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Molecular Simulation of Hydrogen adsorption Density in Single-Walled Carbon Nanotubes and multilayer adsorption Mechanism

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Journal of Materials Science & Technology 2005年第1期21卷 123-127页

作者： LianquanGUO ChangxiangMA ShuaiWANG HeMA XinLI SchoolofSciences ShenyangUniversityofTechnologyShenyang110023China SchoolofSciences ShenyangUniversityofTechnologyShenyang110023China//SchoolofSciencesNortheasternUniversityShenyang110004China SchoolofSciences NortheasternUniversityShenyang110004China SchoolofBasicCourses ShenyangPharmaceuticalUniversityShenyang110015China

The adsorption of hydrogen onto single-walled carbon nanotubes (SWCNTs) was studied by molecular dynamics (MD) sim'lation. It was found that the hydrogen molecules distribute regularly inside and outside of the tube. Density distribution was computed for H2 molecule. Theoretical analysis of the result showed the multilayer adsorption mechanism of SWCNTs. The storage of H2 in SWCNTs is computed, which provides essential theoretical reference for further study of hydrogen adsorption in SWCNTs.

关键词： Single-walled carbon nanotubes Molecular dynamics multilayer adsorption Hydrogen storage

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multilayer adsorption mechanism of coal surface adsorption to three oxygen molecule

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Journal of Coal Science & Engineering(China) 2008年第4期14卷 558-561页

作者：王雪峰李治刚王鑫阳孙艳秋 Liaoning Technical University Fuxin 123000China

Compared chemical bonds change situation of coal surface and oxygen mole- cules before and after coal surface adsorption to three oxygen molecules,after adsorption each oxygen molecule's chemical bond got longer,but had not broken,the coal surface's chemical bonds changed a *** proves that the coal surface adsorption to five oxygen molecules is the physical adsorption and is the multilayer adsorption according to the op- timized geometry *** oxygen molecule's bond length that adsorbed by the side chain of coal surface changes most from 1.258 2×10^(-10) m to 1.316 8×10^(-10) m,which indi- cates this oxygen molecular to be the *** analysis of charge population reveals that how many electrons shift in the atom is directly proportional to the change of chemical *** more electrons shift in the atom,the more molecule chemical bond changes. In the adsorption state,which is composed of coal surface and five oxygen molecules,the vibration frequency of oxygen molecules drops off,and the adsorption energy reached by calculation is 202.11 kJ/mol.

关键词： coal spontaneous combustion multilayer adsorption charge population noncrystal microcosmic adsorption mechanism

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Modeling of coal swelling induced by water vapor adsorption

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Frontiers of Chemical Science and Engineering 2012年第1期6卷 94-103页

作者： Zhejun PAN CSIRO Earth Science and Resource Engineering Clayton 3168 Australia

Gas adsorption-induced coal swelling is a well- know phenomenon. Coal swelling or shrinkage by adsorption or desorption of water vapor has not been well understood but has significant implications on gas drainage process for underground coal mining and for primary and enhanced combed methane production. Decreased matrix moisture content leads to coal shrinkage and thus the change of cleat porosity and permeability under reservoir conditions. Unlike gas adsorption in coal which usually forms a single layer of adsorbed molecules, water vapor adsorption in the coal micropores forms multilayer of adsorbed molecules. In this work, a model has been developed to describe the coal swelling strain with respect to the amount of moisture intake by the coal matrix. The model extended an energy balance approach for gas adsorption-induced coal swelling to water vapor adsorption-induced coal swelling, assuming that only the first layer of adsorbed molecules of the multilayer adsorption changes the surface energy, which thus causes coal to swell. The model is applied to describe the experimental swelling strain data measured on an Aus- tralian coal. The results show good agreement between the model and the experimental data.

关键词： multilayer adsorption vapour pressure coalshrinkage relative humidity permeability

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