Density-functional study on Influence Regularity of the External Energy Fields to the Organic Sulfur Structural Characteristics in Coal

Abstract

Abstract:

In order to analyze the response regularity of the organic sulfur structure in coal to microwave, the change rule and bond broken characteristics of the sulfur bond in several typical sulfur model compounds in coal were studied under the different external energy fields using the density functional theory simulation, thus it can make us understand the microwave sulfur removal mechanism furtherly. The results show that the molecular activity and polarity increase for the electric dipole moment increasing with the electric field. The bond length of S-S and C-S in molecular increase with the electric field heightening, the resonance frequency of the each group decrease with the increase of applied electric field, the vibration spectrum intensity also change. It need to consider the changing influence of the molecular activity and polarity of the organic sulfur structure in coal which the external electron fields lead to during the microwave desulfurization process.

Key words: density-functional, microwave desulfurization, the sulfur model compounds, molecular activity and polarity

CLC Number:

0646.8

DU Chuan-mei,Gao-shan,Wang Fei-fan. Density-functional study on Influence Regularity of the External Energy Fields to the Organic Sulfur Structural Characteristics in Coal[J]. J4, 2015, 32(2): 137-143.

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