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Determination of asphaltene structural parameters by Raman spectroscopy
Journal of Raman Spectroscopy ( IF 2.4 ) Pub Date : 2021-08-21 , DOI: 10.1002/jrs.6233 Faisal S. AlHumaidan 1 , Mohan S. Rana 1
Journal of Raman Spectroscopy ( IF 2.4 ) Pub Date : 2021-08-21 , DOI: 10.1002/jrs.6233 Faisal S. AlHumaidan 1 , Mohan S. Rana 1
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The objective of this study is to determine the aromatic sheet diameter (La) and the number of aromatic sheets per stack (n) for asphaltene molecules from Raman spectra by investigating and optimizing empirical equations proposed in the literature for both crystalline and amorphous carbon materials. The results clearly indicated that the best empirical equation for determining the aromatic sheet diameter for asphaltene was the equation proposed by Tuinstra and Koenig, but only when the graphitization indicator ID/IG would have been determined from the peak integrated ratio, rather than from the peak intensity ratio. The best results of La were obtained when the Raman spectra were deconvoluted and fitted with three peaks using Gaussian function. The number of aromatic sheets per stack for asphaltene was also determined by examining various empirical equations proposed for crystalline carbon materials. The results indicated that these equations could be applied on asphaltene if the first-order region of Raman spectrum were to be fitted with two peaks, representing the G and D bands. Fitting the spectra with more peaks could result in splitting the G band into two bands (i.e., G and D2 bands), which would shift the G-band position to a wavenumber below 1581.6 cm−1, and, subsequently, prevent the utilization of these empirical equations.
中文翻译：
拉曼光谱法测定沥青质结构参数
本研究的目的是通过研究和优化文献中提出的结晶和无定形碳材料的经验方程，确定拉曼光谱中沥青质分子的芳香层直径 ( L a ) 和每堆芳香层数 ( n ) 。 . 结果清楚地表明，确定沥青质芳香层直径的最佳经验方程是 Tuinstra 和 Koenig 提出的方程，但只有当石墨化指标I D / I G由峰积分比确定时，而不是从峰值强度比。L a的最佳结果当拉曼光谱被解卷积并使用高斯函数拟合三个峰时获得。沥青质每堆的芳烃层数也通过检查为结晶碳材料提出的各种经验方程来确定。结果表明，如果拉曼光谱的一阶区域要拟合两个峰，代表 G 和 D 波段，则这些方程可以应用于沥青质。用更多峰拟合光谱可能导致 G 带分裂成两个带（即 G 和 D2 带），这将使 G 带位置移动到低于 1581.6 cm -1的波数，并随后阻止利用这些经验方程。
更新日期：2021-08-21
中文翻译：
拉曼光谱法测定沥青质结构参数
本研究的目的是通过研究和优化文献中提出的结晶和无定形碳材料的经验方程，确定拉曼光谱中沥青质分子的芳香层直径 ( L a ) 和每堆芳香层数 ( n ) 。 . 结果清楚地表明，确定沥青质芳香层直径的最佳经验方程是 Tuinstra 和 Koenig 提出的方程，但只有当石墨化指标I D / I G由峰积分比确定时，而不是从峰值强度比。L a的最佳结果当拉曼光谱被解卷积并使用高斯函数拟合三个峰时获得。沥青质每堆的芳烃层数也通过检查为结晶碳材料提出的各种经验方程来确定。结果表明，如果拉曼光谱的一阶区域要拟合两个峰，代表 G 和 D 波段，则这些方程可以应用于沥青质。用更多峰拟合光谱可能导致 G 带分裂成两个带（即 G 和 D2 带），这将使 G 带位置移动到低于 1581.6 cm -1的波数，并随后阻止利用这些经验方程。
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