Insights on the combustion and pyrolysis behavior of three different ranks of coals using reactive molecular dynamics simulation

Bhoi, Sanjukta; Banerjee, Tamal; Mohanty, Kaustubha

doi:10.1039/c5ra23181g

Cited by 49 publications

(14 citation statements)

References 43 publications

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“…An alternative way is to obtain meaningful and accurate data based on Reactive Force Field simulations. In our earlier work [47] we have depicted the reaction mechanism using ReaxFF simulation at a temperature of 3000 K in fuel rich condition. From the simulations, it was confirmed that the formation of CO is essentially due to the breakage of carbon-carbon (\ \C\ \C\ \) chain within the coal molecule.…”

Section: Aromatic Hydrocarbon Groupsmentioning

confidence: 99%

“…However, quantifying their effect is very difficult as numerous intermediates are known to form during fractionation. Hence interaction of coal and ILs was performed by using both Molecular Dynamics [47] and COSMO-RS [30] simulations. This interaction causes an increase of swelling ratio because of the formation of other inclusive compounds [29].…”

Section: Morphology Of Raw Coal and Five Different Il-pretreated Coalsmentioning

confidence: 99%

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Beneficiation of Indian coals using Ionic Liquids

Bhoi

Banerjee

Mohanty

2016

Fuel Processing Technology

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Section: Aromatic Hydrocarbon Groupsmentioning

confidence: 99%

Section: Morphology Of Raw Coal and Five Different Il-pretreated Coalsmentioning

confidence: 99%

Beneficiation of Indian coals using Ionic Liquids

Bhoi

Banerjee

Mohanty

2016

Fuel Processing Technology

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“…The ensemble of generated velocities corresponds to a gaussian distribution with a mean of 0.0 and a sigma scaled to produce the requested temperature in this work. Note that a higher temperature (1500-3000 K) is usually adopted in the ReaxFF MD simulation to visualize the pyrolysis process within a computationally affordable time [36]. The Nosé -Hoover thermostat with a damping constant of 100 fs is adopted to control the system temperature.…”

Section: Reaxff MD Simulationsmentioning

confidence: 99%

Multiscale Simulation on Product Distribution from Pyrolysis of Styrene-Butadiene Rubber

et al. 2019

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Pyrolysis of styrene-butadiene rubber receives renewed attention due to its application in tackling the waste tire disposal problem while allowing energy recovery. The density functional theory calculation (DFT) and ReaxFF molecular dynamics simulation (MD) are adopted to study the pyrolysis process with the variation of temperature and pressure. The bond dissociation energies of intramonomer and intermonomer bonds in trimers with different linking methods are calculated by DFT, where the bond with low energy tends to break during the pyrolysis process. The following MD simulation shows the pyrolysis product distribution of chain segments in styrene-butadiene rubber, where bond breaking positions in MD agree well with corresponding results in DFT and experiment. The next nearest neighbor bonds (single bonds) connected with double bond or benzene usually have lower dissociation energies than other single bonds and prone to break during the pyrolysis process. And thus, the intermonomer bonds tend to break at relatively low temperatures (around 650 K in experiment) prior to intramonomer bonds, which result in the emergence of monomers. With the temperature increase, intramonomer bonds are broken and thus large fragments are further pyrolyzed into small ones (e.g., C2 and C). Besides, the pressure strongly influences the product distribution, where high pressures promote the occurrence of secondary reactions.

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“…Lee et al [16] examined the pore structure variation of coal char during pyrolysis and concluded the higher surface area and better dispersion of ash phase leads to a higher combustion reactivity of the Shievee Ovoo coal (SOC) char. More recently, Bhoi et al [17] and Gao et al [18] adopted ReaxFF molecular dynamics simulations to investigate coal pyrolysis at a microscopic view. Meanwhile, the pyrolysis, as part of the coal conversion technology, can extract high-value parts in coal to the gaseous fuel, liquids, and the coke.…”

Section: Introductionmentioning

confidence: 99%

An Improved Comprehensive Model of Pyrolysis of Large Coal Particles to Predict Temperature Variation and Volatile Component Yields

Zhou

Huo

et al. 2019

Energies

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In this work, an improved comprehensive model was developed for large coal particles to predict temperature variation and volatile component yields. The kinetics model of volatile component yields, where the volatile matters were assumed to comprise nine species, was combined with heat transfer model. The interaction between volatile yield and heat transfer during pyrolysis of large Maltby coal particles was investigated. An apparent temperature difference has been observed between the surface and core of particles at the initial heating stage. The non-uniform temperature distribution inside coal particles causes non-simultaneous volatile yields release from the surface and core area. The volatile release occurs after the coal temperature rises higher than 350 °C, and its yield steeply increases within the temperature range of 450–520 °C. The peak of volatile release rate corresponds to about 485 °C due to the rapid release of tar and H2O. The tar is almost completely released at around 550 °C. With the increasing particle size, the difference in temperature and volatile yield between the surface and core increases at the end of heating. The results are expected to provide insights into the interaction between heat transfer and volatile yields during pyrolysis of large coal particles.

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Insights on the combustion and pyrolysis behavior of three different ranks of coals using reactive molecular dynamics simulation

Abstract: The process of combustion and pyrolysis of coal can be considered to be convoluted where numerous intermediates are expected to form during the course of the reaction.

Cited by 49 publications

References 43 publications

Beneficiation of Indian coals using Ionic Liquids

Beneficiation of Indian coals using Ionic Liquids

Multiscale Simulation on Product Distribution from Pyrolysis of Styrene-Butadiene Rubber

An Improved Comprehensive Model of Pyrolysis of Large Coal Particles to Predict Temperature Variation and Volatile Component Yields

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