期刊
出版社
WALTER DE GRUYTER GMBH
DOI: 10.1515/zpch-2017-1042
关键词
aqueous mixtures; confinement; hydrogen bonds; molecular dynamics simulations; silica; water
资金
- Deutsche Forschungsgemeinschaft (DFG) [1583, Dr-300/11-1/2, Vo-905/9-1/2]
Aqueous systems are omnipresent in nature and technology. They show complex behaviors, which often originate in the existence of hydrogen-bond networks. Prominent examples are the anomalies of water and the non-ideal behaviors of aqueous solutions. The phenomenology becomes even richer when aqueous liquids are subject to confinement. To this day, many properties of water and its mixtures, in particular, under confinement, are not understood. In recent years, molecular dynamics simulations developed into a powerful tool to improve our knowledge in this field. Here, our simulation results for water and aqueous mixtures in the bulk and in various confinements are reviewed and some new simulation data are added to improve our knowledge about the role of interfaces. Moreover, findings for water are compared with results for silica, exploiting that both systems form tetrahedral networks.
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