NSF/DOE Partnership on Advanced Combustion Engines: Sooting Behavior of Conventional and Renewable Diesel-Fuel Compounds and Mixtures

CBET 1258654PI: Lisa D. Pfefferle，耶鲁大学；合作负责人：耶鲁大学查尔斯·s·麦克纳利合作者：桑迪亚国家实验室查尔斯·穆勒合作者：雪佛龙公司威廉·坎内拉这项研究将开发替代燃料，可以复制传统和替代柴油燃料的烟尘特性。替代燃料是一种只含有少量化学成分的混合物，它模拟了含有数千种成分的真实燃料的特性。它们对于进行柴油发动机的计算模拟是必要的，因为任何包含真实燃料中所有重要成分的详细化学动力学机制都将非常庞大，使计算变得不可行的。在项目期间，将在实验室燃烧器中对具有代表性的柴油燃料的各个组分进行烟尘趋势测量。这些数据将用于发展燃料结构和烟尘产生之间的定量关系，可用于估计未测量化合物的烟尘倾向，并有助于开发较少烟尘的燃料。还将测量混合物的熏烟倾向，以制定和测试规则，从单个成分的熏烟倾向预测混合物。然后，将测量实际柴油燃料和配制成具有相同烟灰倾向的替代混合物的烟灰倾向。最后，这些替代品将在实验室燃烧器和实际柴油发动机上进行测试。柴油发动机排放到大气中的碳质烟尘颗粒直接危害人体健康；因此，提高燃油效率的新发动机设计和概念只有在不增加烟尘排放的情况下才可行。计算机辅助设计工具对于优化发动机是至关重要的，同时高效和无污染，这是不可能使用真正的燃料，由于大量的燃料成分。这项研究将开发简单燃料混合物的配方，模拟发动机中烟灰的形成，但可以很容易地计算出来。此外，我们开发的结构性质关系将广泛适用于科学家为尚未开发的燃料建立替代品。

CBET 1258654PI: Lisa D. Pfefferle, Yale University; Co-PI: Charles S. McEnally, Yale UniversityCollaborator: Charles Mueller, Sandia National LaboratoryCollaborator: William Cannella, Chevron CorporationThis research will develop surrogate fuels that can replicate the sooting characteristics of conventional and alternative diesel fuels. Surrogate fuels are mixtures with only a few chemical components that mimic the properties of real fuels that contain thousands of components. They are necessary to perform computational simulations of diesel engines because any detailed chemical kinetic mechanism that included all of the significant components in real fuels would be prohibitively large and render computations unfeasible. During the project sooting tendencies will be measured in laboratory burners for individual components representative of diesel fuels. This data will be used to develop quantitative relationships between fuel structure and soot production that can be used to estimate sooting tendencies of unmeasured chemical compounds and aid in the development of less sooting fuels. Sooting tendencies will also be measured for mixtures to develop and test rules for predicting the sooting tendencies of mixtures from those of their individual components. Then sooting tendencies will be measured for real diesel fuels and surrogate mixtures formulated to have the same sooting tendency. Finally, the surrogates will be tested in the laboratory burners and in actual diesel engines. Emissions of carbonaceous soot particles from diesel engines into the atmosphere directly harm human health; therefore new engine designs and concepts that improve fuel efficiency are only viable if they do not increase soot emissions. Computer aided design tools are critical for optimizing engines to be simultaneously efficient and nonpolluting and this is not possible using real fuels due to the large number of fuel components. This research will develop recipes for simple fuel mixtures that mimic soot formation in engines yet can be easily computed. In addition, the structure property relationships we develop will be broadly useful for scientists building surrogates for yet to be developed fuels.