The Absorption Energy and Equilibrium Structure Analysis of CH4 on Coal Molecules

Hua Ping Yang; Ming Li; Zheng Xin Yan; Dong Zhi Yan

doi:10.4028/www.scientific.net/AMR.807-809.2366

Paper Titles

Experimental Research on the Stability of Airflow in Diagonal Network during Fire
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Effect of Reagent Regime on Flotation Performance of Refractory Oxidized Copper Ores Containing a High Content of Slime
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Numerical Simulation Analysis of Different Coal Mine Roadway Support Effect
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Study on Flotation of Leaching Residue from Zinc Oxide Ore
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The Absorption Energy and Equilibrium Structure Analysis of CH₄ on Coal Molecules
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Numerical Simulation of Slope Stability in the First Mining of Open-Pit Coal Mine
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Fesibility Study on Mining Two-Confined-Water Coal Seam in North-China-Type Coalfield - Taking Shuangliu Coal Mine as the Example
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Study on Process Optimization of the Vanadium Containing Hot Metal Pretreatment
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Research on Reasonable Position of Roadway for close Multi-Seam and its Application
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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 807-809The Absorption Energy and Equilibrium Structure...

The Absorption Energy and Equilibrium Structure Analysis of CH₄ on Coal Molecules

Abstract:

The coal molecule model and the absorption model of coal and methane were established according to Van der Walls force. The coal molecule model and the absorption model of coal and methane were optimized and obtained absorption energy and equilibrium structure with the DFT method with 6-311G++ basic sets. The effects of coal molecule on the absorption position, absorption energy and absorption distance of CH₄ were presented by analyzing the Mulliken atomic charges of coal molecules.

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Periodical:

Advanced Materials Research (Volumes 807-809)

Pages:

2366-2370

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.807-809.2366

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Online since:

September 2013

Authors:

Hua Ping Yang, Ming Li, Zheng Xin Yan, Dong Zhi Yan

Keywords:

Absorption, Coal Molecule Model, Density Function Theory

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