A molecular dynamics simulation study on the cavitation inception of water with dissolved gases
A molecular dynamics simulation study on the cavitation inception of water with dissolved gases
复制标题
溶解气体水空化萌生的分子动力学模拟研究
DOI：
10.1080/00268976.2018.1559371
复制
发表时间：
2018-12
影响因子：
1.7
通讯作者：
Min Chen
中科院分区：
文献类型：
--
作者：
Yusi Zhou;Buxuan Li;Youwei Gu;Min Chen
溶解气体对空化初生的促进/阻止机理是许多高科技工业和研究的基础。在本研究中，大规模的分子动力学模拟进行调查的影响，水空化所造成的不同类型的气体通过使用氮气和氧气与TIP 4P/2005水。采用平均首次通过时间法对空化初生特性进行了分析。含有溶解气体的水具有更高的成核速率，并且比纯水更容易空化。在相同的气体浓度下，含氮水的空化比含氧水的空化促进程度更大。用受体-氢-供体方法计算了氢键的数目和能量，解释了这种促进机理。与纯水相比，含气水中HB的数量和能量均有所降低。由于气体和水分子之间的相互作用较弱，气体的引入削弱了HB网络并促进空化起始。建立了形核率与HB能之间的关系模型。空化过程中，气泡表面聚集气体分子，降低气泡表面自由能，维持气泡的存在，促进气泡的生长。图形摘要
ABSTRACT The promotion/prevention mechanism of dissolved gases on cavitation inception is essential for many high-tech industries and research. In the present study, large-scale molecular dynamics simulations are performed to investigate the effects of water cavitation caused by different gas types by using nitrogen and oxygen gases with TIP4P/2005 water. The cavitation inception behaviour is analyzed via Mean First Passage Time method. Water with dissolved gases has a higher nucleation rate and is easier to cavitate than pure water. At the same gas concentration, the cavitation of water with nitrogen is promoted to a greater extent than that with oxygen. The number and energy of hydrogen bond (HB) are further calculated by the Acceptor-Hydrogen-Donor method to explain this promotion mechanism. The number and energy of HB in water with gases decrease compared with those in pure water. The introduction of gases weakens the HB network and promotes cavitation inception because of weaker interactions between gas and water molecules. A model is developed to describe the relationship between nucleation rate and HB energy. Gas molecules assemble on the surface of bubbles during water cavitation, which may decrease the free energy of bubble surface, maintain the existing bubble, and contribute to the growth process. GRAPHICAL ABSTRACT
登录
查看更多内容
DOI：
10.1179/imtr.1986.31.1.1
发表时间：
1986-01
期刊：
International Metals Reviews
影响因子：
--
作者：
A. Karimi;J. Martín
通讯作者：
A. Karimi;J. Martín
影响因子：
3.2
作者：
Song, WD;Hong, MH;Chong, TC
通讯作者：
Chong, TC
影响因子：
1.8
作者：
Davitt, Kristina;Arvengas, Arnaud;Caupin, Frederic
通讯作者：
Caupin, Frederic
DOI：
10.1201/9781439822050
发表时间：
1966
期刊：
--
影响因子：
--
作者：
R. Hockney;J. Eastwood
通讯作者：
R. Hockney;J. Eastwood
影响因子：
4.4
作者：
KENNAN, RP;POLLACK, GL
通讯作者：
POLLACK, GL