کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
6679323 | 1427920 | 2015 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Towards a predictive model for polycyclic aromatic hydrocarbon dimerization propensity
ترجمه فارسی عنوان
به سوی یک مدل پیش بینی برای گرایش دی گرایی هیدروکربن های چند حلقه ای معطر
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کلمات کلیدی
دود، هیدروکربن های آروماتیک چند حلقه، اندازه گیری هسته، خوشه بندی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
چکیده انگلیسی
Soot particles are a significant pollutant formed as the result of incomplete combustion. Particle nucleation significantly impacts the formation and morphology of soot particles, yet remains a key knowledge gap. To elucidate the process of nucleation, we have investigated the thermodynamic stability of dimers of polycyclic aromatic hydrocarbons (PAHs), towards developing a more comprehensive model for PAH clustering behavior. Using a computational methodology based on molecular dynamics and well-tempered Metadynamics, we quantified the impact of morphological parameters on homo-molecular dimerization, as well as the relative size of monomers on the stability of hetero-molecular dimers. The results illustrated the substantial impact of PAH mass and geometry on the stability of homo-molecular and hetero-molecular dimers at flame temperatures. In particular, dimer stability was found to depend most strongly on monomer mass, followed by solvent-accessible surface area. Additionally, hetero-molecular dimer stability was found to be largely determined by the size of the smallest monomer. Identifying relationships between PAH morphology and thermodynamic stability is a significant step towards a more comprehensive understanding of the physical interactions between PAHs. Altogether, this work presents a framework for elucidating the clustering behavior of arbitrary PAHs and will greatly impact understanding and modeling of particle nucleation and growth.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Proceedings of the Combustion Institute - Volume 35, Issue 2, 2015, Pages 1827-1832
Journal: Proceedings of the Combustion Institute - Volume 35, Issue 2, 2015, Pages 1827-1832
نویسندگان
Jeffrey S. Lowe, Jason Y.W. Lai, Paolo Elvati, Angela Violi,