Structural features of Qingdao petroleum coke from HRTEM lattice fringes: Distributions of length, orientation, stacking, curvature, and a large-scale image-guided 3D atomistic representation
Structural features of Qingdao petroleum coke from HRTEM lattice fringes: Distributions of length, orientation, stacking, curvature, and a large-scale image-guided 3D atomistic representation
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HRTEM 晶格条纹中青岛石油焦的结构特征：长度、方向、堆积、曲率的分布和大规模图像引导 3D 原子表示
DOI：
10.1016/j.carbon.2017.12.106
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发表时间：
2018-04
期刊：
影响因子：
10.9
通讯作者：
Mathews Jonathan P
中科院分区：
文献类型：
--
作者：
Zhong Qifan;Mao Qiuyun;Zhang Liuyun;Xiang Jianhua;Xiao Jin;Mathews Jonathan P
采用高分辨透射电镜图像分析、X射线衍射和基质辅助激光解吸电离飞行时间质谱（MALDI-TOF MS）研究了一种绿色青岛石油焦（产于500 °C）的结构特征。条纹长度分布主要由<20 μ m的条纹组成，峰值在5-7 μ m处。MALDI-TOF MS数据还表明250-300 Da的低分子量材料的丰度。焦炭在显微照片的视野内具有相当大的择优取向。然而，有序度差，条纹堆叠发生在2.20%的条纹，平均为2.11条纹。XRD还表明低有序性，如对于较低质量的低温焦炭所预期的。差的纳米结构级顺序是小条纹长度的结果，曲率（存在于42%的条纹中）可能起作用。因此，它是一个部分有序的系统，随着长度尺度的变化而变化。一个图像引导的建设战略能够控制的程度的秩序（利用Fringe 3D和Vol 3D）被用来构建一个原子结构表示（C3717 H1830 N54 O 134 S109），结合许多实验参数。该结构由优先取向的分子组成，但具有所观察到的有限堆叠，包括曲率频率和程度。
Structural features of a green Qingdao petroleum coke (produced at ∼ 500 °C) were investigated by image analysis of high-resolution transmission electron micrographs, XRD, and matrix-assisted laser desorption/ionization time of flight mass spectrometry (MALDI-TOF MS). The fringe length distribution was comprised mostly of fringes <20 Å, with a peak at 5–7 Å. The MALDI-TOF MS data also indicated an abundance of low molecular weight material 250–300 Da. The coke had considerable preferential orientation within the field of view of the micrograph. However, the degree of ordering was poor with fringe stacking occurring for ∼20% for the fringes, with a mean of 2.11 fringes. XRD also indicated low ordering as expected for a lower quality, low temperature coke. The poor nanostructure-level order was a result of small fringe lengths, with curvature (present in 42% of the fringe) likely contributing. It is thus a partially ordered system, with order varying over length scales. An image-guided construction strategy capable of controlling the degree of order (utilizing Fringe3D and Vol3D) was used to construct an atomistic structural representation (C3717H1830N54O134S109) incorporating many experimental parameters. The structure was comprised of preferentially orientated molecules, but with the observed limited stacking, incorporating both curvature frequency and extent.
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DOI：
10.1140/epje/i2003-10052-4
发表时间：
2003-09
期刊：
The European Physical Journal E
影响因子：
--
作者：
J. Pikunic;K. Gubbins
通讯作者：
J. Pikunic;K. Gubbins
改进了高分辨率透射电子显微镜烟灰晶格条纹显微照片中曲率的量化
影响因子：
10.9
作者：
Wang, Chang'an;Huddle, Thomas;Mathews, Jonathan P.
通讯作者：
Mathews, Jonathan P.
基于 GPU 的 ReaxFF MD 模拟柳林煤热解并进行化学信息学分析
影响因子：
5.3
作者：
Zheng Mo;Li Xiaoxia;Liu Jian;Wang Ze;Gong Xiaomin;Guo Li;Song Wenli
通讯作者：
Song Wenli
DOI：
--
发表时间：
2008-06
期刊：
--
影响因子：
--
作者：
D. V. Niekerk
通讯作者：
D. V. Niekerk
DOI：
10.1021/bk-1986-0303.ch005
发表时间：
1986
期刊：
--
影响因子：
--
作者：
A. Oberlin;S. Bonnamy;X. Bourrat;M. Monthioux;J. Rouzaud
通讯作者：
A. Oberlin;S. Bonnamy;X. Bourrat;M. Monthioux;J. Rouzaud