摘要
利用全原子分子动力学与巨正则蒙特卡洛模拟方法,研究不同四氧化二氮(N_(2)O_(4))含量、温度和压力对N_(2)O_(4)在氟醚橡胶中扩散和吸附行为的影响。结果表明,随着N_(2)O_(4)含量增加,体系自由体积越大,因而增加了N_(2)O_(4)的扩散速率。当体系压力增大时,体系自由体积逐渐变小,N_(2)O_(4)扩散速率减小。此外,温度的上升既提高了自由体积又增大了原子的运动速度,因此提高了N_(2)O_(4)的扩散速率,并表现出阿伦尼乌斯关系。进一步地,N_(2)O_(4)在氟醚橡胶中的溶解度系数随着温度的上升迅速下降。所以,N_(2)O_(4)在氟醚橡胶中的渗透系数随着温度的上升先微弱上升然后迅速下降。
The influence of the dinitrogen tetroxide(N_(2)O_(4))content,temperature and pressure on the diffusion and adsorption behavior of N_(2)O_(4) in fluoroether rubber was investigated by employing the full atomic molecular dynamics simulation and grand canonical Monte Carlo simulation.The results show that the free volume of the system increases with the N_(2)O_(4) content,which enhances their diffusion coefficient.In addition,the free volume of the system becomes smaller with increasing the external pressure which reduces the diffusion coefficient.Furthermore,the high temperature increases not only the free volume but also the velocity of atoms.As a result,the diffusion coefficient of N_(2)O_(4) is increased which exhibits an Arrhenius-like behavior.Moreover,the solubility coefficient of N_(2)O_(4) in fluoroether rubber decreases rapidly with the increase of temperature.Therefore,the permeability coefficient of N_(2)O_(4) in fluoroether rubber first increases slightly and then decreases with the increase of temperature.
作者
段晓慧
张都
高洋洋
张欢
许文
DUAN Xiaohui;ZHANG Du;GAO Yangyang;ZHANG Huan;XU Wen(Beijing Engineering Research Center of Advanced Elastomers,Beijing University of Chemical Technology,Beijing 100029;Unit 91515 of the People’s Liberation Army,Sanya 572000;Aerospace Research Institute of Materials&Processing Technology,Beijing 100076)
出处
《宇航材料工艺》
CAS
CSCD
北大核心
2021年第3期32-37,共6页
Aerospace Materials & Technology
关键词
氟醚橡胶
四氧化二氮
扩散
吸附
分子动力学模拟
Fluoroether rubber
Dinitrogen tetroxide
Diffusion
Adsorption
Molecular dynamics simulation
