...于涛 曲广淼 (大庆石油学院化学化工学院 黑龙江大庆 163318) 摘 要 通过分子动力学模拟方法(MD, molecular dynamics simulation), 用GROMACS软件 模拟十二烷基磺酸钠及异构体—1-苯基十二烷基磺酸钠、3-苯基十二烷基磺酸钠...
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本文用分子动力学模拟方法计算同核双原子分子晶体的振动弛豫速率。
In this paper we have calculated the vibrational relaxation rate by molecular dynamics simulation for homonuclear diatomic molecular crystal.
总结了通过分子动力学模拟方法求得导热系数的物理模型和基本算法。
The physical models and fundamental algorithms of MD simulations appropriate for thermal conductivity computations are summarized.
本文用分子动力学模拟方法研究了近固体壁面拟有序液体边界层及其导热特性。
In the present paper a study on thermal conductivity of the quasi-ordered liquid layer on a solid surface was performed by molecular dynamics simulation.
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