Steric requirements for the solvent swelling of Illinois No. 6 coal

Aida, T.; Fuku, Kazuhito; Fujii, Masayuki; Yoshihara, Masakuni; Maeshima, Toshihisa; Squires, T.G.

doi:10.1021/ef00025a013

Cited by 34 publications

(35 citation statements)

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“…The two higher rank coals -Pocahontas _mdUpper Freeport-will be discussed together because of the similarities in their behaviors. Once again, we note the correspondencebetween the observed transitiontemperaturefor the Upper Freeportcoal and the temperatureat which the "guest molecules" are seen to emerge [29].…”

Section: Pocahontas Low Volatile Bituminous Coal and Upper Freeport Mmentioning

confidence: 56%

“…8 coal, that is hypothesized to involve escape of "guest molecules." [4,29,30] This evolution is reported to occur between 250°C and 370°C for a heating rate of 3°C/rain [30], and between 250°C and 400°C for a heating rate of 100°C/rain [4]. The low temperature onset (at 250°C) and temperature range for both the guest molecule loss process and the relaxation processes correspond so closely that there appears to be strong suggestion that relaxation is accompanied by physical escape of entrapped molecules.…”

Section: Results Of Difference Dsc and Solvent Swelling Experimentsmentioning

confidence: 99%

“…As observed earlier, the process of release of guest molecules blends smoothly into that which involves release of tars, which is pyrolytically mediated. The distinction is made between the two processes on the basis of the very different compositions of the "early" and "late" condensable products,suggesting different origins [4,29].…”

Section: Results Of Difference Dsc and Solvent Swelling Experimentsmentioning

confidence: 99%

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Macromolecular structure analysis and effective liquefaction pretreatment. Final report

Suuberg¹,

Yun²,

Lilly³

et al. 1994

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Section: Pocahontas Low Volatile Bituminous Coal and Upper Freeport Mmentioning

confidence: 56%

Section: Results Of Difference Dsc and Solvent Swelling Experimentsmentioning

confidence: 99%

Section: Results Of Difference Dsc and Solvent Swelling Experimentsmentioning

confidence: 99%

See 1 more Smart Citation

Macromolecular structure analysis and effective liquefaction pretreatment. Final report

Suuberg¹,

Yun²,

Lilly³

et al. 1994

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“…Reucroft and Sethuraman (1987) conducted dilatometric studies on swelling deformation induced from CO 2 adsorption and quantified that the swelling deformation induced from CO 2 adsorption can account for 20-50% of the specific surface area estimated from the low pressure CO 2 adsorption experiments. Aida et al (1991) examined the steric effects on the solvent swelling of Illinois No. 6 coal and discovered good correlations between cross-link densities and swelling deformation behaviors.…”

Section: Gas-induced Coal Swelling and Shrinkagementioning

confidence: 99%

A Review on the Application of Molecular Dynamics to the Study of Coalbed Methane Geology

et al. 2021

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Over the last three decades, molecular dynamics (MD) has been extensively utilized in the field of coalbed methane geology. These uses include but are not limited to 1) adsorption of gaseous molecules onto coal, 2) diffusion of gaseous molecules into coal, 3) gas adsorption-induced coal matrix swelling and shrinkage, and 4) coal pyrolysis and combustion. With the development of computation power, we are entering a period where MD can be widely used for the above higher level applications. Here, the application of MD for coalbed methane study was reviewed. Combining GCMC (grand canonical Monte Carlo) and MD simulation can provide microscopic understanding of the adsorption of gaseous molecules onto coal. The experimental observations face significant challenges when encountering the nanoscale diffusion process due to coal structure heterogeneity. Today, all types of diffusion coefficients, such as self-, corrected-, and transport-diffusion coefficients can be calculated based on MD and the Peng-Robinson equation. To date, the MD simulation for both pure and multi-components has reached a situation of unprecedented success. Meanwhile, the swelling deformation of coal has been attracting an increasing amount of attention both via experimental and mimetic angles, which can be successfully clarified using MD and a poromechanical model incorporating the geothermal gradient law. With the development of computational power and physical examination level, simulation sophistication and improvements in MD, GCMC, and other numerical models will provide more opportunities to go beyond the current informed approach, gaining researcher confidence in the engagement in the estimation of coal-swelling deformation behaviors. These reactive MD works have clarified the feasibility and capability of the reactive force field ReaxFF to describe initial reactive events for coal pyrolysis and combustion. In future, advancing MD simulation (primarily characterized by the ReaxFF force field) will allow the exploration of the more complex reaction process. The reaction mechanism of pyrolysis and spontaneous combustion should also be a positive trend, as well as the potential of MD for both visualization and microscopic mechanisms for more clean utilization processes of coal. Thus, it is expected that the availability of MD will continue to increase and be added to the extensive list of advanced analytical approaches to explore the multi-scaled behaviors in coalbed methane geology.

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“…6 coal. There is also more accurate (swelling extent) work using dilatometry 30,31 and some magnetic resonance imaging work. 12,13 32 A greater extent of swelling is observed with pyridine-extracted coal (increase for benzene from approximately 1.1 raw coal to 1.5).…”

Section: Extent Of Swellingmentioning

confidence: 99%

Interactions of Illinois No. 6 Bituminous Coal with Solvents: A Review of Solvent Swelling and Extraction Literature

2015

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There has been copious research exploring the interactions between coal and various solvents either for coal structural investigations using coal swelling or industrial consideration exploring extraction yields. Here the literature is reviewed for Illinois no. 6 coal. This is the most well studied coal in existence and so offers an opportunity to reveal a wealth of information with a wide variety of solvents and extractions. This coal swells extensively (raw) in a good solvent such as pyridine (Q-factors of 2.2) and lesser degrees in benzene (Q-factor of 1.1). However if first extracted the extent of swelling can be greater. The swelling process is typically slow, sometimes taking days with anisotropic swelling being evident on the first exposure but absent from subsequent exposures. Overshoot phenomena, similar to polymer swelling, is also observed for some particles. These behaviors are related to the complex interactions of solvent diffusion and coal "relaxation" that is related to the nature of the solvent and its interactions with coal. Extraction yields are similarly varied with values ~30 wt.% (daf basis) with pyridine although greater values are obtained with two-stage, higher temperature, and exhaustive extractions. With CS 2 /NMP/H 2 O a yield as high as 70% wt.% (daf basis) have been reported at 600 K. Using light cycle oil has yields between 20 and 70 wt.% depending on consitions at 633 K. The swelling evidence supports a cross-linked structure and solvent extraction supports a considerable amount of extractable material. These statements are not necessarily in conflict.

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Steric requirements for the solvent swelling of Illinois No. 6 coal

Cited by 34 publications

References 0 publications

Macromolecular structure analysis and effective liquefaction pretreatment. Final report

Macromolecular structure analysis and effective liquefaction pretreatment. Final report

A Review on the Application of Molecular Dynamics to the Study of Coalbed Methane Geology

Interactions of Illinois No. 6 Bituminous Coal with Solvents: A Review of Solvent Swelling and Extraction Literature

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