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；共同PI：Charles S.McEnally，耶鲁大学合作者：Charles Mueller，桑迪亚国家实验室合作者：William Cannella，雪佛龙公司这项研究将开发能够复制传统和替代柴油的烟尘特性的替代燃料。替代燃料是一种只含有几种化学成分的混合物，它模仿了含有数千种成分的真实燃料的性质。它们是进行柴油发动机计算模拟所必需的，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会大得令人望而却步，使计算变得不可行。在该项目期间，将在实验室燃烧器中测量代表柴油的个别组分的烟尘趋势。这些数据将被用来建立燃料结构和烟尘产生之间的定量关系，可用于估计未测量的化合物的烟尘趋势，并帮助开发烟尘较少的燃料。还将测量混合物的积灰趋势，以制定和测试规则，根据混合物的各个组分预测混合物的积灰趋势。然后，将测量具有相同积灰趋势的真实柴油和替代品混合物的积灰趋势。最后，这些替代品将在实验室燃烧器和实际柴油发动机中进行测试。柴油发动机排放到大气中的碳质烟尘颗粒直接危害人类健康；因此，只有在不增加烟尘排放的情况下，提高燃油效率的新发动机设计和概念才是可行的。计算机辅助设计工具对于优化发动机以同时达到高效和无污染是至关重要的，而使用真正的燃料是不可能的，因为有大量的燃料成分。这项研究将开发简单燃料混合物的配方，这种混合物模拟发动机中的碳烟形成，但可以很容易地计算。此外，我们开发的结构性质关系将广泛用于科学家为尚未开发的燃料构建替代品。

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.