10.Argonne Upper Freeport Coalの超分子モデル構造

概要

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Upper Freeport coal was extracted and fractionated at room temperature. For AS fraction obtained liquid-state ^<13>C NMR spectrum was measured. A model structure for AS was constructed by using the NMR chemical shift calculation. For the extraction residue (MI), a model structure was constructed, and the calculated ^<13>C NMR spectrum was in excellent agreement with the observed one. Associated structure of coal molecules having a continuous molecular-weight distribution from the lighter fraction (AS) to the heaviest residue (MI) was assumed for the model structure of the coal. Conformation of the raw coal was determined by the MM-MD calculation under periodic boundary condition, which makes the coal have the anisotropic structure. Finally, the energy-minimum conformation was determined, and the estimated physical density was 1.28g/cm^3, in good agreement with the experimentally obtained value of 1.30g/cm^3.
一般社団法人日本エネルギー学会の論文
2000-09-28