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为考察MS(Materials Studio)软件是否能对金属或者合金催化剂在沸石等载体表面及孔道中负载及烧结等行为进行分子模拟研究。首次尝试利用MS软件、COMPASS力场以及软件自有分析手段对1.0~6.0 nm 7种不同粒径的金纳米团簇的熔点进行了模拟计算。模拟研究发现,可以通过系统的能量、径向分布函数、粒径大小以及定向相关函数随温度变化曲线的异变来联合判断纳米团簇的熔点范围,而其中定向相关函数法是全新且有效的方法。模拟得到的不同粒径金纳米粒子熔点与文献报道的经验式计算值具有一定的可比性,说明本工作所采用的研究方法是可靠的。
In order to investigate whether MS (Materials Studio) software can simulate the loading and sintering of metal or alloy catalysts on zeolite and other carrier surfaces and pores. The first attempt to use MS software, COMPASS force field and software analysis of its own method of 1.0 ~ 6.0 nm seven different size gold nanoparticles cluster melting point simulation. The simulation study shows that the melting range of nanoclusters can be jointly determined by the system energy, radial distribution function, particle size and orientation dependent function with the change of temperature curve, and the directional correlation function method is new and effective method. The simulated melting points of gold nanoparticles with different particle sizes have some comparability with the empirical calculated values reported in the literature, indicating that the research methods adopted in this work are reliable.