Raman-Validated Macromolecular Model of SG Coking Coal: ESP–FMO Mapping Unravels Site-Selective Oxidation in Combustion Article Swipe
Xiaoxu Gao
,
Lu Du
,
Jinzhang Jia
,
Hao Tian
,
Xiaoqi Huang
,
Xiaoxu Gao
,
Lu Du
,
Jinzhang Jia
,
Hao Tian
,
Xiaoqi Huang
·
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.3390/app152312540
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.3390/app152312540
Based on comprehensive experimental datasets—proximate/ultimate analyses, XPS, solid-state 13C NMR, and Raman spectroscopy—we constructed and optimized a compositionally faithful macromolecular model of SG coking coal. Using density-functional theory (DFT) calculations, we simulated electrostatic-potential (ESP) fields and frontier molecular orbitals (FMO) to probe elementary oxidation steps relevant to combustion, and focused on how heteroatom speciation and carbon ordering govern site-selective reactivity. Employing multi-peak deconvolution and parameter synthesis, we obtained an aromatic fraction fa = 76.56%, a bridgehead-to-periphery ratio XBP = 0.215, and Raman indices ID1/IG ≈ 1.45 (area) with FWHM(G) ≈ 86.7 cm−1; the model composition C190H144N2O21S and its predicted 13C NMR envelope validated the structural assignment against experiment. ESP–FMO synergy revealed electron-rich hotspots at phenolic/ether/carboxyl and thiophenic domains and electron-poor belts at H-terminated edges/aliphatic bridges, rationalizing carbon-end oxidation of CO, weak electrostatic steering by O2/CO2, and a benzylic H-abstraction → edge addition → O-insertion/charge-transfer sequence toward CO2/H2O, with thiophenic sulfur comparatively robust. We quantified surface functionalities (C–O 65.46%, O–C=O 24.51%, C=O 10.03%; pyrrolic/pyridinic N dominant; thiophenic-S with minor oxidized S) and determined a naphthalene-dominant, stacked-polyaromatic architecture with sparse alkyl side chains after Materials Studio optimization. The findings are significant for mechanistic understanding and control of coking-coal oxidation, providing actionable hotspots and a reproducible workflow (multi-probe constraints → model building/optimization → DFT reactivity mapping → spectral back-validation) for blend design and targeted oxidation-inhibition strategies.
Related Topics
Concepts
Raman spectroscopy
Macromolecule
Heteroatom
Chemistry
Reactivity (psychology)
Density functional theory
Carbon fibers
Alkyl
Materials science
Chemical engineering
Computational chemistry
Fraction (chemistry)
Sulfur
Chemical physics
Characterization (materials science)
Carbon-13 NMR
Combustion
Cluster (spacecraft)
Nanotechnology
Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.3390/app152312540
- https://www.mdpi.com/2076-3417/15/23/12540/pdf?version=1764160554
- OA Status
- gold
- References
- 36
- OpenAlex ID
- https://openalex.org/W7106695472
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
-
https://openalex.org/W7106695472Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.3390/app152312540Digital Object Identifier
- Title
-
Raman-Validated Macromolecular Model of SG Coking Coal: ESP–FMO Mapping Unravels Site-Selective Oxidation in CombustionWork title
- Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2025Year of publication
- Publication date
-
2025-11-26Full publication date if available
- Authors
-
Xiaoxu Gao, Lu Du, Jinzhang Jia, Hao Tian, Xiaoqi Huang, Xiaoxu Gao, Lu Du, Jinzhang Jia, Hao Tian, Xiaoqi HuangList of authors in order
- Landing page
-
https://doi.org/10.3390/app152312540Publisher landing page
- PDF URL
-
https://www.mdpi.com/2076-3417/15/23/12540/pdf?version=1764160554Direct link to full text PDF
- Open access
-
YesWhether a free full text is available
- OA status
-
goldOpen access status per OpenAlex
- OA URL
-
https://www.mdpi.com/2076-3417/15/23/12540/pdf?version=1764160554Direct OA link when available
- Concepts
-
Raman spectroscopy, Macromolecule, Heteroatom, Chemistry, Reactivity (psychology), Density functional theory, Carbon fibers, Alkyl, Materials science, Chemical engineering, Computational chemistry, Fraction (chemistry), Sulfur, Chemical physics, Characterization (materials science), Carbon-13 NMR, Combustion, Cluster (spacecraft), NanotechnologyTop concepts (fields/topics) attached by OpenAlex
- Cited by
-
0Total citation count in OpenAlex
- References (count)
-
36Number of works referenced by this work
Full payload
| id | https://openalex.org/W7106695472 |
|---|---|
| doi | https://doi.org/10.3390/app152312540 |
| ids.doi | https://doi.org/10.3390/app152312540 |
| ids.openalex | https://openalex.org/W7106695472 |
| fwci | 0.0 |
| type | article |
| title | Raman-Validated Macromolecular Model of SG Coking Coal: ESP–FMO Mapping Unravels Site-Selective Oxidation in Combustion |
| biblio.issue | 23 |
| biblio.volume | 15 |
| biblio.last_page | 12540 |
| biblio.first_page | 12540 |
| is_xpac | False |
| apc_list.value | 2300 |
| apc_list.currency | CHF |
| apc_list.value_usd | 2490 |
| apc_paid.value | 2300 |
| apc_paid.currency | CHF |
| apc_paid.value_usd | 2490 |
| concepts[0].id | https://openalex.org/C40003534 |
| concepts[0].level | 2 |
| concepts[0].score | 0.632479190826416 |
| concepts[0].wikidata | https://www.wikidata.org/wiki/Q862228 |
| concepts[0].display_name | Raman spectroscopy |
| concepts[1].id | https://openalex.org/C204389451 |
| concepts[1].level | 2 |
| concepts[1].score | 0.5672025084495544 |
| concepts[1].wikidata | https://www.wikidata.org/wiki/Q178593 |
| concepts[1].display_name | Macromolecule |
| concepts[2].id | https://openalex.org/C20950531 |
| concepts[2].level | 3 |
| concepts[2].score | 0.5343048572540283 |
| concepts[2].wikidata | https://www.wikidata.org/wiki/Q161940 |
| concepts[2].display_name | Heteroatom |
| concepts[3].id | https://openalex.org/C185592680 |
| concepts[3].level | 0 |
| concepts[3].score | 0.4733406901359558 |
| concepts[3].wikidata | https://www.wikidata.org/wiki/Q2329 |
| concepts[3].display_name | Chemistry |
| concepts[4].id | https://openalex.org/C2776910235 |
| concepts[4].level | 3 |
| concepts[4].score | 0.4613931477069855 |
| concepts[4].wikidata | https://www.wikidata.org/wiki/Q18574 |
| concepts[4].display_name | Reactivity (psychology) |
| concepts[5].id | https://openalex.org/C152365726 |
| concepts[5].level | 2 |
| concepts[5].score | 0.4106132388114929 |
| concepts[5].wikidata | https://www.wikidata.org/wiki/Q1048589 |
| concepts[5].display_name | Density functional theory |
| concepts[6].id | https://openalex.org/C140205800 |
| concepts[6].level | 3 |
| concepts[6].score | 0.3846031427383423 |
| concepts[6].wikidata | https://www.wikidata.org/wiki/Q5860 |
| concepts[6].display_name | Carbon fibers |
| concepts[7].id | https://openalex.org/C2780263894 |
| concepts[7].level | 2 |
| concepts[7].score | 0.3727996051311493 |
| concepts[7].wikidata | https://www.wikidata.org/wiki/Q335268 |
| concepts[7].display_name | Alkyl |
| concepts[8].id | https://openalex.org/C192562407 |
| concepts[8].level | 0 |
| concepts[8].score | 0.3697223663330078 |
| concepts[8].wikidata | https://www.wikidata.org/wiki/Q228736 |
| concepts[8].display_name | Materials science |
| concepts[9].id | https://openalex.org/C42360764 |
| concepts[9].level | 1 |
| concepts[9].score | 0.32286643981933594 |
| concepts[9].wikidata | https://www.wikidata.org/wiki/Q83588 |
| concepts[9].display_name | Chemical engineering |
| concepts[10].id | https://openalex.org/C147597530 |
| concepts[10].level | 1 |
| concepts[10].score | 0.307162880897522 |
| concepts[10].wikidata | https://www.wikidata.org/wiki/Q369472 |
| concepts[10].display_name | Computational chemistry |
| concepts[11].id | https://openalex.org/C149629883 |
| concepts[11].level | 2 |
| concepts[11].score | 0.2942933440208435 |
| concepts[11].wikidata | https://www.wikidata.org/wiki/Q660926 |
| concepts[11].display_name | Fraction (chemistry) |
| concepts[12].id | https://openalex.org/C518881349 |
| concepts[12].level | 2 |
| concepts[12].score | 0.2939356863498688 |
| concepts[12].wikidata | https://www.wikidata.org/wiki/Q682 |
| concepts[12].display_name | Sulfur |
| concepts[13].id | https://openalex.org/C159467904 |
| concepts[13].level | 1 |
| concepts[13].score | 0.2724948525428772 |
| concepts[13].wikidata | https://www.wikidata.org/wiki/Q2001702 |
| concepts[13].display_name | Chemical physics |
| concepts[14].id | https://openalex.org/C2780841128 |
| concepts[14].level | 2 |
| concepts[14].score | 0.2659401297569275 |
| concepts[14].wikidata | https://www.wikidata.org/wiki/Q5073781 |
| concepts[14].display_name | Characterization (materials science) |
| concepts[15].id | https://openalex.org/C163111631 |
| concepts[15].level | 2 |
| concepts[15].score | 0.2633805572986603 |
| concepts[15].wikidata | https://www.wikidata.org/wiki/Q1952454 |
| concepts[15].display_name | Carbon-13 NMR |
| concepts[16].id | https://openalex.org/C105923489 |
| concepts[16].level | 2 |
| concepts[16].score | 0.2603553831577301 |
| concepts[16].wikidata | https://www.wikidata.org/wiki/Q133235 |
| concepts[16].display_name | Combustion |
| concepts[17].id | https://openalex.org/C164866538 |
| concepts[17].level | 2 |
| concepts[17].score | 0.2585541605949402 |
| concepts[17].wikidata | https://www.wikidata.org/wiki/Q367351 |
| concepts[17].display_name | Cluster (spacecraft) |
| concepts[18].id | https://openalex.org/C171250308 |
| concepts[18].level | 1 |
| concepts[18].score | 0.2529110610485077 |
| concepts[18].wikidata | https://www.wikidata.org/wiki/Q11468 |
| concepts[18].display_name | Nanotechnology |
| keywords[0].id | https://openalex.org/keywords/raman-spectroscopy |
| keywords[0].score | 0.632479190826416 |
| keywords[0].display_name | Raman spectroscopy |
| keywords[1].id | https://openalex.org/keywords/macromolecule |
| keywords[1].score | 0.5672025084495544 |
| keywords[1].display_name | Macromolecule |
| keywords[2].id | https://openalex.org/keywords/heteroatom |
| keywords[2].score | 0.5343048572540283 |
| keywords[2].display_name | Heteroatom |
| keywords[3].id | https://openalex.org/keywords/reactivity |
| keywords[3].score | 0.4613931477069855 |
| keywords[3].display_name | Reactivity (psychology) |
| keywords[4].id | https://openalex.org/keywords/density-functional-theory |
| keywords[4].score | 0.4106132388114929 |
| keywords[4].display_name | Density functional theory |
| keywords[5].id | https://openalex.org/keywords/carbon-fibers |
| keywords[5].score | 0.3846031427383423 |
| keywords[5].display_name | Carbon fibers |
| keywords[6].id | https://openalex.org/keywords/alkyl |
| keywords[6].score | 0.3727996051311493 |
| keywords[6].display_name | Alkyl |
| language | en |
| locations[0].id | doi:10.3390/app152312540 |
| locations[0].is_oa | True |
| locations[0].source.id | https://openalex.org/S4210205812 |
| locations[0].source.issn | 2076-3417 |
| locations[0].source.type | journal |
| locations[0].source.is_oa | True |
| locations[0].source.issn_l | 2076-3417 |
| locations[0].source.is_core | True |
| locations[0].source.is_in_doaj | True |
| locations[0].source.display_name | Applied Sciences |
| locations[0].source.host_organization | https://openalex.org/P4310310987 |
| locations[0].source.host_organization_name | Multidisciplinary Digital Publishing Institute |
| locations[0].source.host_organization_lineage | https://openalex.org/P4310310987 |
| locations[0].license | cc-by |
| locations[0].pdf_url | https://www.mdpi.com/2076-3417/15/23/12540/pdf?version=1764160554 |
| locations[0].version | publishedVersion |
| locations[0].raw_type | journal-article |
| locations[0].license_id | https://openalex.org/licenses/cc-by |
| locations[0].is_accepted | True |
| locations[0].is_published | True |
| locations[0].raw_source_name | Applied Sciences |
| locations[0].landing_page_url | https://doi.org/10.3390/app152312540 |
| indexed_in | crossref, doaj |
| authorships[0].author.id | https://openalex.org/A2116117484 |
| authorships[0].author.orcid | https://orcid.org/0000-0001-6551-5097 |
| authorships[0].author.display_name | Xiaoxu Gao |
| authorships[0].countries | CN |
| authorships[0].affiliations[0].institution_ids | https://openalex.org/I110440473 |
| authorships[0].affiliations[0].raw_affiliation_string | School of Energy Engineering, Xi’an University of Science and Technology, Xi’an 710054, China |
| authorships[0].affiliations[1].institution_ids | https://openalex.org/I1327237609 |
| authorships[0].affiliations[1].raw_affiliation_string | Key Laboratory of the Ministry of Education on Mining and Disaster Prevention in Western China, Xi’an 710054, China |
| authorships[0].institutions[0].id | https://openalex.org/I110440473 |
| authorships[0].institutions[0].ror | https://ror.org/https://ror.org/046fkpt18 |
| authorships[0].institutions[0].type | education |
| authorships[0].institutions[0].lineage | https://openalex.org/I110440473 |
| authorships[0].institutions[0].country_code | CN |
| authorships[0].institutions[0].display_name | Xi'an University of Science and Technology |
| authorships[0].institutions[1].id | https://openalex.org/I1327237609 |
| authorships[0].institutions[1].ror | https://ror.org/https://ror.org/01mv9t934 |
| authorships[0].institutions[1].type | funder |
| authorships[0].institutions[1].lineage | https://openalex.org/I1327237609, https://openalex.org/I4210127390 |
| authorships[0].institutions[1].country_code | CN |
| authorships[0].institutions[1].display_name | Ministry of Education of the People's Republic of China |
| authorships[0].author_position | first |
| authorships[0].raw_author_name | Xiaoxu Gao |
| authorships[0].is_corresponding | False |
| authorships[0].raw_affiliation_strings | School of Energy Engineering, Xi’an University of Science and Technology, Xi’an 710054, China, Key Laboratory of the Ministry of Education on Mining and Disaster Prevention in Western China, Xi’an 710054, China |
| authorships[1].author.id | https://openalex.org/A2145737587 |
| authorships[1].author.orcid | https://orcid.org/0000-0002-8539-0399 |
| authorships[1].author.display_name | Lu Du |
| authorships[1].countries | CN |
| authorships[1].affiliations[0].institution_ids | https://openalex.org/I110440473 |
| authorships[1].affiliations[0].raw_affiliation_string | School of Energy Engineering, Xi’an University of Science and Technology, Xi’an 710054, China |
| authorships[1].affiliations[1].institution_ids | https://openalex.org/I1327237609 |
| authorships[1].affiliations[1].raw_affiliation_string | Key Laboratory of the Ministry of Education on Mining and Disaster Prevention in Western China, Xi’an 710054, China |
| authorships[1].institutions[0].id | https://openalex.org/I1327237609 |
| authorships[1].institutions[0].ror | https://ror.org/https://ror.org/01mv9t934 |
| authorships[1].institutions[0].type | funder |
| authorships[1].institutions[0].lineage | https://openalex.org/I1327237609, https://openalex.org/I4210127390 |
| authorships[1].institutions[0].country_code | CN |
| authorships[1].institutions[0].display_name | Ministry of Education of the People's Republic of China |
| authorships[1].institutions[1].id | https://openalex.org/I110440473 |
| authorships[1].institutions[1].ror | https://ror.org/https://ror.org/046fkpt18 |
| authorships[1].institutions[1].type | education |
| authorships[1].institutions[1].lineage | https://openalex.org/I110440473 |
| authorships[1].institutions[1].country_code | CN |
| authorships[1].institutions[1].display_name | Xi'an University of Science and Technology |
| authorships[1].author_position | middle |
| authorships[1].raw_author_name | Lu Du |
| authorships[1].is_corresponding | False |
| authorships[1].raw_affiliation_strings | School of Energy Engineering, Xi’an University of Science and Technology, Xi’an 710054, China, Key Laboratory of the Ministry of Education on Mining and Disaster Prevention in Western China, Xi’an 710054, China |
| authorships[2].author.id | https://openalex.org/A2141713627 |
| authorships[2].author.orcid | https://orcid.org/0000-0002-0602-0876 |
| authorships[2].author.display_name | Jinzhang Jia |
| authorships[2].countries | BN, CN |
| authorships[2].affiliations[0].institution_ids | https://openalex.org/I176808543 |
| authorships[2].affiliations[0].raw_affiliation_string | College of Safety Science and Engineering, Liaoning Technical University, Fuxin 123000, China |
| authorships[2].affiliations[1].institution_ids | https://openalex.org/I4210106050 |
| authorships[2].affiliations[1].raw_affiliation_string | Ministry of Education, Key Laboratory of Mine Thermal Power Disaster and Prevention, Fuxin 123000, China |
| authorships[2].institutions[0].id | https://openalex.org/I176808543 |
| authorships[2].institutions[0].ror | https://ror.org/https://ror.org/01n2bd587 |
| authorships[2].institutions[0].type | education |
| authorships[2].institutions[0].lineage | https://openalex.org/I176808543 |
| authorships[2].institutions[0].country_code | CN |
| authorships[2].institutions[0].display_name | Liaoning Technical University |
| authorships[2].institutions[1].id | https://openalex.org/I4210106050 |
| authorships[2].institutions[1].ror | https://ror.org/https://ror.org/00y084206 |
| authorships[2].institutions[1].type | government |
| authorships[2].institutions[1].lineage | https://openalex.org/I4210106050 |
| authorships[2].institutions[1].country_code | BN |
| authorships[2].institutions[1].display_name | Ministry of Education |
| authorships[2].author_position | middle |
| authorships[2].raw_author_name | Jinzhang Jia |
| authorships[2].is_corresponding | True |
| authorships[2].raw_affiliation_strings | College of Safety Science and Engineering, Liaoning Technical University, Fuxin 123000, China, Ministry of Education, Key Laboratory of Mine Thermal Power Disaster and Prevention, Fuxin 123000, China |
| authorships[3].author.id | https://openalex.org/A2080338016 |
| authorships[3].author.orcid | https://orcid.org/0000-0001-5006-3331 |
| authorships[3].author.display_name | Hao Tian |
| authorships[3].countries | BN, CN |
| authorships[3].affiliations[0].institution_ids | https://openalex.org/I176808543 |
| authorships[3].affiliations[0].raw_affiliation_string | College of Safety Science and Engineering, Liaoning Technical University, Fuxin 123000, China |
| authorships[3].affiliations[1].institution_ids | https://openalex.org/I4210106050 |
| authorships[3].affiliations[1].raw_affiliation_string | Ministry of Education, Key Laboratory of Mine Thermal Power Disaster and Prevention, Fuxin 123000, China |
| authorships[3].institutions[0].id | https://openalex.org/I176808543 |
| authorships[3].institutions[0].ror | https://ror.org/https://ror.org/01n2bd587 |
| authorships[3].institutions[0].type | education |
| authorships[3].institutions[0].lineage | https://openalex.org/I176808543 |
| authorships[3].institutions[0].country_code | CN |
| authorships[3].institutions[0].display_name | Liaoning Technical University |
| authorships[3].institutions[1].id | https://openalex.org/I4210106050 |
| authorships[3].institutions[1].ror | https://ror.org/https://ror.org/00y084206 |
| authorships[3].institutions[1].type | government |
| authorships[3].institutions[1].lineage | https://openalex.org/I4210106050 |
| authorships[3].institutions[1].country_code | BN |
| authorships[3].institutions[1].display_name | Ministry of Education |
| authorships[3].author_position | middle |
| authorships[3].raw_author_name | Hao Tian |
| authorships[3].is_corresponding | True |
| authorships[3].raw_affiliation_strings | College of Safety Science and Engineering, Liaoning Technical University, Fuxin 123000, China, Ministry of Education, Key Laboratory of Mine Thermal Power Disaster and Prevention, Fuxin 123000, China |
| authorships[4].author.id | https://openalex.org/A2096927429 |
| authorships[4].author.orcid | https://orcid.org/0000-0001-8547-1060 |
| authorships[4].author.display_name | Xiaoqi Huang |
| authorships[4].countries | BN, CN |
| authorships[4].affiliations[0].institution_ids | https://openalex.org/I176808543 |
| authorships[4].affiliations[0].raw_affiliation_string | College of Safety Science and Engineering, Liaoning Technical University, Fuxin 123000, China |
| authorships[4].affiliations[1].institution_ids | https://openalex.org/I4210106050 |
| authorships[4].affiliations[1].raw_affiliation_string | Ministry of Education, Key Laboratory of Mine Thermal Power Disaster and Prevention, Fuxin 123000, China |
| authorships[4].institutions[0].id | https://openalex.org/I176808543 |
| authorships[4].institutions[0].ror | https://ror.org/https://ror.org/01n2bd587 |
| authorships[4].institutions[0].type | education |
| authorships[4].institutions[0].lineage | https://openalex.org/I176808543 |
| authorships[4].institutions[0].country_code | CN |
| authorships[4].institutions[0].display_name | Liaoning Technical University |
| authorships[4].institutions[1].id | https://openalex.org/I4210106050 |
| authorships[4].institutions[1].ror | https://ror.org/https://ror.org/00y084206 |
| authorships[4].institutions[1].type | government |
| authorships[4].institutions[1].lineage | https://openalex.org/I4210106050 |
| authorships[4].institutions[1].country_code | BN |
| authorships[4].institutions[1].display_name | Ministry of Education |
| authorships[4].author_position | middle |
| authorships[4].raw_author_name | Xiaoqi Huang |
| authorships[4].is_corresponding | False |
| authorships[4].raw_affiliation_strings | College of Safety Science and Engineering, Liaoning Technical University, Fuxin 123000, China, Ministry of Education, Key Laboratory of Mine Thermal Power Disaster and Prevention, Fuxin 123000, China |
| authorships[5].author.id | https://openalex.org/A2116117484 |
| authorships[5].author.orcid | https://orcid.org/0000-0001-6551-5097 |
| authorships[5].author.display_name | Xiaoxu Gao |
| authorships[5].countries | CN |
| authorships[5].affiliations[0].institution_ids | https://openalex.org/I110440473 |
| authorships[5].affiliations[0].raw_affiliation_string | School of Energy Engineering, Xi’an University of Science and Technology, Xi’an 710054, China |
| authorships[5].affiliations[1].institution_ids | https://openalex.org/I1327237609 |
| authorships[5].affiliations[1].raw_affiliation_string | Key Laboratory of the Ministry of Education on Mining and Disaster Prevention in Western China, Xi’an 710054, China |
| authorships[5].institutions[0].id | https://openalex.org/I1327237609 |
| authorships[5].institutions[0].ror | https://ror.org/https://ror.org/01mv9t934 |
| authorships[5].institutions[0].type | funder |
| authorships[5].institutions[0].lineage | https://openalex.org/I1327237609, https://openalex.org/I4210127390 |
| authorships[5].institutions[0].country_code | CN |
| authorships[5].institutions[0].display_name | Ministry of Education of the People's Republic of China |
| authorships[5].institutions[1].id | https://openalex.org/I110440473 |
| authorships[5].institutions[1].ror | https://ror.org/https://ror.org/046fkpt18 |
| authorships[5].institutions[1].type | education |
| authorships[5].institutions[1].lineage | https://openalex.org/I110440473 |
| authorships[5].institutions[1].country_code | CN |
| authorships[5].institutions[1].display_name | Xi'an University of Science and Technology |
| authorships[5].author_position | middle |
| authorships[5].raw_author_name | Xiaoxu Gao |
| authorships[5].is_corresponding | False |
| authorships[5].raw_affiliation_strings | School of Energy Engineering, Xi’an University of Science and Technology, Xi’an 710054, China, Key Laboratory of the Ministry of Education on Mining and Disaster Prevention in Western China, Xi’an 710054, China |
| authorships[6].author.id | https://openalex.org/A2145737587 |
| authorships[6].author.orcid | https://orcid.org/0000-0002-8539-0399 |
| authorships[6].author.display_name | Lu Du |
| authorships[6].countries | CN |
| authorships[6].affiliations[0].institution_ids | https://openalex.org/I110440473 |
| authorships[6].affiliations[0].raw_affiliation_string | School of Energy Engineering, Xi’an University of Science and Technology, Xi’an 710054, China |
| authorships[6].affiliations[1].institution_ids | https://openalex.org/I1327237609 |
| authorships[6].affiliations[1].raw_affiliation_string | Key Laboratory of the Ministry of Education on Mining and Disaster Prevention in Western China, Xi’an 710054, China |
| authorships[6].institutions[0].id | https://openalex.org/I110440473 |
| authorships[6].institutions[0].ror | https://ror.org/https://ror.org/046fkpt18 |
| authorships[6].institutions[0].type | education |
| authorships[6].institutions[0].lineage | https://openalex.org/I110440473 |
| authorships[6].institutions[0].country_code | CN |
| authorships[6].institutions[0].display_name | Xi'an University of Science and Technology |
| authorships[6].institutions[1].id | https://openalex.org/I1327237609 |
| authorships[6].institutions[1].ror | https://ror.org/https://ror.org/01mv9t934 |
| authorships[6].institutions[1].type | funder |
| authorships[6].institutions[1].lineage | https://openalex.org/I1327237609, https://openalex.org/I4210127390 |
| authorships[6].institutions[1].country_code | CN |
| authorships[6].institutions[1].display_name | Ministry of Education of the People's Republic of China |
| authorships[6].author_position | middle |
| authorships[6].raw_author_name | Lu Du |
| authorships[6].is_corresponding | False |
| authorships[6].raw_affiliation_strings | School of Energy Engineering, Xi’an University of Science and Technology, Xi’an 710054, China, Key Laboratory of the Ministry of Education on Mining and Disaster Prevention in Western China, Xi’an 710054, China |
| authorships[7].author.id | https://openalex.org/A2141713627 |
| authorships[7].author.orcid | https://orcid.org/0000-0002-0602-0876 |
| authorships[7].author.display_name | Jinzhang Jia |
| authorships[7].countries | BN, CN |
| authorships[7].affiliations[0].institution_ids | https://openalex.org/I176808543 |
| authorships[7].affiliations[0].raw_affiliation_string | College of Safety Science and Engineering, Liaoning Technical University, Fuxin 123000, China |
| authorships[7].affiliations[1].institution_ids | https://openalex.org/I4210106050 |
| authorships[7].affiliations[1].raw_affiliation_string | Ministry of Education, Key Laboratory of Mine Thermal Power Disaster and Prevention, Fuxin 123000, China |
| authorships[7].institutions[0].id | https://openalex.org/I4210106050 |
| authorships[7].institutions[0].ror | https://ror.org/https://ror.org/00y084206 |
| authorships[7].institutions[0].type | government |
| authorships[7].institutions[0].lineage | https://openalex.org/I4210106050 |
| authorships[7].institutions[0].country_code | BN |
| authorships[7].institutions[0].display_name | Ministry of Education |
| authorships[7].institutions[1].id | https://openalex.org/I176808543 |
| authorships[7].institutions[1].ror | https://ror.org/https://ror.org/01n2bd587 |
| authorships[7].institutions[1].type | education |
| authorships[7].institutions[1].lineage | https://openalex.org/I176808543 |
| authorships[7].institutions[1].country_code | CN |
| authorships[7].institutions[1].display_name | Liaoning Technical University |
| authorships[7].author_position | middle |
| authorships[7].raw_author_name | Jinzhang Jia |
| authorships[7].is_corresponding | False |
| authorships[7].raw_affiliation_strings | College of Safety Science and Engineering, Liaoning Technical University, Fuxin 123000, China, Ministry of Education, Key Laboratory of Mine Thermal Power Disaster and Prevention, Fuxin 123000, China |
| authorships[8].author.id | https://openalex.org/A2080338016 |
| authorships[8].author.orcid | https://orcid.org/0000-0001-5006-3331 |
| authorships[8].author.display_name | Hao Tian |
| authorships[8].countries | BN, CN |
| authorships[8].affiliations[0].institution_ids | https://openalex.org/I176808543 |
| authorships[8].affiliations[0].raw_affiliation_string | College of Safety Science and Engineering, Liaoning Technical University, Fuxin 123000, China |
| authorships[8].affiliations[1].institution_ids | https://openalex.org/I4210106050 |
| authorships[8].affiliations[1].raw_affiliation_string | Ministry of Education, Key Laboratory of Mine Thermal Power Disaster and Prevention, Fuxin 123000, China |
| authorships[8].institutions[0].id | https://openalex.org/I176808543 |
| authorships[8].institutions[0].ror | https://ror.org/https://ror.org/01n2bd587 |
| authorships[8].institutions[0].type | education |
| authorships[8].institutions[0].lineage | https://openalex.org/I176808543 |
| authorships[8].institutions[0].country_code | CN |
| authorships[8].institutions[0].display_name | Liaoning Technical University |
| authorships[8].institutions[1].id | https://openalex.org/I4210106050 |
| authorships[8].institutions[1].ror | https://ror.org/https://ror.org/00y084206 |
| authorships[8].institutions[1].type | government |
| authorships[8].institutions[1].lineage | https://openalex.org/I4210106050 |
| authorships[8].institutions[1].country_code | BN |
| authorships[8].institutions[1].display_name | Ministry of Education |
| authorships[8].author_position | middle |
| authorships[8].raw_author_name | Hao Tian |
| authorships[8].is_corresponding | False |
| authorships[8].raw_affiliation_strings | College of Safety Science and Engineering, Liaoning Technical University, Fuxin 123000, China, Ministry of Education, Key Laboratory of Mine Thermal Power Disaster and Prevention, Fuxin 123000, China |
| authorships[9].author.id | https://openalex.org/A2096927429 |
| authorships[9].author.orcid | https://orcid.org/0000-0001-8547-1060 |
| authorships[9].author.display_name | Xiaoqi Huang |
| authorships[9].countries | BN, CN |
| authorships[9].affiliations[0].institution_ids | https://openalex.org/I176808543 |
| authorships[9].affiliations[0].raw_affiliation_string | College of Safety Science and Engineering, Liaoning Technical University, Fuxin 123000, China |
| authorships[9].affiliations[1].institution_ids | https://openalex.org/I4210106050 |
| authorships[9].affiliations[1].raw_affiliation_string | Ministry of Education, Key Laboratory of Mine Thermal Power Disaster and Prevention, Fuxin 123000, China |
| authorships[9].institutions[0].id | https://openalex.org/I4210106050 |
| authorships[9].institutions[0].ror | https://ror.org/https://ror.org/00y084206 |
| authorships[9].institutions[0].type | government |
| authorships[9].institutions[0].lineage | https://openalex.org/I4210106050 |
| authorships[9].institutions[0].country_code | BN |
| authorships[9].institutions[0].display_name | Ministry of Education |
| authorships[9].institutions[1].id | https://openalex.org/I176808543 |
| authorships[9].institutions[1].ror | https://ror.org/https://ror.org/01n2bd587 |
| authorships[9].institutions[1].type | education |
| authorships[9].institutions[1].lineage | https://openalex.org/I176808543 |
| authorships[9].institutions[1].country_code | CN |
| authorships[9].institutions[1].display_name | Liaoning Technical University |
| authorships[9].author_position | last |
| authorships[9].raw_author_name | Xiaoqi Huang |
| authorships[9].is_corresponding | False |
| authorships[9].raw_affiliation_strings | College of Safety Science and Engineering, Liaoning Technical University, Fuxin 123000, China, Ministry of Education, Key Laboratory of Mine Thermal Power Disaster and Prevention, Fuxin 123000, China |
| has_content.pdf | True |
| has_content.grobid_xml | False |
| is_paratext | False |
| open_access.is_oa | True |
| open_access.oa_url | https://www.mdpi.com/2076-3417/15/23/12540/pdf?version=1764160554 |
| open_access.oa_status | gold |
| open_access.any_repository_has_fulltext | False |
| created_date | 2025-11-27T00:00:00 |
| display_name | Raman-Validated Macromolecular Model of SG Coking Coal: ESP–FMO Mapping Unravels Site-Selective Oxidation in Combustion |
| has_fulltext | False |
| is_retracted | False |
| updated_date | 2025-11-28T02:08:47.144824 |
| primary_topic | |
| cited_by_count | 0 |
| locations_count | 1 |
| best_oa_location.id | doi:10.3390/app152312540 |
| best_oa_location.is_oa | True |
| best_oa_location.source.id | https://openalex.org/S4210205812 |
| best_oa_location.source.issn | 2076-3417 |
| best_oa_location.source.type | journal |
| best_oa_location.source.is_oa | True |
| best_oa_location.source.issn_l | 2076-3417 |
| best_oa_location.source.is_core | True |
| best_oa_location.source.is_in_doaj | True |
| best_oa_location.source.display_name | Applied Sciences |
| best_oa_location.source.host_organization | https://openalex.org/P4310310987 |
| best_oa_location.source.host_organization_name | Multidisciplinary Digital Publishing Institute |
| best_oa_location.source.host_organization_lineage | https://openalex.org/P4310310987 |
| best_oa_location.license | cc-by |
| best_oa_location.pdf_url | https://www.mdpi.com/2076-3417/15/23/12540/pdf?version=1764160554 |
| best_oa_location.version | publishedVersion |
| best_oa_location.raw_type | journal-article |
| best_oa_location.license_id | https://openalex.org/licenses/cc-by |
| best_oa_location.is_accepted | True |
| best_oa_location.is_published | True |
| best_oa_location.raw_source_name | Applied Sciences |
| best_oa_location.landing_page_url | https://doi.org/10.3390/app152312540 |
| primary_location.id | doi:10.3390/app152312540 |
| primary_location.is_oa | True |
| primary_location.source.id | https://openalex.org/S4210205812 |
| primary_location.source.issn | 2076-3417 |
| primary_location.source.type | journal |
| primary_location.source.is_oa | True |
| primary_location.source.issn_l | 2076-3417 |
| primary_location.source.is_core | True |
| primary_location.source.is_in_doaj | True |
| primary_location.source.display_name | Applied Sciences |
| primary_location.source.host_organization | https://openalex.org/P4310310987 |
| primary_location.source.host_organization_name | Multidisciplinary Digital Publishing Institute |
| primary_location.source.host_organization_lineage | https://openalex.org/P4310310987 |
| primary_location.license | cc-by |
| primary_location.pdf_url | https://www.mdpi.com/2076-3417/15/23/12540/pdf?version=1764160554 |
| primary_location.version | publishedVersion |
| primary_location.raw_type | journal-article |
| primary_location.license_id | https://openalex.org/licenses/cc-by |
| primary_location.is_accepted | True |
| primary_location.is_published | True |
| primary_location.raw_source_name | Applied Sciences |
| primary_location.landing_page_url | https://doi.org/10.3390/app152312540 |
| publication_date | 2025-11-26 |
| publication_year | 2025 |
| referenced_works | https://openalex.org/W2083512834, https://openalex.org/W2036244465, https://openalex.org/W3047584946, https://openalex.org/W7093325996, https://openalex.org/W2081960728, https://openalex.org/W2071111942, https://openalex.org/W2038890450, https://openalex.org/W2068307853, https://openalex.org/W2017214317, https://openalex.org/W4410980291, https://openalex.org/W1980637262, https://openalex.org/W4379745234, https://openalex.org/W2066931959, https://openalex.org/W2235679284, https://openalex.org/W2018566947, https://openalex.org/W2087818143, https://openalex.org/W2009425224, https://openalex.org/W2045516722, https://openalex.org/W4385471257, https://openalex.org/W4413890630, https://openalex.org/W2046001773, https://openalex.org/W2165043147, https://openalex.org/W3135829532, https://openalex.org/W4392244634, https://openalex.org/W3016297035, https://openalex.org/W2993024821, https://openalex.org/W1981949051, https://openalex.org/W3140327510, https://openalex.org/W3153853993, https://openalex.org/W2027484919, https://openalex.org/W4309642921, https://openalex.org/W4311768413, https://openalex.org/W4221031754, https://openalex.org/W4309293874, https://openalex.org/W4402494628, https://openalex.org/W4409228918 |
| referenced_works_count | 36 |
| abstract_inverted_index.= | 72, 78 |
| abstract_inverted_index.N | 163 |
| abstract_inverted_index.a | 16, 74, 136, 172, 201 |
| abstract_inverted_index.S) | 169 |
| abstract_inverted_index.SG | 22 |
| abstract_inverted_index.We | 152 |
| abstract_inverted_index.an | 68 |
| abstract_inverted_index.at | 113, 121 |
| abstract_inverted_index.by | 133 |
| abstract_inverted_index.fa | 71 |
| abstract_inverted_index.of | 21, 128, 194 |
| abstract_inverted_index.on | 1, 50 |
| abstract_inverted_index.to | 40, 46 |
| abstract_inverted_index.we | 30, 66 |
| abstract_inverted_index.13C | 8, 99 |
| abstract_inverted_index.C=O | 160 |
| abstract_inverted_index.CO, | 129 |
| abstract_inverted_index.DFT | 210 |
| abstract_inverted_index.NMR | 100 |
| abstract_inverted_index.The | 185 |
| abstract_inverted_index.XBP | 77 |
| abstract_inverted_index.and | 10, 14, 35, 48, 54, 63, 80, 96, 115, 118, 135, 170, 192, 200, 219 |
| abstract_inverted_index.are | 187 |
| abstract_inverted_index.for | 189, 216 |
| abstract_inverted_index.how | 51 |
| abstract_inverted_index.its | 97 |
| abstract_inverted_index.the | 92, 103 |
| abstract_inverted_index.→ | 139, 142, 206, 209, 213 |
| abstract_inverted_index.≈ | 84, 89 |
| abstract_inverted_index.1.45 | 85 |
| abstract_inverted_index.86.7 | 90 |
| abstract_inverted_index.NMR, | 9 |
| abstract_inverted_index.XPS, | 6 |
| abstract_inverted_index.edge | 140 |
| abstract_inverted_index.side | 179 |
| abstract_inverted_index.weak | 130 |
| abstract_inverted_index.with | 87, 147, 166, 176 |
| abstract_inverted_index.(DFT) | 28 |
| abstract_inverted_index.(ESP) | 33 |
| abstract_inverted_index.(FMO) | 39 |
| abstract_inverted_index.Based | 0 |
| abstract_inverted_index.Raman | 11, 81 |
| abstract_inverted_index.Using | 25 |
| abstract_inverted_index.after | 181 |
| abstract_inverted_index.alkyl | 178 |
| abstract_inverted_index.belts | 120 |
| abstract_inverted_index.blend | 217 |
| abstract_inverted_index.coal. | 24 |
| abstract_inverted_index.minor | 167 |
| abstract_inverted_index.model | 20, 93, 207 |
| abstract_inverted_index.probe | 41 |
| abstract_inverted_index.ratio | 76 |
| abstract_inverted_index.steps | 44 |
| abstract_inverted_index.(C–O | 156 |
| abstract_inverted_index.(area) | 86 |
| abstract_inverted_index.0.215, | 79 |
| abstract_inverted_index.ID1/IG | 83 |
| abstract_inverted_index.Studio | 183 |
| abstract_inverted_index.carbon | 55 |
| abstract_inverted_index.chains | 180 |
| abstract_inverted_index.coking | 23 |
| abstract_inverted_index.design | 218 |
| abstract_inverted_index.fields | 34 |
| abstract_inverted_index.govern | 57 |
| abstract_inverted_index.sparse | 177 |
| abstract_inverted_index.sulfur | 149 |
| abstract_inverted_index.theory | 27 |
| abstract_inverted_index.toward | 145 |
| abstract_inverted_index.10.03%; | 161 |
| abstract_inverted_index.24.51%, | 159 |
| abstract_inverted_index.65.46%, | 157 |
| abstract_inverted_index.76.56%, | 73 |
| abstract_inverted_index.FWHM(G) | 88 |
| abstract_inverted_index.O2/CO2, | 134 |
| abstract_inverted_index.O–C=O | 158 |
| abstract_inverted_index.against | 106 |
| abstract_inverted_index.cm−1; | 91 |
| abstract_inverted_index.control | 193 |
| abstract_inverted_index.domains | 117 |
| abstract_inverted_index.focused | 49 |
| abstract_inverted_index.indices | 82 |
| abstract_inverted_index.mapping | 212 |
| abstract_inverted_index.robust. | 151 |
| abstract_inverted_index.surface | 154 |
| abstract_inverted_index.synergy | 109 |
| abstract_inverted_index.CO2/H2O, | 146 |
| abstract_inverted_index.addition | 141 |
| abstract_inverted_index.aromatic | 69 |
| abstract_inverted_index.benzylic | 137 |
| abstract_inverted_index.bridges, | 124 |
| abstract_inverted_index.envelope | 101 |
| abstract_inverted_index.faithful | 18 |
| abstract_inverted_index.findings | 186 |
| abstract_inverted_index.fraction | 70 |
| abstract_inverted_index.frontier | 36 |
| abstract_inverted_index.hotspots | 112, 199 |
| abstract_inverted_index.obtained | 67 |
| abstract_inverted_index.orbitals | 38 |
| abstract_inverted_index.ordering | 56 |
| abstract_inverted_index.oxidized | 168 |
| abstract_inverted_index.relevant | 45 |
| abstract_inverted_index.revealed | 110 |
| abstract_inverted_index.sequence | 144 |
| abstract_inverted_index.spectral | 214 |
| abstract_inverted_index.steering | 132 |
| abstract_inverted_index.targeted | 220 |
| abstract_inverted_index.workflow | 203 |
| abstract_inverted_index.ESP–FMO | 108 |
| abstract_inverted_index.Employing | 60 |
| abstract_inverted_index.Materials | 182 |
| abstract_inverted_index.analyses, | 5 |
| abstract_inverted_index.dominant; | 164 |
| abstract_inverted_index.molecular | 37 |
| abstract_inverted_index.optimized | 15 |
| abstract_inverted_index.oxidation | 43, 127 |
| abstract_inverted_index.parameter | 64 |
| abstract_inverted_index.predicted | 98 |
| abstract_inverted_index.providing | 197 |
| abstract_inverted_index.simulated | 31 |
| abstract_inverted_index.validated | 102 |
| abstract_inverted_index.actionable | 198 |
| abstract_inverted_index.assignment | 105 |
| abstract_inverted_index.carbon-end | 126 |
| abstract_inverted_index.determined | 171 |
| abstract_inverted_index.elementary | 42 |
| abstract_inverted_index.heteroatom | 52 |
| abstract_inverted_index.multi-peak | 61 |
| abstract_inverted_index.oxidation, | 196 |
| abstract_inverted_index.quantified | 153 |
| abstract_inverted_index.reactivity | 211 |
| abstract_inverted_index.speciation | 53 |
| abstract_inverted_index.structural | 104 |
| abstract_inverted_index.synthesis, | 65 |
| abstract_inverted_index.thiophenic | 116, 148 |
| abstract_inverted_index.coking-coal | 195 |
| abstract_inverted_index.combustion, | 47 |
| abstract_inverted_index.composition | 94 |
| abstract_inverted_index.constraints | 205 |
| abstract_inverted_index.constructed | 13 |
| abstract_inverted_index.experiment. | 107 |
| abstract_inverted_index.mechanistic | 190 |
| abstract_inverted_index.reactivity. | 59 |
| abstract_inverted_index.significant | 188 |
| abstract_inverted_index.solid-state | 7 |
| abstract_inverted_index.strategies. | 222 |
| abstract_inverted_index.(multi-probe | 204 |
| abstract_inverted_index.H-terminated | 122 |
| abstract_inverted_index.architecture | 175 |
| abstract_inverted_index.experimental | 3 |
| abstract_inverted_index.reproducible | 202 |
| abstract_inverted_index.thiophenic-S | 165 |
| abstract_inverted_index.H-abstraction | 138 |
| abstract_inverted_index.calculations, | 29 |
| abstract_inverted_index.comparatively | 150 |
| abstract_inverted_index.comprehensive | 2 |
| abstract_inverted_index.deconvolution | 62 |
| abstract_inverted_index.electron-poor | 119 |
| abstract_inverted_index.electron-rich | 111 |
| abstract_inverted_index.electrostatic | 131 |
| abstract_inverted_index.optimization. | 184 |
| abstract_inverted_index.rationalizing | 125 |
| abstract_inverted_index.understanding | 191 |
| abstract_inverted_index.C190H144N2O21S | 95 |
| abstract_inverted_index.macromolecular | 19 |
| abstract_inverted_index.site-selective | 58 |
| abstract_inverted_index.compositionally | 17 |
| abstract_inverted_index.edges/aliphatic | 123 |
| abstract_inverted_index.functionalities | 155 |
| abstract_inverted_index.back-validation) | 215 |
| abstract_inverted_index.spectroscopy—we | 12 |
| abstract_inverted_index.density-functional | 26 |
| abstract_inverted_index.pyrrolic/pyridinic | 162 |
| abstract_inverted_index.oxidation-inhibition | 221 |
| abstract_inverted_index.stacked-polyaromatic | 174 |
| abstract_inverted_index.building/optimization | 208 |
| abstract_inverted_index.naphthalene-dominant, | 173 |
| abstract_inverted_index.bridgehead-to-periphery | 75 |
| abstract_inverted_index.electrostatic-potential | 32 |
| abstract_inverted_index.phenolic/ether/carboxyl | 114 |
| abstract_inverted_index.O-insertion/charge-transfer | 143 |
| abstract_inverted_index.datasets—proximate/ultimate | 4 |
| cited_by_percentile_year | |
| countries_distinct_count | 2 |
| institutions_distinct_count | 10 |
| citation_normalized_percentile |