Use of organic polymers for improvement of coking potential of poor coking coal

Nag, Debjani; Karmakar, Shilpi; Laxminarayana, Burgula; Dash, Pratik Swarup; Ghorai, Soumitra

doi:10.1080/19392699.2019.1686365

Cited by 6 publications

(10 citation statements)

References 24 publications

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“…This is attributed not only to the aromatic moieties the organic additive contains but also to the fact that it facilitates the integration of aliphatic coal radicals into the semi‐coke and the resultant coke structure. Experiments also validate the formation of stronger coke from low rank coals in presence of the additive [41,43] and the involvement of higher resolidification temperature [42] as dictated by our computed energetics.…”

Section: Condensation Of Methyl Radical With Para Phenol Formaldehyde...supporting

confidence: 69%

“…[1][2][3][4][5][6][7][8][9][10][11][12]37,39,[40][41][42][43][44] In this context, a number of different coal blends and donor hydrogen species to modify the carbonization process have been considered and their influence on resulting coke strength is analyzed. [10][11][12][41][42][43][44] However, the underlying mechanism of chemical structure transformation during semi-coke and coke formation is yet to be fundamentally understood. This is important in order to have a comprehensive understanding of the carbon structure evolution associated with the coking process.…”

Section: Introductionmentioning

confidence: 99%

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A Molecular Level Interpretation of the Underlying Chemical Phenomenon of Semi‐coke and Coke Formation: A Treatise from Ab Initio Calculations

et al. 2022

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Chemistry of coke formation has been subject to a wide array of experimental investigations since the advent of industrial coal carbonization process. Roles of different additives in inducing chemical modifications have been examined in this regard. However, similar computational quantum chemistry calculations attempting to obtain fundamental insights into the plausible molecular mechanism operating during the resolidification steps of semi‐coke and coke formation are elusive. Thus, a rational molecular level understanding pertaining to the evolution of chemical structure during coke formation has not developed likewise. In this context, density functional theory calculations have been employed in the present work to comprehend the plausible molecular mechanism of elementary steps driving the semi‐coke and coke formation. Influence of an additional organic H‐donor species on the mechanism has also been explored to ascertain its participation in coke making. Mechanistic steps involved in semi‐coke formation are found to be crucial in determining the final coke structure. Experimental observations relating to the liberation of H• and also molecular hydrogen (H2) during the generation of semi‐coke structure are well corroborated with our investigated mechanistic features. Overall, the work is believed to offer a molecular level interpretation of a much‐exploited chemical phenomenon.

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Section: Condensation Of Methyl Radical With Para Phenol Formaldehyde...supporting

confidence: 69%

Section: Introductionmentioning

confidence: 99%

A Molecular Level Interpretation of the Underlying Chemical Phenomenon of Semi‐coke and Coke Formation: A Treatise from Ab Initio Calculations

et al. 2022

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“…Although this is somewhat lower than that calculated for the DHP counterpart, it can be concluded from the discussions and calculated results that C8 emerges to be an efficient hydrogen donor system among others considered in the present study and thus awaits future experimental utilization. The relevance of our findings to the practical carbonization process can be realized from a recent experimental work 49 published by our group, which analyzed the role of organic additives for improvement of coking potential of poor coking coal. The result (TGA−MS: H 2 liberation study) showed that addition of modified phenol−formaldehyde-based polymer to poor coking coal significantly enhanced the H 2 evolution than native poor coking coal in the plastic phase.…”

Section: Resultsmentioning

confidence: 80%

“…The relevance of our findings to the practical carbonization process can be realized from a recent experimental work published by our group, which analyzed the role of organic additives for improvement of coking potential of poor coking coal. The result (TGA–MS: H 2 liberation study) showed that addition of modified phenol–formaldehyde-based polymer to poor coking coal significantly enhanced the H 2 evolution than native poor coking coal in the plastic phase.…”

Section: Resultsmentioning

confidence: 82%

“…Utilization of many different types of additives in coke making and their influence on the modification of thermoplastic properties of coal have been subject to a wide array of experimental investigations. − ,− However, there is a noticeable scarcity of novel theoretical investigations which aim to provide a molecular-level understanding of the influence of organic additives on the development of coal fluidity. To the best of our knowledge, only recently, Hou et al have tried to shed light on the molecular mechanism of coal liquefaction employing density functional theory (DFT) calculations.…”

Section: Introductionmentioning

confidence: 99%

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Deciphering the Differential Influence of Organic Additives on Coal Fluidity Development: A First-Principles Investigation

et al. 2021

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Formation of high-quality coke is essentially controlled by the development of the extended stability of the coal fluid phase during industrial carbonization processes. Stabilization of coal free radicals through hydrogenation leads to this development of coal fluidity. The donatable hydrogens are usually supplied by the donor hydrogen species formed through the thermal decomposition of a coal macromolecular network. In view of the limited reserve of the donor hydrogen species within a coal system, organic additives with characteristic hydrogen-donating ability are conventionally added to the system to maintain the desirable coal fluidity. However, the choice of compounds requires a clear understanding of their chemistry and associated reaction features. In this context, factors controlling hydrogen-donating properties of some organic donor hydrogen compounds are investigated herein within the framework of density functional theory. A mechanistic interpretation of the reaction of the compounds with the coal radical is offered. In addition to structural modification, the influence of the functional group, namely, the phenolic hydroxyl group, on the hydrogen-donating efficiency of the systems is validated through our calculations. The key role of molecular orbitals in facilitating the release of hydrogens from them is also elucidated. Thus, the work features an advanced understanding of a fundamental industrial process combining a detailed electronic description of the systems. The efficiency of a new compound to act as a superior hydrogen donor candidate is identified. The insights obtained are believed to help derive a rational understanding of the systems and structure−property relationships, which, in turn, can inspire future studies to engineer desired compounds with improved properties. The relevance of our findings to practical carbonization processes is also illustrated in the present work.

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Synergistic effect on co-pyrolysis mechanism and kinetics of waste coal blended with high-rank coal and biomass

Dwivedi

Pramanick

Karmakar

et al. 2021

J Therm Anal Calorim

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Use of organic polymers for improvement of coking potential of poor coking coal

Cited by 6 publications

References 24 publications

A Molecular Level Interpretation of the Underlying Chemical Phenomenon of Semi‐coke and Coke Formation: A Treatise from Ab Initio Calculations

A Molecular Level Interpretation of the Underlying Chemical Phenomenon of Semi‐coke and Coke Formation: A Treatise from Ab Initio Calculations

Deciphering the Differential Influence of Organic Additives on Coal Fluidity Development: A First-Principles Investigation

Synergistic effect on co-pyrolysis mechanism and kinetics of waste coal blended with high-rank coal and biomass

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