Cheng Xu, Li Zhigang, He Ya-Ling
Department of Mechanical and Aerospace Engineering, The Hong Kong University of Science and Technology Clear Water Bay Kowloon Hong Kong
Key Laboratory of Thermo-Fluid Science and Engineering of MOE, School of Energy and Power Engineering, Xi'an Jiaotong University Xi'an Shaanxi 710049 PR China
RSC Adv. 2019 Mar 26;9(17):9546-9554. doi: 10.1039/c9ra00317g. eCollection 2019 Mar 22.
In this work, we investigate the effects of temperature and pore size on the release of methane in zeolite nanochannels through molecular dynamics (MD) simulations. The methane release percentage at different temperatures and for different zeolite structures is calculated. In all-silica MFI (silicalite-1) zeolite, it is found that the release percentage increases with increasing temperature roughly at a constant rate when the temperature is below 598 K. For higher temperatures, the release percentage reaches about 90% and remains almost constant. For other structures, the release percentage is greatly affected by the average pore size. The release percentage is determined by the temperature and energy barrier inside the pores. Based on the energy barriers obtained in MD simulations, theoretical predictions of the release percentage are made, which are in good agreement with numerical results.
在这项工作中，我们通过分子动力学（MD）模拟研究了温度和孔径对沸石纳米通道中甲烷释放的影响。计算了不同温度和不同沸石结构下的甲烷释放百分比。在全硅MFI（硅沸石-1）沸石中，发现当温度低于598K时，释放百分比大致以恒定速率随温度升高而增加。对于更高的温度，释放百分比达到约90%并几乎保持恒定。对于其他结构，释放百分比受平均孔径的影响很大。释放百分比由孔内的温度和能垒决定。基于MD模拟获得的能垒，对释放百分比进行了理论预测，其与数值结果吻合良好。
