Co-primary thermolysis molecular modeling simulation of lignin and subbituminous coal via a reactive coarse-grained simplification

Pou, J.O.; Alvarez, Yesica E.; Watson, Justin K.; Mathews, Jonathan P.; Pisupati, Sarma V.

doi:10.1016/j.jaap.2012.01.013

Cited by 14 publications

(12 citation statements)

References 52 publications

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“…These analytical data can be applied as a means of checking the consistency to some extent when used in combination . With the development of computer technology and chemistry characterization, interest in modeling coals was renewed due to the potential utility in the prediction of coal behavior. − Due to the complex properties of coal samples, it was necessary to utilize a wide variety of techniques to obtain a comprehensive structure of coal. Using FTIR, 13 C NMR, XPS, and XRD, Lin constructed a model of lignite coal and characterized its structure.…”

Section: Introductionmentioning

confidence: 99%

Molecular Characterization of Henan Anthracite Coal

Liu

Jiang

2019

Energy Fuels

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A type of Chinese anthracite coal was analyzed by several analytical techniques such as Fourier transform infrared spectrum (FTIR), X-ray photoelectron spectroscopy (XPS), solid-state 13C nuclear magnetic resonance spectrum (NMR), and high-resolution transmission electron microscopy (HRTEM). Combining the experimental data, a reasonable macromolecular model of anthracite coal (C258H172O12N4S) was proposed. HRTEM results showed that the anthracite coal mainly contained aromatic laminates with different lattice sizes, with the length distribution characterized as 35.0% (<5.5 Å), 17.5% (5.5–7.4 Å), 22.5% (7.5–11.4 Å), and 10% (11.5–14.4 Å). The FTIR analysis suggested that ether, hydroxyl, and carbonyl groups were the main oxygenated functionalities. The ratio of these groups was approximately 4:3:3, which was consistent with the results of the XPS. On the basis of the rich analytical data, a three-dimensional molecular representation of the anthracite coal was constructed. Then, the properties of the model like NMR were simulated and exhibited a good agreement with the experimental spectrum in peak ranges and composition. The molecular model obtained in this work is useful for further studying the reaction mechanisms during the anthracite utilization processes, and the methodology adopted here can be extrapolated to other coal representations.

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Section: Introductionmentioning

confidence: 99%

Molecular Characterization of Henan Anthracite Coal

Liu

Jiang

2019

Energy Fuels

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“…Results from these techniques have shown that the 120 molecular skeleton of bituminous, and higher rank coals consist 121 mainly of aromatic sheets or layers [9][10][11][12][13][14][17][18][19]24,27,30,31]. 122 The improved understanding of the chemical structure of coal 123 at the molecular level that has resulted from these new investiga-124 tions has led to the development of refined coal molecular struc- 125 tures, so that they could be more effectively used in the 126 prediction of coal behaviour (reactivity and reaction mechanisms) 127 in its various utilisation processes [27,[32][33][34][35][36][37][38][39][40]. Understanding the 128 structural properties of coal is necessary in identifying the chemi-129 cal and physical interactions between coal and various reactants 130 during its utilisation [33].…”

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confidence: 99%

Chemical–structural properties of South African bituminous coals: Insights from wide angle XRD–carbon fraction analysis, ATR–FTIR, solid state 13 C NMR, and HRTEM techniques

Okolo

Neomagus

Everson

et al. 2015

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“…In any case, the data obtained with the CPD model show a qualitatively similar behavior, and the model can be easily implemented as a subroutine in codes as chemical process simulator or CFD codes [50][51][52][53]. The main advantage of this model is the quantitative assessment of the light gas, tar and char (and some particular species) evolution for a wide operational range of temperature and pressures, conditions which are sometimes difficult to reproduce in laboratory.…”

Section: Cpd Modelmentioning

confidence: 95%

Comparison of global models of sub-bituminous coal devolatilization by means of thermogravimetric analysis

Herce

Caprariis

Stendardo

et al. 2014

J Therm Anal Calorim

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Coal gasification and combustion are strongly dependent on devolatilization step. Aim of this work is to obtain the parameters of global kinetics of devolatilization of a sub-bituminous coal with high sulfur content. The kinetic parameters are obtained by means of TG experimental data, and applying different approaches to extrapolate the data to industrial relevant conditions. The simpler method is a model-free one which supposes a single step process whose Arrhenius kinetic parameters (A and Ea) have to be determined. Another common approach is the distributed activation energy model (DAEM) which assumes a series of first order parallel reactions occurring and sharing the same pre-exponential factor, A, with a continuous distribution of the activation energy. For the fitting of the experimental data, a numerical solution to DAEM and two approximate methods have been evaluated. Moreover, the results of these kinetic methods based on empirical approaches were compared with simulated data obtained using a more complex model based on percolation theory with cross-linking mechanism and vapor-liquid equilibrium (chemical percolation devolatilization, CPD model), which allows to simulate the coal pyrolysis from volatile yield data. © 2014 Akadémiai Kiadó, Budapest, Hungary

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Co-primary thermolysis molecular modeling simulation of lignin and subbituminous coal via a reactive coarse-grained simplification

Cited by 14 publications

References 52 publications

Molecular Characterization of Henan Anthracite Coal

Molecular Characterization of Henan Anthracite Coal

Chemical–structural properties of South African bituminous coals: Insights from wide angle XRD–carbon fraction analysis, ATR–FTIR, solid state 13 C NMR, and HRTEM techniques

Comparison of global models of sub-bituminous coal devolatilization by means of thermogravimetric analysis

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