火焰场中纳米二氧化钛颗粒碰撞聚并过程理论研讨.pdf

中国工程热物理学会 燃烧学 学术会议论文 编号：094313 火焰场中纳米二氧化钛颗粒碰撞聚并 过程理论研究 颜文，李水清，王俊晶，姚强 （清华大学热能工程系 热科学与动力工程教育部重点实验室 北京 100084 中国） (联系电话:010E-mail:lishuiqing@tsinghua.edu.cn) 摘 要：本文基于分子动力学方法开展了 2nm 锐钛型和金红石型 TiO2 颗粒聚并过程的模拟，探讨了 聚并过程中温度升高、总能量降低的特征，研究了颗粒中心距离随时间变化的规律，对颗粒聚并过程 的原子扩散物理本质进行了诠释。进而，建立了基于原子扩散、表面积线性衰减理论的唯象模型的常 微分方程组(ODE)，并和分子动力学(MD)对完全聚并过程的结果进行了对比。分子动力学模型可以获 得纳米颗粒聚并过程的微观信息，可以用来修正并完善简化唯象模性。 关键词：二氧化钛 纳米颗粒 聚并 分子动力学 唯象模性 Molecular Dynamics Computation on Collision-Coalescence Process of Binary Titania Nano-particles in Flames Yan Wen, Li Shui-qing, Wang Jun-jing, Yao Qiang Key Laboratory for Thermal Science and Power Engineering of Ministry of Education, Tsinghua University, Beijing, 100084, P. R. China (Tel: 010 E-mail: lishuiqing@mail.tsinghua.edu.cn) Abstract : The collision-coalescence process of 2nm titiania nano-particle, either anatase or rutile, has been studied thourgh the use of classical molecular dynamics (MD) simulation. MD results not only illustrates the temperature and energy changes during coalescence process, but also shows the variation of particle-particle center distance with time that is a basis of particle dynamics model. In addition, a phenomenological model based on surface-area reduction, solid-state diffusion, etc, is introduced and its numerically ordinary differential equations (ODE) are built. MD results nearly coincides with ODE for rutile titania, but differs a little for anatase titania in the a relatively low-temperature zone. MD simulation can provide a solid basis for the correction of the existing phenomenological model, since the latter only consider the en