应用一种反映分子局部微环境描述子--原子电性相互作用矢量(vector of atomic elec-tronegative interaction,AEIV)和原子杂化状态指数(Atomic Hybridation State Index,AHSI)对饱和脂肪酮类化合物的55种分子中的153个13C NMR谱建模模拟...应用一种反映分子局部微环境描述子--原子电性相互作用矢量(vector of atomic elec-tronegative interaction,AEIV)和原子杂化状态指数(Atomic Hybridation State Index,AHSI)对饱和脂肪酮类化合物的55种分子中的153个13C NMR谱建模模拟,应用多元线性回归方法得到定量结构波谱关系(QSSR)模型的复相关系数RMM=0.997,标准偏差为SDMM=7.155.采用留一法交互检验的结果是RCV=0.993,SDCV=10.195.并随机抽出三部分分子进行检验,得到的相关系数分别是RMM1=0.996,RMM2=0.996,RMM3=0.999.研究结果表明使用AEIV和AHSI所建模型预测能力是相当稳定的.展开更多
We built a three-dimensional irregular network model which can adequately describe reservoir rock pore-throat structures. We carried out numerical simulations to study the NMR T2 distribution of water-saturated rocks....We built a three-dimensional irregular network model which can adequately describe reservoir rock pore-throat structures. We carried out numerical simulations to study the NMR T2 distribution of water-saturated rocks. The results indicate that there is a good correlation between T2 distribution and the pore radius frequency histogram. The total T2 distribution can be partitioned into pore body and pore throat parts. The effect of parameters including throat radius, pore-throat ratio, and coordination number of the micro- pore structure on the T2 distribution can be evaluated individually. The result indicates that： 1 ） with the increase of the pore throat radius, the T2 distribution moves toward longer relaxation times and its peak intensity increases; 2） with the increase of the pore-throat ratio, the T2 distribution moves towards longer T2 with the peak intensity increasing and the overlap between pore body T2 and pore throat T2 decreasing; 3） With the increase of connectivity, the short T2 component increases and peak signal intensity decreases slightly.展开更多
文摘应用一种反映分子局部微环境描述子--原子电性相互作用矢量(vector of atomic elec-tronegative interaction,AEIV)和原子杂化状态指数(Atomic Hybridation State Index,AHSI)对饱和脂肪酮类化合物的55种分子中的153个13C NMR谱建模模拟,应用多元线性回归方法得到定量结构波谱关系(QSSR)模型的复相关系数RMM=0.997,标准偏差为SDMM=7.155.采用留一法交互检验的结果是RCV=0.993,SDCV=10.195.并随机抽出三部分分子进行检验,得到的相关系数分别是RMM1=0.996,RMM2=0.996,RMM3=0.999.研究结果表明使用AEIV和AHSI所建模型预测能力是相当稳定的.
文摘We built a three-dimensional irregular network model which can adequately describe reservoir rock pore-throat structures. We carried out numerical simulations to study the NMR T2 distribution of water-saturated rocks. The results indicate that there is a good correlation between T2 distribution and the pore radius frequency histogram. The total T2 distribution can be partitioned into pore body and pore throat parts. The effect of parameters including throat radius, pore-throat ratio, and coordination number of the micro- pore structure on the T2 distribution can be evaluated individually. The result indicates that： 1 ） with the increase of the pore throat radius, the T2 distribution moves toward longer relaxation times and its peak intensity increases; 2） with the increase of the pore-throat ratio, the T2 distribution moves towards longer T2 with the peak intensity increasing and the overlap between pore body T2 and pore throat T2 decreasing; 3） With the increase of connectivity, the short T2 component increases and peak signal intensity decreases slightly.
