Abstract Dibenzofurans, oxygen-containing heterocyclic aromatics, are ubiquitous in crude oils. Their geochemical implications in petroleum geochemistry have been studied in numerous previous publications. Here, we present the distribution of dibenzofuran and its methylated homologues, and calculate the polarity and solubility of methyldibenzofuran isomers based on the Connolly surfaces and molecular dynamics simulation. The results show that the geo-chromatographic fractionation effect is evident due to absorption onto the water/silica matrix carrier bed during the oil migration process. Two potential molecular indicators relative to dibenzofurans, i.e. the total content of dibenzofurans and the relative abundances of 1-methyldibenzofuran to 4-methyldibenzofuran, are proposed for tracing the oil migration orientation and filling pathways. These two indicators were applied successfully in Paleozoic marine carbonate and Tertiary lacustrine sandstone reservoirs. The variations of source input, depositional environment, and maturity for oils from same source bed/kitchen appear to have no significant effect on these two indicators. It suggested that these two dibenzofuran indicators are potentially effective molecular tracers for orientation and filling pathways in oil migration.

中文翻译：

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地下石油运移过程中二苯并呋喃的分馏：基于分子动力学模拟和储层地球化学

摘要 二苯并呋喃是含氧杂环芳烃，在原油中普遍存在。它们在石油地球化学中的地球化学意义已在许多以前的出版物中进行了研究。在这里，我们介绍了二苯并呋喃及其甲基化同系物的分布，并基于 Connolly 表面和分子动力学模拟计算了甲基二苯并呋喃异构体的极性和溶解度。结果表明，由于在油迁移过程中吸附到水/二氧化硅基质载体床上，地层色谱分馏效果明显。提出了两个与二苯并呋喃相关的潜在分子指标，即二苯并呋喃的总含量和1-甲基二苯并呋喃至4-甲基二苯并呋喃的相对丰度，用于追踪石油运移方向和充填路径。这两项指标在古生界海相碳酸盐岩和第三系湖相砂岩储层中得到成功应用。来自同一源床/厨房的油的源输入、沉积环境和成熟度的变化似乎对这两个指标没有显着影响。这表明这两种二苯并呋喃指示剂是石油运移中定向和填充途径的潜在有效分子示踪剂。