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Group contribution method for multicomponent evaporation with application to transportation fuels

机译：多组分蒸发的基团贡献法及其在运输燃料中的应用

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摘要

Transportation fuels consist of a large number of species that belong to different families of compounds. Predictions of physical and chemical properties of such multicomponent fuels require the accurate description of evaporation rates of all species initially contained in the liquid phase. Existing computational approaches are yet to do this without difficulty due to the lack of experimental data for physical properties of fuel components. In addition, a vast number of assumptions, which include idealized compositions and interpolation equations calibrated using experiments, are being introduced to make the problem tractable. By addressing this issue, an approach based solely on functional groups that are present in the components of the fuel is developed. This formulation is coupled to a multicomponent evaporation model to account for non-ideal behavior of mixtures and the consideration of pressure and temperature variations. This is done by using the fuel composition to evaluate the acentric factor and critical properties of each fuel component followed by the evaluation of certain physical properties using a group contribution method. This procedure thus allows the evaluation of evaporation rates of practical fuels based only on the intrinsic functional groups and their relative abundance. Studies of common fuel blends including those belonging to the Jet-A and JP-8 classes related to evaporation rates, distillation characteristics and speciation are presented. A discussion of the effect of polar species on evaporation properties utilizing the UNIFAC approach for non-ideal mixtures is presented. Due to the generalized nature of this approach, the proposed method provides an effective alternative to existing computational techniques dedicated to multicomponent droplet evaporation.
机译：运输燃料由属于不同化合物族的大量物质组成。对这种多组分燃料的物理和化学性质的预测需要准确地描述最初包含在液相中的所有物质的蒸发速率。由于缺乏用于燃料成分的物理性质的实验数据，现有的计算方法尚未做到这一点。另外，为了使问题易于处理，引入了许多假设，其中包括理想化的成分和使用实验校准的插值方程。通过解决该问题，开发了一种仅基于燃料组分中存在的官能团的方法。该公式与多组分蒸发模型耦合，以说明混合物的非理想行为以及对压力和温度变化的考虑。这是通过使用燃料成分评估每个燃料成分的偏心因子和临界特性，然后使用基团贡献法评估某些物理特性来完成的。因此，该程序仅基于内在官能团及其相对丰度就可以评估实际燃料的蒸发速率。提出了对普通燃料混合物的研究，包括属于Jet-A和JP-8类别的混合物，它们与蒸发速率，蒸馏特性和形态有关。讨论了使用UNIFAC方法对非理想混合物使用极性物质对蒸发性能的影响。由于该方法的一般性质，所提出的方法为致力于多组分液滴蒸发的现有计算技术提供了有效的替代方法。

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