implicit solvent model, namely, the variational implicit solvent model (VISM), which is based on a geometric energy functional. As reviewed here, first solvation studies of simple hydrophobic solutes using VISM coupled with the numerical level-set scheme show promising results, and, in particular, capture nanobubble formation and its subtle competition to local energetic potentials in hydrophobic confinement.
Tipo: | Info:eu-repo/semantics/article
Idioma: | Inglês
Identificador: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0001-37652010000100002
Editor: | Academia Brasileira de Ciências
Relação: | 10.1590/S0001-37652010000100002
Formato: | text/html
Fonte: | Anais da Academia Brasileira de Ciências  v.82 n.1 2010
Fonte: | info:eu-repo/semantics/openAccess