Modelling the internal structure of nascent soot particles
Modelling the internal structure of nascent soot particles
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模拟新生烟灰颗粒的内部结构
DOI：
10.1016/j.combustflame.2009.11.013
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发表时间：
2010
影响因子：
4.4
通讯作者：
Totton T
中科院分区：
文献类型：
--
作者：
Totton T
在本文中，我们研究了由尺寸与小烟灰颗粒相似的多环芳烃（PAH）分子组装而成的簇。研究的团簇由晕苯 (C24H12) 或芘 (C16H10) 分子组成，代表火焰环境中常见的烟灰前体分子类型。使用随机“盆地跳跃”全局优化方案来定位分子簇势能表面上的低位局部最小值。由此产生的几何形状的 TEM 式投影显示出与烟灰颗粒 TEM 图像中实验观察到的相似之处。这些团簇的质量密度也已计算出来，并且低于纯结晶 PAH 结构的体积值。它们也显着低于我们烟灰模型中使用的标准值 1.8g/cm3。因此，我们在 1.0g/cm3 和 1.8g/cm3 之间改变质量密度，以检查不同烟灰密度对我们的烟灰模型的影响，并观察颗粒尺寸分布的形状如何变化。基于新生烟灰颗粒和 PAH 团簇之间的相似性，更准确的烟灰密度可能显着低于 1.8g/cm3。因此，出于建模目的，我们建议新生烟灰的密度应取为我们的晕苯簇获得的值 1.12g/cm3。
In this paper we present studies of clusters assembled from polycyclic aromatic hydrocarbon (PAH) molecules similar in size to small soot particles. The clusters studied were comprised of coronene (C24H12) or pyrene (C16H10) molecules and represent the types of soot precursor molecule typically found in flame environments. A stochastic ‘basin-hopping’ global optimisation scheme was used to locate low-lying local minima on the potential energy surface of the molecular clusters. TEM-style projections of the resulting geometries show similarities with those observed experimentally in TEM images of soot particles. The mass densities of these clusters have also been calculated and are lower than bulk values of the pure crystalline PAH structures. They are also significantly lower than the standard value of 1.8g/cm3used in our soot models. Consequently we have varied the mass density between 1.0g/cm3and 1.8g/cm3to examine the effects of varying soot density on our soot model and observed how the shape of the particle size distribution changes. Based on similarities between nascent soot particles and PAH clusters a more accurate soot density is likely to be significantly lower than 1.8g/cm3. As such, for modelling purposes, we recommend that the density of nascent soot should be taken to be the value obtained for our coronene cluster of 1.12g/cm3.
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影响因子：
4.4
作者：
M. Celnik;R. Patterson;M. Kraft;W. Wagner
通讯作者：
M. Celnik;R. Patterson;M. Kraft;W. Wagner
影响因子：
4.4
作者：
A. Raj;M. Celnik;Raphael Shirley;Markus Sander;R. Patterson;R. West;M. Kraft
通讯作者：
A. Raj;M. Celnik;Raphael Shirley;Markus Sander;R. Patterson;R. West;M. Kraft
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DOI：
--
发表时间：
2005
期刊：
影响因子：
--
作者：
R. Khanna;V. Sahajwalla;R. Hurt
通讯作者：
R. Hurt
影响因子：
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作者：
Jesús Rodríuez;J. Sánchez;F. Torrens;F. Ruette
通讯作者：
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