{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,30]],"date-time":"2026-05-30T04:51:49Z","timestamp":1780116709459,"version":"3.54.0"},"reference-count":30,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2025,9,1]],"date-time":"2025-09-01T00:00:00Z","timestamp":1756684800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2025,9,1]],"date-time":"2025-09-01T00:00:00Z","timestamp":1756684800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2025,9,1]],"date-time":"2025-09-01T00:00:00Z","timestamp":1756684800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2025,9,1]],"date-time":"2025-09-01T00:00:00Z","timestamp":1756684800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2025,9,1]],"date-time":"2025-09-01T00:00:00Z","timestamp":1756684800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2025,9,1]],"date-time":"2025-09-01T00:00:00Z","timestamp":1756684800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2025,9,1]],"date-time":"2025-09-01T00:00:00Z","timestamp":1756684800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/100007847","name":"Jilin Provincial Natural Science Foundation","doi-asserted-by":"publisher","award":["YDZJ202201ZYTS394"],"award-info":[{"award-number":["YDZJ202201ZYTS394"]}],"id":[{"id":"10.13039\/100007847","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Journal of Environmental Management"],"published-print":{"date-parts":[[2025,9]]},"DOI":"10.1016\/j.jenvman.2025.126635","type":"journal-article","created":{"date-parts":[[2025,7,20]],"date-time":"2025-07-20T00:49:24Z","timestamp":1752972564000},"page":"126635","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":2,"special_numbering":"C","title":["Study on the combustion characteristics of NH3 and hydrochar mixture using ReaxFF MD: Oxygen equivalence ratio, ammonia co-combustion ratio, and combustion environment"],"prefix":"10.1016","volume":"391","author":[{"given":"Shuai","family":"Guo","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Guoliang","family":"Qi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1719-074X","authenticated-orcid":false,"given":"Deng","family":"Zhao","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Long","family":"Gao","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hongwei","family":"Qu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xingcan","family":"Li","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Dean","family":"Song","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.jenvman.2025.126635_bib1","doi-asserted-by":"crossref","first-page":"259","DOI":"10.1016\/j.wasman.2019.09.021","article-title":"Hydrothermal carbonization of various lignocellulosics: fuel characteristics of hydrochars and surface characteristics of activated hydrochars","volume":"100","author":"Ba\u015fak\u00e7\u0131lardan Kabakc\u0131","year":"2019","journal-title":"Waste Manage"},{"key":"10.1016\/j.jenvman.2025.126635_bib2","doi-asserted-by":"crossref","first-page":"9458","DOI":"10.1103\/PhysRevB.42.9458","article-title":"Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films","volume":"42","author":"Brenner","year":"1990","journal-title":"Phys. Rev. B"},{"issue":"81","key":"10.1016\/j.jenvman.2025.126635_bib3","doi-asserted-by":"crossref","first-page":"3684","DOI":"10.1063\/1.448118","article-title":"Molecular dynamics with coupling to an external bath","volume":"8","author":"Berendsen","year":"1984","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.jenvman.2025.126635_bib4","doi-asserted-by":"crossref","DOI":"10.1016\/j.fuproc.2023.107953","article-title":"Influences of ammonia co-firing on the NO generation characteristics of pulverized coal during different combustion stages","volume":"252","author":"Chen","year":"2023","journal-title":"Fuel Process. Technol."},{"key":"10.1016\/j.jenvman.2025.126635_bib5","doi-asserted-by":"crossref","first-page":"79","DOI":"10.1016\/j.jaap.2014.07.011","article-title":"Pyrolysis of a large-scale molecular model for Illinois no. 6 coal using the ReaxFF reactive force field","volume":"109","author":"Castro-Marcano","year":"2014","journal-title":"J. Anal. Appl. Pyrolysis"},{"key":"10.1016\/j.jenvman.2025.126635_bib6","doi-asserted-by":"crossref","DOI":"10.1016\/j.fuel.2021.121177","article-title":"Investigation of recycled phenol effects on supercritical water gasification of coal using ReaxFF MD simulation","volume":"303","author":"Feng","year":"2021","journal-title":"Fuel"},{"key":"10.1016\/j.jenvman.2025.126635_bib7","doi-asserted-by":"crossref","DOI":"10.1016\/j.jclepro.2024.142252","article-title":"Investigation of the hydrothermal carbonization process of furan compounds derived from cellulose using molecular dynamics","volume":"453","author":"Guo","year":"2024","journal-title":"J. Clean. Prod."},{"key":"10.1016\/j.jenvman.2025.126635_bib8","doi-asserted-by":"crossref","first-page":"980","DOI":"10.1016\/j.psep.2024.05.038","article-title":"The effect of temperature on the co-combustion of hydrochar and NH3 using the ReaxFF method","volume":"187","author":"Guo","year":"2024","journal-title":"Process Saf Environ"},{"issue":"38","key":"10.1016\/j.jenvman.2025.126635_bib9","doi-asserted-by":"crossref","first-page":"4131","DOI":"10.1016\/j.proci.2020.06.358","article-title":"Effect of fuel ratio of coal on the turbulent flame speed of ammonia\/coal particle cloud co-combustion at atmospheric pressure","volume":"3","author":"Hadi","year":"2021","journal-title":"Proc. Combust. Inst."},{"key":"10.1016\/j.jenvman.2025.126635_bib10","doi-asserted-by":"crossref","first-page":"85","DOI":"10.1016\/j.fuel.2014.01.070","article-title":"The intrinsic mechanism of methane oxidation under explosion condition: a combined ReaxFF and DFT study","volume":"124","author":"He","year":"2014","journal-title":"Fuel"},{"issue":"37","key":"10.1016\/j.jenvman.2025.126635_bib11","doi-asserted-by":"crossref","first-page":"3071","DOI":"10.1021\/acs.energyfuels.2c03768","article-title":"Insight into the competitive and synergistic effects during Coal\/NH3 cofiring via reactive molecular dynamics simulations","volume":"4","author":"Hong","year":"2023","journal-title":"Energy Fuels"},{"key":"10.1016\/j.jenvman.2025.126635_bib12","doi-asserted-by":"crossref","DOI":"10.1002\/jcc.23246","article-title":"Parameterization of a reactive force field using a monte carlo algorithm","volume":"34","author":"Iype","year":"2013","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.jenvman.2025.126635_bib13","doi-asserted-by":"crossref","DOI":"10.1016\/j.fuel.2021.121616","article-title":"Pyrolysis of bio-derived dioxolane fuels: a ReaxFF molecular dynamics study","volume":"306","author":"Kwon","year":"2021","journal-title":"Fuel"},{"issue":"123","key":"10.1016\/j.jenvman.2025.126635_bib14","doi-asserted-by":"crossref","first-page":"5357","DOI":"10.1021\/acs.jpcb.9b04298","article-title":"Atomistic scale analysis of the carbonization process for C\/H\/O\/N-Based polymers with the ReaxFF reactive force field","volume":"25","author":"Kowalik","year":"2019","journal-title":"J. Phys. Chem. B"},{"key":"10.1016\/j.jenvman.2025.126635_bib15","doi-asserted-by":"crossref","DOI":"10.1016\/j.fuel.2024.131043","article-title":"Experimental study and molecular dynamics simulation on co-combustion of pulverized coal and NH3 at O2\/N2 and O2\/CO2 atmospheres","volume":"364","author":"Lei","year":"2024","journal-title":"Fuel"},{"key":"10.1016\/j.jenvman.2025.126635_bib16","doi-asserted-by":"crossref","DOI":"10.1016\/j.fuel.2021.121205","article-title":"Initiation mechanisms and kinetics of the combustion of cyclopentane and cyclopentene from ReaxFF molecular dynamics","volume":"303","author":"Lindgren","year":"2021","journal-title":"Fuel"},{"key":"10.1016\/j.jenvman.2025.126635_bib17","doi-asserted-by":"crossref","first-page":"3358","DOI":"10.1021\/j100161a070","article-title":"Charge equilibration for molecular dynamics simulations","volume":"95","author":"Rapp\u00e9","year":"1991","journal-title":"J. Phys. Chem."},{"key":"10.1016\/j.jenvman.2025.126635_bib18","doi-asserted-by":"crossref","first-page":"3217","DOI":"10.1016\/j.proci.2022.07.032","article-title":"Experimental study on co-firing characteristics of ammonia with pulverized coal in a staged combustion drop tube furnace","volume":"39","author":"Tan","year":"2023","journal-title":"Proc. Combust. Inst."},{"key":"10.1016\/j.jenvman.2025.126635_bib19","doi-asserted-by":"crossref","DOI":"10.1016\/j.apenergy.2020.115580","article-title":"Experimental investigation of ammonia combustion in a bench scale 1.2 MW-thermal pulverised coal firing furnace","volume":"277","author":"Tamura","year":"2020","journal-title":"Appl. Energy"},{"issue":"41","key":"10.1016\/j.jenvman.2025.126635_bib20","doi-asserted-by":"crossref","first-page":"6830","DOI":"10.1103\/PhysRevA.41.6830","article-title":"Shear flow near solids: epitaxial order and flow boundary conditions","volume":"12","author":"Thompson","year":"1990","journal-title":"Phys Rev A"},{"key":"10.1016\/j.jenvman.2025.126635_bib21","doi-asserted-by":"crossref","first-page":"63","DOI":"10.1016\/j.pecs.2018.07.001","article-title":"Ammonia for power","volume":"69","author":"Valera-Medina","year":"2018","journal-title":"Prog Energ Combust"},{"issue":"105","key":"10.1016\/j.jenvman.2025.126635_bib22","doi-asserted-by":"crossref","first-page":"9396","DOI":"10.1021\/jp004368u","article-title":"ReaxFF: a reactive force field for hydrocarbons","volume":"41","author":"Van Duin","year":"2001","journal-title":"J. Phys. Chem. A"},{"key":"10.1016\/j.jenvman.2025.126635_bib23","doi-asserted-by":"crossref","DOI":"10.1016\/j.combustflame.2023.112651","article-title":"Role of ammonia addition on polycyclic aromatic hydrocarbon growth: a ReaxFF molecular dynamics study","volume":"250","author":"Xu","year":"2023","journal-title":"Combust. Flame"},{"issue":"38","key":"10.1016\/j.jenvman.2025.126635_bib24","doi-asserted-by":"crossref","first-page":"4043","DOI":"10.1016\/j.proci.2020.06.102","article-title":"Effect of ammonia\/oxygen\/nitrogen equivalence ratio on spherical turbulent flame propagation of pulverized coal\/ammonia co-combustion","volume":"3","author":"Xia","year":"2021","journal-title":"Proc. Combust. Inst."},{"key":"10.1016\/j.jenvman.2025.126635_bib25","doi-asserted-by":"crossref","DOI":"10.1016\/j.combustflame.2021.111699","article-title":"Effects of radiation reabsorption on laminar NH3\/H2\/air flames","volume":"235","author":"Zheng","year":"2022","journal-title":"Combust. Flame"},{"key":"10.1016\/j.jenvman.2025.126635_bib26","doi-asserted-by":"crossref","DOI":"10.1016\/j.combustflame.2023.112832","article-title":"On the roles of humidification and radiation during the ignition of ammonia-hydrogen-air mixtures","volume":"254","author":"Zheng","year":"2023","journal-title":"Combust. Flame"},{"key":"10.1016\/j.jenvman.2025.126635_bib27","doi-asserted-by":"crossref","DOI":"10.1016\/j.fuel.2023.130601","article-title":"Influence mechanism of K on cellulose pyrolysis by stepwise isothermal method in-situ DRIFTS method","volume":"360","author":"Zhao","year":"2024","journal-title":"Fuel"},{"issue":"41","key":"10.1016\/j.jenvman.2025.126635_bib28","doi-asserted-by":"crossref","first-page":"13390","DOI":"10.1016\/j.ijhydene.2016.05.158","article-title":"ReaxFF MDSs-based studies on gasification of glucose in supercritical water under microwave heating","volume":"31","author":"Zhang","year":"2016","journal-title":"Int. J. Hydrogen Energy"},{"issue":"35","key":"10.1016\/j.jenvman.2025.126635_bib29","doi-asserted-by":"crossref","first-page":"10918","DOI":"10.1021\/acs.energyfuels.1c01016","article-title":"Chemical effect of CH4 on NH3Combustion in an O2\/N2 environment via ReaxFF","volume":"13","author":"Zhang","year":"2021","journal-title":"Energy Fuels"},{"key":"10.1016\/j.jenvman.2025.126635_bib30","doi-asserted-by":"crossref","first-page":"130","DOI":"10.1016\/j.fuel.2016.03.008","article-title":"Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF molecular dynamics","volume":"177","author":"Zheng","year":"2016","journal-title":"Fuel"}],"container-title":["Journal of Environmental Management"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0301479725026118?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0301479725026118?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,3,5]],"date-time":"2026-03-05T22:45:19Z","timestamp":1772750719000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0301479725026118"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,9]]},"references-count":30,"alternative-id":["S0301479725026118"],"URL":"https:\/\/doi.org\/10.1016\/j.jenvman.2025.126635","relation":{},"ISSN":["0301-4797"],"issn-type":[{"value":"0301-4797","type":"print"}],"subject":[],"published":{"date-parts":[[2025,9]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Study on the combustion characteristics of NH3 and hydrochar mixture using ReaxFF MD: Oxygen equivalence ratio, ammonia co-combustion ratio, and combustion environment","name":"articletitle","label":"Article Title"},{"value":"Journal of Environmental Management","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.jenvman.2025.126635","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2025 Elsevier Ltd. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"126635"}}