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Research Output 1994 2019

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2019

Atomistic Simulation of Coal Char Oxy-Fuel Combustion: Quantifying the Influences of CO2 to Char Reactivity

Du, Y., Wang, C., Xin, H., Che, D. & Mathews, J. P., Oct 17 2019, In : Energy and Fuels. 33, 10, p. 10228-10236 9 p.

Research output: Contribution to journalArticle

Coal
Gasification
Carbon Dioxide
Reaction rates
Carbon dioxide
2 Citations (Scopus)

Competitive or additive behavior for H 2 O and CO 2 gasification of coal char? Exploration via simplistic atomistic simulation

Du, Y., Wang, C., Xin, H., Che, D. & Mathews, J. P., Jan 1 2019, In : Carbon. 141, p. 226-237 12 p.

Research output: Contribution to journalArticle

Coal
Carbon Monoxide
Gasification
Gases
Pore size
1 Citation (Scopus)

ReaxFF MD simulations of petroleum coke CO2 gasification examining the S/N removal mechanisms and CO/CO2 reactivity

Zhong, Q., Zhang, Y., Shabnam, S., Mao, Q., Xiao, J., Van Duin, A. & Mathews, J. P., Dec 1 2019, In : Fuel. 257, 116051.

Research output: Contribution to journalArticle

Petroleum coke
Carbon Monoxide
Gasification
Atoms
Pyrolysis

Reductive Gaseous (H2/NH3) Desulfurization and Gasification of High-Sulfur Petroleum Coke via Reactive Force Field Molecular Dynamics Simulations

Zhong, Q., Zhang, Y., Shabnam, S., Xiao, J., Van Duin, A. & Mathews, J. P., Sep 19 2019, In : Energy and Fuels. 33, 9, p. 8065-8075 11 p.

Research output: Contribution to journalArticle

Petroleum coke
Desulfurization
Hydrodesulfurization
Gasification
Sulfur
1 Citation (Scopus)
Spontaneous combustion
Coal
Lignite
Nuclear magnetic resonance
X ray diffraction

The impact of the coal macrolithotype on reservoir productivity, hydraulic fracture initiation and propagation

Liu, Y., Xu, H., Tang, D., Mathews, J. P., Zhai, Y., Hou, W., Li, S., Tao, S., Xiong, X. & Wang, W., Mar 1 2019, In : Fuel. 239, p. 471-483 13 p.

Research output: Contribution to journalArticle

Coal
Crack propagation
Productivity
Hydraulics
2018
4 Citations (Scopus)

ReaxFF simulations of petroleum coke sulfur removal mechanisms during pyrolysis and combustion

Zhong, Q., Mao, Q., Xiao, J., Van Duin, A. & Mathews, J. P., Dec 1 2018, In : Combustion and Flame. 198, p. 146-157 12 p.

Research output: Contribution to journalArticle

Petroleum coke
coke
Desulfurization
crude oil
pyrolysis
7 Citations (Scopus)

Structural features of Qingdao petroleum coke from HRTEM lattice fringes: Distributions of length, orientation, stacking, curvature, and a large-scale image-guided 3D atomistic representation

Zhong, Q., Mao, Q., Zhang, L., Xiang, J., Xiao, J. & Mathews, J. P., Apr 1 2018, In : Carbon. 129, p. 790-802 13 p.

Research output: Contribution to journalArticle

Petroleum coke
Coke
Ionization
Mass spectrometry
Desorption
7 Citations (Scopus)

Sulfur removal from petroleum coke during high-temperature pyrolysis. Analysis from TG-MS data and ReaxFF simulations

Zhong, Q., Mao, Q., Xiao, J., Van Duin, A. & Mathews, J. P., Jun 1 2018, In : Journal of Analytical and Applied Pyrolysis. 132, p. 134-142 9 p.

Research output: Contribution to journalArticle

Petroleum coke
Desulfurization
Pyrolysis
Sulfur
Thiophenes
2017
Pore size
Sodium
Coal
Chemical properties
Molecular dynamics
15 Citations (Scopus)

Improved quantification of curvature in high-resolution transmission electron microscopy lattice fringe micrographs of soots

Wang, C., Huddle, T., Huang, C. H., Zhu, W., Vander Wal, R. L., Lester, E. H. & Mathews, J. P., Jun 1 2017, In : Carbon. 117, p. 174-181 8 p.

Research output: Contribution to journalArticle

Soot
High resolution transmission electron microscopy
Defects
Carbon black
Climate change
11 Citations (Scopus)

Particle size influence on the pore development of nanopores in coal gasification chars: From micron to millimeter particles

Coetzee, G. H., Sakurovs, R., Neomagus, H. W. J. P., Everson, R. C., Mathews, J. P. & Bunt, J. R., Feb 1 2017, In : Carbon. 112, p. 37-46 10 p.

Research output: Contribution to journalArticle

Nanopores
Coal gasification
Particle size
Steam
Gasification
12 Citations (Scopus)

Pulsed laser annealing of carbon black

Abrahamson, J. P., Singh, M., Mathews, J. P. & Vander Wal, R. L., Nov 1 2017, In : Carbon. 124, p. 380-390 11 p.

Research output: Contribution to journalArticle

Soot
Carbon black
Pulsed lasers
Annealing
Lasers
6 Citations (Scopus)

Structural transformations and hydrocarbon generation of low-rank coal (vitrinite) during slow heating pyrolysis

Song, Y., Jiang, B., Mathews, J. P., Yan, G. & Li, F., Jan 1 2017, In : Fuel processing technology. 167, p. 535-544 10 p.

Research output: Contribution to journalArticle

Coal
Hydrocarbons
Heating rate
Pyrolysis
Heating
2016
53 Citations (Scopus)

A comparative evaluation of coal specific surface area by CO2 and N2 adsorption and its influence on CH4 adsorption capacity at different pore sizes

Zhao, J., Xu, H., Tang, D., Mathews, J. P., Li, S. & Tao, S., Nov 1 2016, In : Fuel. 183, p. 420-431 12 p.

Research output: Contribution to journalArticle

Coal
Specific surface area
Pore size
Adsorption
Gas adsorption
3 Citations (Scopus)

Atomistic modelling insight into the structure of lignite-based activated carbon and benzene sorption behavior

Huang, Y., Cannon, F. S., Guo, J., Watson, J. K. & Mathews, J. P., Jan 1 2016, In : RSC Advances. 6, 61, p. 56623-56637 15 p.

Research output: Contribution to journalArticle

Coal
Lignite
Benzene
Activated carbon
Sorption
8 Citations (Scopus)

Atomistic simulation of coal char isothermal oxy-fuel combustion: Char reactivity and behavior

Xin, H., Wang, C., Louw, E., Wang, D. & Mathews, J. P., Oct 15 2016, In : Fuel. 182, p. 935-943 9 p.

Research output: Contribution to journalArticle

Coal
Porosity
Graphite
Atoms
Carbon
Coal
Carbon Monoxide
coal
reactivity
microstructure
41 Citations (Scopus)

Coal seam porosity and fracture heterogeneity of macrolithotypes in the Hancheng Block, eastern margin, Ordos Basin, China

Zhao, J., Xu, H., Tang, D., Mathews, J. P., Li, S. & Tao, S., Apr 1 2016, In : International Journal of Coal Geology. 159, p. 18-29 12 p.

Research output: Contribution to journalArticle

lithotype
coal seam
Porosity
porosity
Coal
9 Citations (Scopus)

Constitution of Drop-Tube-Generated Coal Chars from Vitrinite- and Inertinite-Rich South African Coals

Louw, E. B., Mitchell, G. D., Wang, J., Winans, R. E. & Mathews, J. P., Jan 21 2016, In : Energy and Fuels. 30, 1, p. 112-120 9 p.

Research output: Contribution to journalArticle

Ashes
Coal
Nitrogen
X ray scattering
Minerals
15 Citations (Scopus)

Evaluation of coal macrolithotypes distribution by geophysical logging data in the Hancheng Block, Eastern Margin, Ordos Basin, China

Xu, H., Tang, D., Mathews, J. P., Zhao, J., Li, B., Tao, S. & Li, S., Aug 1 2016, In : International Journal of Coal Geology. 165, p. 265-277 13 p.

Research output: Contribution to journalArticle

Coal
coal
basin
coalbed methane
Peat
32 Citations (Scopus)

Permeability evolution in sorbing media: Analogies between organic-rich shale and coal

Kumar, H., Elsworth, D., Mathews, J. P. & Marone, C., Feb 1 2016, In : Geofluids. 16, 1, p. 43-55 13 p.

Research output: Contribution to journalArticle

shale
permeability
coal
gas
coalbed methane
8 Citations (Scopus)

Quantifying Curvature in High-Resolution Transmission Electron Microscopy Lattice Fringe Micrographs of Coals

Wang, C., Huddle, T., Lester, E. H. & Mathews, J. P., Apr 21 2016, In : Energy and Fuels. 30, 4, p. 2694-2704 11 p.

Research output: Contribution to journalArticle

Coal
High resolution transmission electron microscopy
Anthracite
Image analysis
2015
14 Citations (Scopus)

Activated carbon efficient atomistic model construction that depicts experimentally-determined characteristics

Huang, Y., Cannon, F. S., Watson, J. K., Reznik, B. & Mathews, J. P., Mar 1 2015, In : Carbon. 83, p. 1-14 14 p.

Research output: Contribution to journalArticle

Activated carbon
Pore size
Microporosity
Graphite
Coal
80 Citations (Scopus)

Chemical-structural properties of South African bituminous coals: Insights from wide angle XRD-carbon fraction analysis, ATR-FTIR, solid state 13C NMR, and HRTEM techniques

Okolo, G. N., Neomagus, H. W. J. P., Everson, R. C., Roberts, M. J., Bunt, J. R., Sakurovs, R. & Mathews, J. P., Jun 22 2015, In : Fuel. 158, p. 779-792 14 p.

Research output: Contribution to journalArticle

Coal
Bituminous coal
High resolution transmission electron microscopy
Structural properties
Infrared spectroscopy
14 Citations (Scopus)

Construction Strategy for Atomistic Models of Coal Chars Capturing Stacking Diversity and Pore Size Distribution

Wang, CA., Watson, J. K., Louw, E. & Mathews, J. P., Aug 20 2015, In : Energy and Fuels. 29, 8, p. 4814-4826 13 p.

Research output: Contribution to journalArticle

Coal
Pore size
Helium
Microporosity
Order disorder transitions
17 Citations (Scopus)

Density functional theory molecular modelling and experimental particle kinetics for CO2-char gasification

Roberts, M. J., Everson, R. C., Domazetis, G., Neomagus, H. W. J. P., Jones, J. M., Van Sittert, C. G. C. E., Okolo, G. N., Niekerk, D. V. & Mathews, J. P., Aug 8 2015, In : Carbon. 93, p. 295-314 20 p.

Research output: Contribution to journalArticle

Molecular modeling
Gasification
Discrete Fourier transforms
Density functional theory
Kinetics
40 Citations (Scopus)

Influence of maceral composition on the structure, properties and behaviour of chars derived from South African coals

Roberts, M. J., Everson, R. C., Neomagus, H. W. J. P., Van Niekerk, D., Mathews, J. P. & Branken, D. J., Feb 15 2015, In : Fuel. 142, p. 9-20 12 p.

Research output: Contribution to journalArticle

Coal
Chemical analysis
Molecules
Atoms
Nitrogen
29 Citations (Scopus)

Interactions of Illinois No. 6 bituminous coal with solvents: A review of solvent swelling and extraction literature

Mathews, J. P., Clifford, C. E. & Painter, P., Mar 19 2015, In : Energy and Fuels. 29, 3, p. 1279-1294 16 p.

Research output: Contribution to journalArticle

Coal
Bituminous coal
Swelling
Ashes
Pyridine
18 Citations (Scopus)

Permeability evolution of propped artificial fractures in coal on injection of CO2

Kumar, H., Elsworth, D., Liu, J., Pone, D. & Mathews, J. P., Sep 1 2015, In : Journal of Petroleum Science and Engineering. 133, p. 695-704 10 p.

Research output: Contribution to journalArticle

Injection (oil wells)
Proppants
Coal
permeability
coal
14 Citations (Scopus)

Pore development during gasification of South African inertinite-rich chars evaluated using small angle X-ray scattering

Coetzee, G. H., Sakurovs, R., Neomagus, H. W. J. P., Morpeth, L., Everson, R. C., Mathews, J. P. & Bunt, J. R., Oct 11 2015, In : Carbon. 95, p. 250-260 11 p.

Research output: Contribution to journalArticle

Steam
X ray scattering
Gasification
Pore size
Coal
2 Citations (Scopus)

Reduction of caking propensity in large (millimeter-sized) South African coal particles with potassium carbonate impregnation to expand fixed- and fluidized-bed gasification feedstock suitability

Coetzee, S., Neomagus, H. W. J. P., Bunt, J. R., Mathews, J. P., Strydom, C. A. & Schobert, H. H., Jul 16 2015, In : Energy and Fuels. 29, 7, p. 4255-4263 9 p.

Research output: Contribution to journalArticle

Potash
Coal
Gasification
Impregnation
Fluidized beds
16 Citations (Scopus)

The characterisation of slow-heated inertinite- and vitrinite-rich coals from the South African coalfields

Roberts, M. J., Everson, R. C., Neomagus, H. W. J. P., Okolo, G. N., Van Niekerk, D. & Mathews, J. P., Jun 17 2015, In : Fuel. 158, p. 591-601 11 p., 9309.

Research output: Contribution to journalArticle

Coal
Pyrolysis
Temperature
Nuclear magnetic resonance
Microporosity
2014
29 Citations (Scopus)

A review of microwave coal processing

Binner, E., Lester, E., Kingman, S., Dodds, C., Robinson, J., Wu, T., Wardle, P. & Mathews, J. P., Jan 1 2014, In : Journal of Microwave Power and Electromagnetic Energy. 48, 1, p. 35-60 26 p.

Research output: Contribution to journalArticle

Coal
coal
Microwaves
microwaves
Processing
38 Citations (Scopus)

A review of the correlations of coal properties with elemental composition

Mathews, J. P., Krishnamoorthy, V., Louw, E., Tchapda, A. H. N., Castro-Marcano, F., Karri, V., Alexis, D. A. & Mitchell, G. D., Jan 1 2014, In : Fuel processing technology. 121, p. 104-113 10 p.

Research output: Contribution to journalArticle

Coal
Chemical analysis
Calorific value
Helium
Sampling
10 Citations (Scopus)

Breaking the limits of structural and mechanical imaging of the heterogeneous structure of coal macerals

Collins, L., Tselev, A., Jesse, S., Okatan, M. B., Proksch, R., Mathews, J. P., Mitchell, G. D., Rodriguez, B. J., Kalinin, S. V. & Ivanov, I. N., Oct 31 2014, In : Nanotechnology. 25, 43, 435402.

Research output: Contribution to journalArticle

Coal
Imaging techniques
Mechanical properties
Bituminous coal
Defect density
25 Citations (Scopus)

Effect of CO2 injection on heterogeneously permeable coalbed reservoirs

Kumar, H., Elsworth, D., Mathews, J. P., Liu, J. & Pone, D., Jan 11 2014, In : Fuel. 135, p. 509-521 13 p.

Research output: Contribution to journalArticle

Methane
Recovery
Carbon Monoxide
Swelling
Sorption
27 Citations (Scopus)

Mapping internal structure of coal by confocal micro-Raman spectroscopy and scanning microwave microscopy

Tselev, A., Ivanov, I. N., Lavrik, N. V., Belianinov, A., Jesse, S., Mathews, J. P., Mitchell, G. D. & Kalinin, S. V., Jun 15 2014, In : Fuel. 126, p. 32-37 6 p.

Research output: Contribution to journalArticle

Coal
Raman spectroscopy
Microscopic examination
Microwaves
Scanning
85 Citations (Scopus)

Permeability evolution in fractured coal - Combining triaxial confinement with X-ray computed tomography, acoustic emission and ultrasonic techniques

Cai, Y., Liu, D., Mathews, J. P., Pan, Z., Elsworth, D., Yao, Y., Li, J. & Guo, X., Feb 1 2014, In : International Journal of Coal Geology. 122, p. 91-104 14 p.

Research output: Contribution to journalArticle

acoustic emission
Acoustic emissions
tomography
Tomography
Ultrasonics
38 Citations (Scopus)

Pyrolysis of a large-scale molecular model for Illinois no. 6 coal using the ReaxFF reactive force field

Castro-Marcano, F., Russo, M. F., Van Duin, A. & Mathews, J. P., Sep 1 2014, In : Journal of Analytical and Applied Pyrolysis. 109, p. 79-89 11 p.

Research output: Contribution to journalArticle

Coal
Pyrolysis
Sulfur
Tars
Tar
2013
16 Citations (Scopus)

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

Hattingh, B. B., Everson, R. C., Neomagus, H. W. J. P., Bunt, J. R., Van Niekerk, D., Jordaan, J. H. L. & Mathews, J. P., Jun 20 2013, In : Energy and Fuels. 27, 6, p. 3161-3172 12 p.

Research output: Contribution to journalArticle

Coal
Carbon
Coking
Molecular mass
Nuclear magnetic resonance
4 Citations (Scopus)

Novel simplification approach for large-scale structural models of coal: Three-dimensional molecules to two-dimensional lattices. Part 3: Reactive lattice simulations

Alvarez, Y. E., Moreno, B. M., Klein, M. T., Watson, J. K., Castro-Marcano, F. & Mathews, J. P., Jun 20 2013, In : Energy and Fuels. 27, 6, p. 2915-2922 8 p.

Research output: Contribution to journalArticle

Coal
Molecules
Kinetics
Ethers
Thermolysis
2012
62 Citations (Scopus)

A molecular model for Illinois No. 6 Argonne Premium coal: Moving toward capturing the continuum structure

Castro-Marcano, F., Lobodin, V. V., Rodgers, R. P., McKenna, A. M., Marshall, A. G. & Mathews, J. P., May 1 2012, In : Fuel. 95, p. 35-49 15 p.

Research output: Contribution to journalArticle

Coal
Mass spectrometry
Ionization
Desorption
Pyridine
123 Citations (Scopus)

Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field

Castro-Marcano, F., Kamat, A. M., Russo, M. F., Van Duin, A. & Mathews, J. P., Mar 1 2012, In : Combustion and Flame. 159, 3, p. 1272-1285 14 p.

Research output: Contribution to journalArticle

Coal
coal
field theory (physics)
hydrocarbon combustion
biomass
6 Citations (Scopus)
Thermolysis
Molecular modeling
Coal
Lignin
Tars
22 Citations (Scopus)

Fine structure evaluation of the pair distribution function with molecular models of the Argonne Premium coals

Castro-Marcano, F., Winans, R. E., Chupas, P., Chapman, K., Calo, J. M., Watson, J. K. & Mathews, J. P., Jul 19 2012, In : Energy and Fuels. 26, 7, p. 4336-4345 10 p.

Research output: Contribution to journalArticle

Coal
Distribution functions
Anthracite
Electron microscopes
Crystalline materials
6 Citations (Scopus)
Coal
Molecules
Visualization
Thermolysis
Graph theory
4 Citations (Scopus)
Coal
Visualization
Molecules
Graph theory
Chemical properties
36 Citations (Scopus)

Optimizing enhanced coalbed methane recovery for unhindered production and CO2 injectivity

Kumar, H., Elsworth, D., Liu, J., Pone, D. & Mathews, J. P., Nov 1 2012, In : International Journal of Greenhouse Gas Control. 11, p. 86-97 12 p.

Research output: Contribution to journalArticle

coalbed methane
permeability
Recovery
Moisture
Gases
36 Citations (Scopus)

The structural alignment of coal and the analogous case of Argonne Upper Freeport coal

Mathews, J. P. & Sharma, A., May 1 2012, In : Fuel. 95, p. 19-24 6 p.

Research output: Contribution to journalArticle

Coal
Anthracite
Bituminous coal
Lignite
Image analysis