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A large-scale molecular model of Fenghuangshan anthracite coal

机译：凤凰山无烟煤煤的大规模分子模型

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摘要

A large-scale (C115925H42127O892N764S919) atomistic representation of Fenghuangshan anthracite was constructed using an image-guided approach informed by high-resolution transmission electron (HRTEM) micrographs. Additional structural information was obtained from solid state 13C NMR, XRD, laser desorption ionization mass spectra (LDIMS), XPS, and gas adsorption. The structure captures the crystalline characteristics, aromaticity, organization (stacking and degree of orientation), molecule curvature, heteroatom functionality, and much of the micropore size distribution. Construction used Fringe3D and Vol3D scripts to generate slice and volumetric representations with others added heteroatoms. Curvature in the aromatic components was generated manually by adjusting 5- and 7-membered rings frequency and placement. The micropore size distribution was included by incorporating additional pores to supplement the inherent porosity created between structural components. The use of flattened pores also demonstrated a measure of control over pore shapes and captured the coalification induced pore orientation within anthracite coal. Cross-linking is currently omitted however as the frequency and placement are unknown and an automated appropriate cross-linking approach while retaining orientation and stacking is not yet available.
机译：使用高分辨率透射电子（HRTEM）显微照片通知的图像引导方法构建了凤凰山无烟煤的大规模（C115925H42127O892N764S919）构建。从固态13C NMR，XRD，激光解吸电离质谱（LDIM），XPS和气体吸附中获得额外的结构信息。该结构捕获晶体特征，芳香性，组织（堆叠程度），分子曲率，杂原子功能以及大部分微孔尺寸分布。施工使用的FRINE3D和Vol3D脚本将切片和容量表示与其他相同的杂原子产生。通过调节5-和7元环频率和放置，手动产生芳族成分中的曲率。通过掺入额外的孔来包括微孔尺寸分布，以补充结构部件之间产生的固有孔隙率。扁平孔的使用还证明了对孔隙形状的控制测量，并捕获了烟火煤内的聚结诱导的孔隙取向。然而，当频率和放置是未知的，并且在保持方向和堆叠的同时，频率和放置是未知的并且自动交联方法尚不可用。

著录项

  • 来源
    《Fuel》 |2021年第1期|120616.1-120616.12|共12页
  • 作者

    Zhang Yu; Hu Sherong; Zhong Qifan; Zhuo Jiankun; Mathews Jonathan P.;

  • 作者单位

    Tsinghua Univ Dept Thermal Energy Engn Key Lab Thermal Sci & Power Engn Minist Educ Beijing 100084 Peoples R China|Penn State Univ EMS Energy Inst University Pk PA 16802 USA|Penn State Univ Leone Family Dept Energy & Mineral Engn University Pk PA 16802 USA|China Univ Min & Technol Coll Geosci & Surveying Beijing 100083 Peoples R China;

    China Univ Min & Technol Coll Geosci & Surveying Beijing 100083 Peoples R China;

    Penn State Univ EMS Energy Inst University Pk PA 16802 USA|Penn State Univ Leone Family Dept Energy & Mineral Engn University Pk PA 16802 USA|Cent South Univ Sch Met & Environm Changsha 410083 Peoples R China;

    Tsinghua Univ Dept Thermal Energy Engn Key Lab Thermal Sci & Power Engn Minist Educ Beijing 100084 Peoples R China;

    Penn State Univ EMS Energy Inst University Pk PA 16802 USA|Penn State Univ Leone Family Dept Energy & Mineral Engn University Pk PA 16802 USA;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Stacking; Curvature; Pore size distribution; Anthracite;

    机译：堆叠;曲率;孔径分布;无烟煤;

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