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基于密度泛函理论研究聚醚类破乳剂的构效关系
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作者 何海峰 孙立梅 +4 位作者 杨风斌 刘凌枫 王刚 于滨 吴达 《日用化学工业(中英文)》 CAS 北大核心 2024年第5期499-506,共8页
油田采出液处理工艺中化学破乳剂的使用能够大大提升工作效率并且节约成本,其中聚醚类破乳剂的应用最为广泛,研究聚醚类破乳剂的构效关系对于新型破乳剂的研发及应用至关重要。本文首先对几种聚醚类破乳剂和反相破乳剂的破乳效果进行了... 油田采出液处理工艺中化学破乳剂的使用能够大大提升工作效率并且节约成本,其中聚醚类破乳剂的应用最为广泛,研究聚醚类破乳剂的构效关系对于新型破乳剂的研发及应用至关重要。本文首先对几种聚醚类破乳剂和反相破乳剂的破乳效果进行了评价和比较,然后根据沥青质分子的结构特点及现有聚醚类破乳剂和反相破乳剂的类型,选取了相应的模型分子,通过密度泛函理论(DFT)中B3LYP/6-31G基组得到其最优分子几何构型和静电势分布图,并利用泛函M062X/6-31G基组计算了聚醚类破乳剂模型分子分别与沥青质模型分子和水分子之间的相互作用能。结合聚醚类破乳剂和反相破乳剂的破乳性能评价结果,进而分析了聚醚类破乳剂的构效关系。结果表明,由理论化学计算结果所推测的破乳剂的破乳性能差异与其实际破乳效果相一致:具有支状结构、聚合度较高的聚醚类破乳剂的效果优于线型结构、聚合度较低的聚醚类破乳剂;酚醛树脂聚醚的破乳效果优于酚胺树脂聚醚,而反相破乳剂中则是多元醇聚醚类反相破乳剂的效果较优。该工作的开展表明采用密度泛函理论进行破乳剂的构效关系研究是可行的,能够为未来新型破乳剂的制备及选用奠定重要的理论基础和提供参考依据。 展开更多
关键词 原油 破乳剂 聚醚 密度泛函理论 构效关系
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SYNTHESIS AND CHARACTERIZATION OF A NOVEL BLUE LIGHT EMITTING ROD-COIL DIBLOCK OLIGOMER 被引量:1
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作者 Lifang Yang haifeng he +2 位作者 Hongqing Cao Xinhua Wan Qi-feng Zhou Department of Polymer Science & Engineering College of Chemistry & Molecular Engineering Peking University Beijing 100871, China 《Chinese Journal of Polymer Science》 SCIE CAS CSCD 2002年第5期401-407,共7页
Four new rod-coil diblock molecules, which had well-defined para-phenylene oligomers (PPP, from biphenyl to quinquephenyl) as rigid segments and poly(ethylene oxide) (PEO, M-w ca. 750) as flexible segments, were synth... Four new rod-coil diblock molecules, which had well-defined para-phenylene oligomers (PPP, from biphenyl to quinquephenyl) as rigid segments and poly(ethylene oxide) (PEO, M-w ca. 750) as flexible segments, were synthesized. The chemical structure and the number of repeating unit in PEO coil and PPP rod were characterized by H-1-NMR and MALDI-TOF mass spectrometry. The diblock oligomers showed good solubility in common organic solvents and aggregated in water as characterized by a blue shift in UV-vis absorption spectra, a red shift in emission spectra, quenching of the fluorescence and formation of the microfibrilla and fractal-like structures. The formation of different supramolecular structures meant that this effort might lead to commercial important highly organized functional materials. 展开更多
关键词 rod-coil diblock oligomer MALDI-TOF mass spectrometry microfibrilla aggregate fractal-like pattern
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Numerical study on fatigue crack propagation behaviors in lubricated rolling contact 被引量:4
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作者 haifeng he Huaiju LIU +1 位作者 Caichao ZHU Andrea MURA 《Chinese Journal of Aeronautics》 SCIE EI CAS CSCD 2021年第9期24-36,共13页
The surface-initiated Rolling Contact Fatigue(RCF)including pitting and micro-pitting is one of the key issues affecting the reliability of tribological components such as gears and bearings used in various devices.In... The surface-initiated Rolling Contact Fatigue(RCF)including pitting and micro-pitting is one of the key issues affecting the reliability of tribological components such as gears and bearings used in various devices.In this work,a surface-initiated crack Finite Element(FE)model which considers the effect of lubricant on crack faces was developed to investigate surface-initiated RCF using an automatic crack propagating Python script.Different lubricating states,initial crack parameters and loading conditions were simulated to analyze the evolution of crack propagation and the Stress Intensity Factors(SIFs).The RCF crack propagation path and life were predicted by employing the Maximum Tangential Stress(MTS)criterion coupled with the Paris’s law.A typical RCF failure is predicted in the numerical simulation.Results reveal that the lubricating pressurization dominates the surface-initiated RCF.In addition,the initial crack angle has a significant effect on the RCF crack propagation path and the fatigue life. 展开更多
关键词 Fatigue crack propagation Finite element Life prediction Lubricating states Rolling Contact Fatigue(RCF) Stress Intensity Factors(SIFs)
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