Elucidation of the structural and molecular properties of typical South African coals

Burgert B. Hattingh, Raymond C. Everson, Hein W.J.P. Neomagus, John R. Bunt, Daniel Van Niekerk, Johan H.L. Jordaan, Jonathan P. Mathews

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

Advanced analytical techniques were performed on four South African coals, three noncoking and one coking, containing different maceral contributions (vitrinite contents ranging between 24 and 66 vol %, m.m.f.b.). Inertinite-rich (INY, UMZ) and vitrinite-rich (G#5 and TSH) coals were investigated to quantify differences and similarities in structural properties. Coals from the Witbank region (INY, UMZ, and G#5) have similar carbon contents (79.2-83.8 wt % d.a.f.), in contrast to a carbon content of 90.8 wt % (d.a.b.) for coal TSH. The free swelling index (FSI) indicated that the Witbank coals were noncoking while TSH was strongly coking. Solid state nuclear magnetic resonance indicated that the vitrinite-rich (65.9 vol % m.m.f.b.), higher rank (1.23 RoV %) coal TSH was more aromatic (81%) and more polycondensed than the other three coals. Coal G#5 was the least aromatic (66%) and was characterized by its larger proportion of protonated aliphatics as compared to the other coals. Coals UMZ, INY, and G#5 had similar average aromatic cluster sizes (ranging between 19 and 21 aromatic carbons) and number of cluster attachments (5 to 6) as estimated from NMR data. Furthermore, the cluster attachments of coal TSH were concentrated more in the side-chains, whereas the attachments of the other three coals were more prominent in bridge-and/or loop structures. XRD carbon crystallite analyses showed that coal G#5 contained the largest amount of amorphous carbon (67%), consistent with a higher volatile matter yield in comparison to the other coals. Laser-desorption ionization mass time-of-flight spectroscopy indicated that all four coals displayed similar molecular weight distributions ranging up to 1800 m/z. Coal TSH showed a maximum abundance at a higher molecular mass (608 m/z) in comparison to the other three coals. HRTEM analyses confirmed the presence of slightly more aromatic fringes in the higher molecular mass range for coal TSH in comparison to the other coals.

Original languageEnglish (US)
Pages (from-to)3161-3172
Number of pages12
JournalEnergy and Fuels
Volume27
Issue number6
DOIs
StatePublished - Jun 20 2013

Fingerprint

Coal
Carbon
Coking
Molecular mass
Nuclear magnetic resonance
Amorphous carbon

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)
  • Fuel Technology
  • Energy Engineering and Power Technology

Cite this

Hattingh, B. B., Everson, R. C., Neomagus, H. W. J. P., Bunt, J. R., Van Niekerk, D., Jordaan, J. H. L., & Mathews, J. P. (2013). Elucidation of the structural and molecular properties of typical South African coals. Energy and Fuels, 27(6), 3161-3172. https://doi.org/10.1021/ef400633d
Hattingh, Burgert B. ; Everson, Raymond C. ; Neomagus, Hein W.J.P. ; Bunt, John R. ; Van Niekerk, Daniel ; Jordaan, Johan H.L. ; Mathews, Jonathan P. / Elucidation of the structural and molecular properties of typical South African coals. In: Energy and Fuels. 2013 ; Vol. 27, No. 6. pp. 3161-3172.
@article{339fc90f8280402ab30a1b709666f7cb,
title = "Elucidation of the structural and molecular properties of typical South African coals",
abstract = "Advanced analytical techniques were performed on four South African coals, three noncoking and one coking, containing different maceral contributions (vitrinite contents ranging between 24 and 66 vol {\%}, m.m.f.b.). Inertinite-rich (INY, UMZ) and vitrinite-rich (G#5 and TSH) coals were investigated to quantify differences and similarities in structural properties. Coals from the Witbank region (INY, UMZ, and G#5) have similar carbon contents (79.2-83.8 wt {\%} d.a.f.), in contrast to a carbon content of 90.8 wt {\%} (d.a.b.) for coal TSH. The free swelling index (FSI) indicated that the Witbank coals were noncoking while TSH was strongly coking. Solid state nuclear magnetic resonance indicated that the vitrinite-rich (65.9 vol {\%} m.m.f.b.), higher rank (1.23 RoV {\%}) coal TSH was more aromatic (81{\%}) and more polycondensed than the other three coals. Coal G#5 was the least aromatic (66{\%}) and was characterized by its larger proportion of protonated aliphatics as compared to the other coals. Coals UMZ, INY, and G#5 had similar average aromatic cluster sizes (ranging between 19 and 21 aromatic carbons) and number of cluster attachments (5 to 6) as estimated from NMR data. Furthermore, the cluster attachments of coal TSH were concentrated more in the side-chains, whereas the attachments of the other three coals were more prominent in bridge-and/or loop structures. XRD carbon crystallite analyses showed that coal G#5 contained the largest amount of amorphous carbon (67{\%}), consistent with a higher volatile matter yield in comparison to the other coals. Laser-desorption ionization mass time-of-flight spectroscopy indicated that all four coals displayed similar molecular weight distributions ranging up to 1800 m/z. Coal TSH showed a maximum abundance at a higher molecular mass (608 m/z) in comparison to the other three coals. HRTEM analyses confirmed the presence of slightly more aromatic fringes in the higher molecular mass range for coal TSH in comparison to the other coals.",
author = "Hattingh, {Burgert B.} and Everson, {Raymond C.} and Neomagus, {Hein W.J.P.} and Bunt, {John R.} and {Van Niekerk}, Daniel and Jordaan, {Johan H.L.} and Mathews, {Jonathan P.}",
year = "2013",
month = "6",
day = "20",
doi = "10.1021/ef400633d",
language = "English (US)",
volume = "27",
pages = "3161--3172",
journal = "Energy & Fuels",
issn = "0887-0624",
publisher = "American Chemical Society",
number = "6",

}

Hattingh, BB, Everson, RC, Neomagus, HWJP, Bunt, JR, Van Niekerk, D, Jordaan, JHL & Mathews, JP 2013, 'Elucidation of the structural and molecular properties of typical South African coals', Energy and Fuels, vol. 27, no. 6, pp. 3161-3172. https://doi.org/10.1021/ef400633d

Elucidation of the structural and molecular properties of typical South African coals. / Hattingh, Burgert B.; Everson, Raymond C.; Neomagus, Hein W.J.P.; Bunt, John R.; Van Niekerk, Daniel; Jordaan, Johan H.L.; Mathews, Jonathan P.

In: Energy and Fuels, Vol. 27, No. 6, 20.06.2013, p. 3161-3172.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Elucidation of the structural and molecular properties of typical South African coals

AU - Hattingh, Burgert B.

AU - Everson, Raymond C.

AU - Neomagus, Hein W.J.P.

AU - Bunt, John R.

AU - Van Niekerk, Daniel

AU - Jordaan, Johan H.L.

AU - Mathews, Jonathan P.

PY - 2013/6/20

Y1 - 2013/6/20

N2 - Advanced analytical techniques were performed on four South African coals, three noncoking and one coking, containing different maceral contributions (vitrinite contents ranging between 24 and 66 vol %, m.m.f.b.). Inertinite-rich (INY, UMZ) and vitrinite-rich (G#5 and TSH) coals were investigated to quantify differences and similarities in structural properties. Coals from the Witbank region (INY, UMZ, and G#5) have similar carbon contents (79.2-83.8 wt % d.a.f.), in contrast to a carbon content of 90.8 wt % (d.a.b.) for coal TSH. The free swelling index (FSI) indicated that the Witbank coals were noncoking while TSH was strongly coking. Solid state nuclear magnetic resonance indicated that the vitrinite-rich (65.9 vol % m.m.f.b.), higher rank (1.23 RoV %) coal TSH was more aromatic (81%) and more polycondensed than the other three coals. Coal G#5 was the least aromatic (66%) and was characterized by its larger proportion of protonated aliphatics as compared to the other coals. Coals UMZ, INY, and G#5 had similar average aromatic cluster sizes (ranging between 19 and 21 aromatic carbons) and number of cluster attachments (5 to 6) as estimated from NMR data. Furthermore, the cluster attachments of coal TSH were concentrated more in the side-chains, whereas the attachments of the other three coals were more prominent in bridge-and/or loop structures. XRD carbon crystallite analyses showed that coal G#5 contained the largest amount of amorphous carbon (67%), consistent with a higher volatile matter yield in comparison to the other coals. Laser-desorption ionization mass time-of-flight spectroscopy indicated that all four coals displayed similar molecular weight distributions ranging up to 1800 m/z. Coal TSH showed a maximum abundance at a higher molecular mass (608 m/z) in comparison to the other three coals. HRTEM analyses confirmed the presence of slightly more aromatic fringes in the higher molecular mass range for coal TSH in comparison to the other coals.

AB - Advanced analytical techniques were performed on four South African coals, three noncoking and one coking, containing different maceral contributions (vitrinite contents ranging between 24 and 66 vol %, m.m.f.b.). Inertinite-rich (INY, UMZ) and vitrinite-rich (G#5 and TSH) coals were investigated to quantify differences and similarities in structural properties. Coals from the Witbank region (INY, UMZ, and G#5) have similar carbon contents (79.2-83.8 wt % d.a.f.), in contrast to a carbon content of 90.8 wt % (d.a.b.) for coal TSH. The free swelling index (FSI) indicated that the Witbank coals were noncoking while TSH was strongly coking. Solid state nuclear magnetic resonance indicated that the vitrinite-rich (65.9 vol % m.m.f.b.), higher rank (1.23 RoV %) coal TSH was more aromatic (81%) and more polycondensed than the other three coals. Coal G#5 was the least aromatic (66%) and was characterized by its larger proportion of protonated aliphatics as compared to the other coals. Coals UMZ, INY, and G#5 had similar average aromatic cluster sizes (ranging between 19 and 21 aromatic carbons) and number of cluster attachments (5 to 6) as estimated from NMR data. Furthermore, the cluster attachments of coal TSH were concentrated more in the side-chains, whereas the attachments of the other three coals were more prominent in bridge-and/or loop structures. XRD carbon crystallite analyses showed that coal G#5 contained the largest amount of amorphous carbon (67%), consistent with a higher volatile matter yield in comparison to the other coals. Laser-desorption ionization mass time-of-flight spectroscopy indicated that all four coals displayed similar molecular weight distributions ranging up to 1800 m/z. Coal TSH showed a maximum abundance at a higher molecular mass (608 m/z) in comparison to the other three coals. HRTEM analyses confirmed the presence of slightly more aromatic fringes in the higher molecular mass range for coal TSH in comparison to the other coals.

UR - http://www.scopus.com/inward/record.url?scp=84879376002&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84879376002&partnerID=8YFLogxK

U2 - 10.1021/ef400633d

DO - 10.1021/ef400633d

M3 - Article

AN - SCOPUS:84879376002

VL - 27

SP - 3161

EP - 3172

JO - Energy & Fuels

JF - Energy & Fuels

SN - 0887-0624

IS - 6

ER -

Hattingh BB, Everson RC, Neomagus HWJP, Bunt JR, Van Niekerk D, Jordaan JHL et al. Elucidation of the structural and molecular properties of typical South African coals. Energy and Fuels. 2013 Jun 20;27(6):3161-3172. https://doi.org/10.1021/ef400633d