Decomposition of pyrite under coal liquefaction conditions: A kinetic study

Thomas, Michael G.; Padrick, T.D.; Stohl, F.V.; Stephens, H.P.

doi:10.1016/0016-2361(82)90253-8

Cited by 47 publications

(17 citation statements)

References 11 publications

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“…However, the ReaxFF MD simulation results indicate that the aromatic carbon atom in the ortho-position exhibits a higher hydrogenation activity. Actually, the hydrogenation process is affected by the adsorption effect of the catalyst [22,23] and the hydrogendonor solvent [21,24,25] as well as the HS Å and Å S Å generated [22,26] during the reaction. Therefore, the ReaxFF method can be used to systematically investigate the effect of the catalyst and hydrogen-donor solvent, and especially the influence of sulfur and its free radicals on the hydrogenation reaction.…”

Section: Initiation Reaction Leading To Hydrogenationmentioning

confidence: 99%

A ReaxFF molecular dynamics (MD) simulation for the hydrogenation reaction with coal related model compounds

Chen

Diao

Zhao

et al. 2015

Fuel

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Section: Initiation Reaction Leading To Hydrogenationmentioning

confidence: 99%

A ReaxFF molecular dynamics (MD) simulation for the hydrogenation reaction with coal related model compounds

Chen

Diao

Zhao

et al. 2015

Fuel

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“…During combustion or gasification, the included minerals undergo transformations differently compared to excluded minerals. For instance, in a combustion conditions, the included pyrites transform slowly to iron oxides, while the excluded pyrites transform relatively fast [36][37][38][39].…”

Section: Heterogeneity Of Mineral Mattermentioning

confidence: 99%

Characterization of Size and Density Separated Fractions of a Bituminous Coal as a Feedstock for Entrained Slagging Gasification

Soundarrajan¹,

Krishnamurthy²,

Pisupati

2013

IJCCE

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Coal is one of the main sources of energy in many parts of the world and has one of the largest reserves/production ratios amongst all the non-renewable energy sources. Gasification of coal is one among the advanced technologies that has potential to be used in a carbon constrained economy. However, gasification availability at several commercial demonstrations had run into problems associated with fouling of syngas coolers due to unpredictable flyash formation and unburnt carbon losses. Computer models of gasifiers are emerging as a powerful tool to predict gasifier performance and reliability, without expensive testing. Most computer models used to simulate gasifiers tend to model coal as a homogenous entity based on bulk properties. However, coal is a heterogeneous material and comminution during feedstock preparation produces particle classes with different physical and chemical properties. It is crucial to characterize the heterogeneity of the feedstocks used by entrained flow gasifiers. To this end, a low ash US bituminous coal that could be used as a gasifier feedstock was segregated into density and size fractions to represent the major mineral matter distributions in the coal. Float and sink method and sieving were employed to partition the ground coal. The organic and inorganic content of all density fractions was characterized for particle size distribution, heating value, ultimate analysis, proximate analysis, mineral matter composition, ash composition, and petrographic components, while size fractions were characterized for heating value, ash composition, ultimate and proximate analysis. The proximate, ultimate and high heating value analysis showed that variation in these values is limited across the range of size fractions, while the heterogeneity is significant over the range of density fractions. With respect to inorganics, the mineral matter in the heavy density fractions contribute significantly to the ash yield in the coal while contributing very little to its heating value. The ash yield across the size fractions exhibits a bimodal distribution. The heterogeneity is also significant with respect to the base-to-acid ratio across the size and density fractions. The results indicate that the variations in organic and inorganic content over a range of density and size classes are significant, even in the low ash, vitrinite rich coal sample characterized here. Incorporating this information appropriately into particle population models used in gasifier simulations will significantly enhance their accuracy of performance predictions.

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“…In contrast, as data from runs 3, 9 and 10 exhibit, raising reaction temperature from 380 to 420 C increased all the yields of GEPs over FeSþS. The following reactions [28,30] account for the promotional effect of sulfur added on XL hydroliquefaction:…”

Section: Effect Of Reaction Temperaturementioning

confidence: 72%

Comparison of catalytic hydroliquefaction of Xiaolongtan lignite over FeS, FeS+S and SO42-/ZrO2

Kang

Zong

Shui

et al. 2011

Energy

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Decomposition of pyrite under coal liquefaction conditions: A kinetic study

Cited by 47 publications

References 11 publications

A ReaxFF molecular dynamics (MD) simulation for the hydrogenation reaction with coal related model compounds

A ReaxFF molecular dynamics (MD) simulation for the hydrogenation reaction with coal related model compounds

Characterization of Size and Density Separated Fractions of a Bituminous Coal as a Feedstock for Entrained Slagging Gasification

Comparison of catalytic hydroliquefaction of Xiaolongtan lignite over FeS, FeS+S and SO42-/ZrO2

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