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

CBET 1258654 PI：丽莎D. Pfefferle，耶鲁大学;共同研究者：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替代燃料，可以复制传统和替代柴油燃料的烟灰特性。代用燃料是只含有少数化学成分的混合物，它们模仿含有数千种成分的真实的燃料的性质。它们对于进行柴油发动机的计算模拟是必要的，因为包括真实的燃料中的所有重要组分的任何详细的化学动力学机制将是非常大的，并且使计算不可行。在项目期间，将在实验室燃烧器中测量柴油燃料代表性单个组分的炭黑趋势。这些数据将用于开发燃料结构和烟灰产生之间的定量关系，可用于估计未测量的化合物的烟灰趋势，并有助于开发烟灰较少的燃料。还将测量混合物的炭黑倾向，以制定和测试规则，从混合物的单个组分预测混合物的炭黑倾向。然后测量真实的柴油燃料和配制成具有相同炭黑趋势的替代混合物的炭黑趋势。最后，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烟颗粒直接危害人类健康;因此，只有在不增加碳烟排放的情况下，提高燃料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使其同时高效和无污染是至关重要的，而这是不可能使用真实的燃料的，因为燃料组分的数量很大。这项研究将开发简单燃料混合物的配方，模拟发动机中的烟灰形成，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.