Monte Carlo Simulation of Single- and Binary-Component Adsorption of CO2, N2, and H2in Zeolite Na-4A

2003 ◽  
Vol 17 (4) ◽  
pp. 977-983 ◽  
Author(s):  
E. Demet Akten ◽  
Ranjani Siriwardane ◽  
David S. Sholl
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Binary Component ◽  
Adsorption Of Co2 ◽  
Component Adsorption

Grand canonical Monte Carlo simulation of the adsorption of CO2 on silicalite and NaZSM-5

1997 ◽  
Vol 120 (1-2) ◽  
pp. 81-84 ◽  
Author(s):  
Akiyasu Hirotani ◽  
Koichi Mizukami ◽  
Ryuji Miura ◽  
Hiromitsu Takaba ◽  
Takeshi Miya ◽  
...  
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Grand Canonical Monte Carlo ◽  
Adsorption Of Co2 ◽  
Grand Canonical

Adsorption of methanol, methanal, toluene, ethylbenzene, and styrene in zeolites: a grand canonical Monte Carlo simulation study

2017 ◽  
Vol 95 (12) ◽  
pp. 1241-1247
Author(s):  
Fei Zhao ◽  
XiShang Sun ◽  
Ruifeng Lu ◽  
Lihua Kang
Keyword(s):  
Monte Carlo ◽  
Adsorption Capacity ◽  
Molecular Structures ◽  
Grand Canonical Monte Carlo ◽  
Monte Carlo Simulation Study ◽  
Binary Component ◽  
Adsorption Behaviors ◽  
Increasing Temperature ◽  
Grand Canonical ◽  
Component Adsorption

In this study, the adsorption behaviors of methanol, methanal, toluene, ethylbenzene, and styrene molecules in FAU, FER, CON, and MWW zeolites were investigated. The adsorption isotherms of the five adsorbates in the four zeolites at 298 and 350 K were simulated using grand canonical Monte Carlo simulations. Moreover, binary component adsorptions were considered. The results revealed that the saturated adsorption capacity of single components in different zeolites decreased in the order of FAU > MWW > CON > FER, and the adsorption capacity of the five adsorbates in the same zeolite decreased in the order of methanal > methanol > toluene > styrene > ethylbenzene. The equilibrium adsorption capacity slightly decreased with increasing temperature. In terms of binary component adsorption, intense competition existed between the smaller adsorbed molecules. As the differences among the molecular structures increased, the competition in adsorption became more intense.

Electron Scattering in Solids

1990 ◽  
Vol 48 (2) ◽  
pp. 4-5
Author(s):  
Ryuichi Shimizu ◽  
Ze-Jun Ding
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Angular Distribution ◽  
Elastic Scattering ◽  
Electron Scattering ◽  
Cross Sections ◽  
Expansion Method ◽  
Electron Excitation ◽  
Partial Wave Expansion ◽  
Backscattered Electrons

Monte Carlo simulation has been becoming most powerful tool to describe the electron scattering in solids, leading to more comprehensive understanding of the complicated mechanism of generation of various types of signals for microbeam analysis.The present paper proposes a practical model for the Monte Carlo simulation of scattering processes of a penetrating electron and the generation of the slow secondaries in solids. The model is based on the combined use of Gryzinski’s inner-shell electron excitation function and the dielectric function for taking into account the valence electron contribution in inelastic scattering processes, while the cross-sections derived by partial wave expansion method are used for describing elastic scattering processes. An improvement of the use of this elastic scattering cross-section can be seen in the success to describe the anisotropy of angular distribution of elastically backscattered electrons from Au in low energy region, shown in Fig.l. Fig.l(a) shows the elastic cross-sections of 600 eV electron for single Au-atom, clearly indicating that the angular distribution is no more smooth as expected from Rutherford scattering formula, but has the socalled lobes appearing at the large scattering angle.

Determination of Stoichiometry of GaAs Component in (Gaas)Ge Epitaxially Grown Thin Films by Electron Microprobe X-Ray Analysis

1990 ◽  
Vol 48 (2) ◽  
pp. 264-265
Author(s):  
D. R. Liu ◽  
S. S. Shinozaki ◽  
R. J. Baird
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Compound Semiconductors ◽  
Energy Dispersive Analysis ◽  
X Ray ◽  
Metastable Alloys ◽  
Lower Voltage

The epitaxially grown (GaAs)Ge thin film has been arousing much interest because it is one of metastable alloys of III-V compound semiconductors with germanium and a possible candidate in optoelectronic applications. It is important to be able to accurately determine the composition of the film, particularly whether or not the GaAs component is in stoichiometry, but x-ray energy dispersive analysis (EDS) cannot meet this need. The thickness of the film is usually about 0.5-1.5 μm. If Kα peaks are used for quantification, the accelerating voltage must be more than 10 kV in order for these peaks to be excited. Under this voltage, the generation depth of x-ray photons approaches 1 μm, as evidenced by a Monte Carlo simulation and actual x-ray intensity measurement as discussed below. If a lower voltage is used to reduce the generation depth, their L peaks have to be used. But these L peaks actually are merged as one big hump simply because the atomic numbers of these three elements are relatively small and close together, and the EDS energy resolution is limited.

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