A kinetic 5-vertex model is used to investigate hexagon-islands formation on growing single-walled carbon nanotubes (SWCNT). In the model, carbon atoms adsorption and migration processes on the SWCNT edge are consider...A kinetic 5-vertex model is used to investigate hexagon-islands formation on growing single-walled carbon nanotubes (SWCNT). In the model, carbon atoms adsorption and migration processes on the SWCNT edge are considered. These two dynamic processes are assumed to be mutually independent as well as mutually dependent as far as the whole growth of the nanotube is concerned. Key physical parameters of the model are the growth time t, the diffusion length Γ defined as the ratio of the diffusion rate D to the carbon atomic flux F and the SWCNT chiral angle. The kinetic equation that describes the nanotube edge dynamics is solved using kinetic Monte Carlo simulations with the Bortz, Kalos and Lebowitz update algorithm. The behaviors of islands density and size distribution are investigated within the growth parameters’ space. Our study revealed key mechanisms that enable the formation of a new ring of hexagons at the SWCNT edge. The growth occurs either by pre-existing steps propagation or by hexagon-islands growth and coalescence on terraces located between dislocation steps, depending on values of model parameters. This should offer a road map for edge design in nanotubes production. We also found that in appropriate growth conditions, the islands density follows Gaussian and generalized Wigner distributions whereas their size distribution at a given growth time shows a decreasing exponential trend.展开更多
The adsorption behavior of benzene and propylene in zeolite ZSM-5 was studied by Grand Canonical Monte Carlo（GCMC） simulations. It could be found that benzene and propylene molecules showed different adsorption beha...The adsorption behavior of benzene and propylene in zeolite ZSM-5 was studied by Grand Canonical Monte Carlo（GCMC） simulations. It could be found that benzene and propylene molecules showed different adsorption behavior in the zeolite cavities. The loadings of propylene were significantly larger than those of benzene at 100 kPa. From the figures of potential energy distribution, the potential energy of benzene/zeolite was more negative than that of propylene/zeolite, so benzene could be adsorbed more stably than propylene. When the temperature was in- creased from 298 to 443 K at 100 kPa, the loading ofpropylene was reduced from 99 to 82 molecules, whereas that of benzene changed little. When benzene and propylene were adsorbed in zeolite simultaneously, the competitive adsorption of them occurred; therefore, the potential energy distribution could be changed significantly. Besides, the adsorption isotherms of benzene and propylene in ZSM-5 at 298 and 443 K were simulated. The results exhibit that the different factors influenced the molecular adsorption at various temperatures and pressures, leading to the diffe- rent rules for the adsorption of benzene and propylene molecules in the zeolite. At a low pressure, the unfavorable energy of propylene/zeolite and the ＂commensurate freezing＂ phenomenon of benzene would make the loadings of itself higher than those of propylene. When pressure was higher than 5 kPa, the adsorption of benzene in ZSM-5 would nearly reach saturation.展开更多
基于蒙特卡罗随机模型,模拟铝钢焊接接头界面金属间化合物Fe2Al5的生长过程。针对Fe2Al5的特殊晶体结构,通过随机选定Fe2Al5的 c 轴方向与形核界面的夹角来确定晶粒生长取向,以实际焊接过程的热循环作为模型的温度参考,采用局部抽象的...基于蒙特卡罗随机模型,模拟铝钢焊接接头界面金属间化合物Fe2Al5的生长过程。针对Fe2Al5的特殊晶体结构,通过随机选定Fe2Al5的 c 轴方向与形核界面的夹角来确定晶粒生长取向,以实际焊接过程的热循环作为模型的温度参考,采用局部抽象的网格之间的结合能的变化作为生长驱动力来建立模型。模拟结果表明,不同形核取向下的晶粒生长存在明显的竞争生长现象,而夹角为90°的晶粒生长竞争优势明显,使界面上生长的Fe2Al5呈现“板条状”分布,导致这一现象的根本影响因素为Fe,Al原子在Fe2Al5晶粒中的扩散机制不同,这与实际的试验结果非常符合。展开更多
文摘A kinetic 5-vertex model is used to investigate hexagon-islands formation on growing single-walled carbon nanotubes (SWCNT). In the model, carbon atoms adsorption and migration processes on the SWCNT edge are considered. These two dynamic processes are assumed to be mutually independent as well as mutually dependent as far as the whole growth of the nanotube is concerned. Key physical parameters of the model are the growth time t, the diffusion length Γ defined as the ratio of the diffusion rate D to the carbon atomic flux F and the SWCNT chiral angle. The kinetic equation that describes the nanotube edge dynamics is solved using kinetic Monte Carlo simulations with the Bortz, Kalos and Lebowitz update algorithm. The behaviors of islands density and size distribution are investigated within the growth parameters’ space. Our study revealed key mechanisms that enable the formation of a new ring of hexagons at the SWCNT edge. The growth occurs either by pre-existing steps propagation or by hexagon-islands growth and coalescence on terraces located between dislocation steps, depending on values of model parameters. This should offer a road map for edge design in nanotubes production. We also found that in appropriate growth conditions, the islands density follows Gaussian and generalized Wigner distributions whereas their size distribution at a given growth time shows a decreasing exponential trend.
基金Supported by the National Natural Science Foundation of China(Nos.20576012 and 20625621)
文摘The adsorption behavior of benzene and propylene in zeolite ZSM-5 was studied by Grand Canonical Monte Carlo（GCMC） simulations. It could be found that benzene and propylene molecules showed different adsorption behavior in the zeolite cavities. The loadings of propylene were significantly larger than those of benzene at 100 kPa. From the figures of potential energy distribution, the potential energy of benzene/zeolite was more negative than that of propylene/zeolite, so benzene could be adsorbed more stably than propylene. When the temperature was in- creased from 298 to 443 K at 100 kPa, the loading ofpropylene was reduced from 99 to 82 molecules, whereas that of benzene changed little. When benzene and propylene were adsorbed in zeolite simultaneously, the competitive adsorption of them occurred; therefore, the potential energy distribution could be changed significantly. Besides, the adsorption isotherms of benzene and propylene in ZSM-5 at 298 and 443 K were simulated. The results exhibit that the different factors influenced the molecular adsorption at various temperatures and pressures, leading to the diffe- rent rules for the adsorption of benzene and propylene molecules in the zeolite. At a low pressure, the unfavorable energy of propylene/zeolite and the ＂commensurate freezing＂ phenomenon of benzene would make the loadings of itself higher than those of propylene. When pressure was higher than 5 kPa, the adsorption of benzene in ZSM-5 would nearly reach saturation.
文摘基于蒙特卡罗随机模型,模拟铝钢焊接接头界面金属间化合物Fe2Al5的生长过程。针对Fe2Al5的特殊晶体结构,通过随机选定Fe2Al5的 c 轴方向与形核界面的夹角来确定晶粒生长取向,以实际焊接过程的热循环作为模型的温度参考,采用局部抽象的网格之间的结合能的变化作为生长驱动力来建立模型。模拟结果表明,不同形核取向下的晶粒生长存在明显的竞争生长现象,而夹角为90°的晶粒生长竞争优势明显,使界面上生长的Fe2Al5呈现“板条状”分布,导致这一现象的根本影响因素为Fe,Al原子在Fe2Al5晶粒中的扩散机制不同,这与实际的试验结果非常符合。
