摘要
采用分子动力学(MD)方法,模拟了Cn(n=60,180,240,540),以及C60@C240富勒烯在水中的速度衰减过程,得到了它们的阻力-速度与阻力-雷诺(Re)数关系曲线;进而将MD模拟的阻力结果和低Re数宏观流体力学中球的Stokes阻力解进行了对比。研究表明,低Re数下,富勒烯在水中的阻力要比传统流体力学中球的Stoke解高两个数量级;富勒烯在水中的阻力可通过Stokes解乘以(110.38-1.48／Re)近似估算。
By using the MD （molecular dynamics） method, the deceleration of Cn（n=60, 180, 240, 540） and C60@C240 fullerenes is simulated in aqueous solution; their curves of resistance-velocity and resistance-Re（Renault） number are obtained; further the MD results are compared with the Stokes ones of sphere, i.e. the macroscopic theoretical FM（fluid mechanics） results for low Re number. It is shown that, under low Re number, the resistance of the fullerenes in aqueous solution is higher than the Stokes results by two orders of magnitude, and it can be estimated through the Stokes results multiplied by （110.38-1.48/Re）.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2007年第6期819-822,共4页
Computers and Applied Chemistry
基金
南航大科研创新基金(05-Y103)资助.
