CAJ | 학술논문

为了煤的洁净、高效和高附加值利用，需要从分子水平上了解煤的结构。在文献[5]中，作者以元素分析和13C核磁共振为依据构建了神东煤镜质组（SV）的结构模型，所建模型的13CNMR模拟计算结果能很好的和实验结果比对，为了进一步验证该模型的准确性，以半经验量子化学计算方法VAM P对SV模型结构的红外谱进行了计算。结果显示模拟计算得到的红外谱图与实验谱图相比峰形相似，但整个计算谱明显偏向高波数区域。经过对相关模型化合物的红外谱进行计算，其原因是半经验方法计算所得官能团结构的振动频率均高于实验测试结果。依此对SV结构模型的红外模拟谱进行修正，修正后实验和模拟谱图能很好地吻合，这进一步证实SV结构模型可以真实的反映神东煤镜质组的结构组成特点。
위료매적길정、고효화고부가치이용，수요종분자수평상료해매적결구。재문헌[5]중，작자이원소분석화13C핵자공진위의거구건료신동매경질조（SV）적결구모형，소건모형적13CNMR모의계산결과능흔호적화실험결과비대，위료진일보험증해모형적준학성，이반경험양자화학계산방법VAM P대SV모형결구적홍외보진행료계산。결과현시모의계산득도적홍외보도여실험보도상비봉형상사，단정개계산보명현편향고파수구역。경과대상관모형화합물적홍외보진행계산，기원인시반경험방법계산소득관능단결구적진동빈솔균고우실험측시결과。의차대SV결구모형적홍외모의보진행수정，수정후실험화모의보도능흔호지문합，저진일보증실SV결구모형가이진실적반영신동매경질조적결구조성특점。
The structure of coal needs to be understood from a molecular point of view for clean ,effective and high value-added utilization of coal .In the literature[5] ,molecular structure model of Shendong coal vitrinite (SV) was established by the authors on the basis of experimental results of ultimate analysis and 13 C NMR , and the calculated 13 C NMR spectrum of SV model was consistent with the experimental spectrum .In order to further verify the accuracy of SV structure model established by the authors , the infrared spectrum of SV structure model was calculated using quantum chemistry semi-empirical VAMP in this thesis .The results showed that the peak shape of calculated IR spectrum of SV structure model was similar to the experiment's , but the wave number of calculated IR spectrum was obviously higher than that of experimental spectrum .Ac-cording to the calculated results for model compounds by using the same method ,calculated vibrational fre-quency was higher than that of experiment for the same functional groups .Hence ,the calculated IR spectrum should be corrected .After correction the calculated IR spectrum of SV structure model matched well with the experimental spectrum .In other words ,the SV structure model can truly reflect the structure characteristics of SV .