{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,10]],"date-time":"2026-09-10T04:45:29Z","timestamp":1789015529613,"version":"build-2803163510"},"reference-count":51,"publisher":"MDPI AG","issue":"24","license":[{"start":{"date-parts":[[2023,12,17]],"date-time":"2023-12-17T00:00:00Z","timestamp":1702771200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["52376008"],"award-info":[{"award-number":["52376008"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["2308085QE168"],"award-info":[{"award-number":["2308085QE168"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["GXXT-2019-027"],"award-info":[{"award-number":["GXXT-2019-027"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["2023B718"],"award-info":[{"award-number":["2023B718"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003995","name":"Natural Science Foundation of Anhui Province","doi-asserted-by":"publisher","award":["52376008"],"award-info":[{"award-number":["52376008"]}],"id":[{"id":"10.13039\/501100003995","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003995","name":"Natural Science Foundation of Anhui Province","doi-asserted-by":"publisher","award":["2308085QE168"],"award-info":[{"award-number":["2308085QE168"]}],"id":[{"id":"10.13039\/501100003995","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003995","name":"Natural Science Foundation of Anhui Province","doi-asserted-by":"publisher","award":["GXXT-2019-027"],"award-info":[{"award-number":["GXXT-2019-027"]}],"id":[{"id":"10.13039\/501100003995","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003995","name":"Natural Science Foundation of Anhui Province","doi-asserted-by":"publisher","award":["2023B718"],"award-info":[{"award-number":["2023B718"]}],"id":[{"id":"10.13039\/501100003995","id-type":"DOI","asserted-by":"publisher"}]},{"name":"University Synergy Innovation Program of Anhui Province","award":["52376008"],"award-info":[{"award-number":["52376008"]}]},{"name":"University Synergy Innovation Program of Anhui Province","award":["2308085QE168"],"award-info":[{"award-number":["2308085QE168"]}]},{"name":"University Synergy Innovation Program of Anhui Province","award":["GXXT-2019-027"],"award-info":[{"award-number":["GXXT-2019-027"]}]},{"name":"University Synergy Innovation Program of Anhui Province","award":["2023B718"],"award-info":[{"award-number":["2023B718"]}]},{"name":"Funding for Postdoctoral Researchers\u2019 ScientificResearch Activities in Anhui Province","award":["52376008"],"award-info":[{"award-number":["52376008"]}]},{"name":"Funding for Postdoctoral Researchers\u2019 ScientificResearch Activities in Anhui Province","award":["2308085QE168"],"award-info":[{"award-number":["2308085QE168"]}]},{"name":"Funding for Postdoctoral Researchers\u2019 ScientificResearch Activities in Anhui Province","award":["GXXT-2019-027"],"award-info":[{"award-number":["GXXT-2019-027"]}]},{"name":"Funding for Postdoctoral Researchers\u2019 ScientificResearch Activities in Anhui Province","award":["2023B718"],"award-info":[{"award-number":["2023B718"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Hydrogen, ammonia, and methanol are typical carbon-neutral fuels. Combustion characteristics and pollutant formation problems can be significantly improved by their blending. In this paper, reactive molecular dynamics were used to investigate the pollutant formation characteristics of hydrogen\/ammonia\/methanol blended fuel combustion and to analyze the mechanisms of CO, CO2, and NOX formation at different temperatures and blending ratios. It was found that heating can significantly increase blending and combustion efficiency, leading to more active oxidizing groups and thus inhibiting N2 production. Blended combustion pollutant formation was affected by coupling effects. NH3 depressed the rate of CO production when CH4O was greater than 30%, but the amount of CO and CO2 was mainly determined by CH4O. This is because CH4O provides more OH, H, and carbon atoms for CO and CO2 to collide efficiently. CH4O facilitates the combustion of NH3 by simplifying the reaction pathway, making it easier to form NOX.<\/jats:p>","DOI":"10.3390\/molecules28248140","type":"journal-article","created":{"date-parts":[[2023,12,18]],"date-time":"2023-12-18T11:28:07Z","timestamp":1702898887000},"page":"8140","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Reactive Molecular Dynamics Study of Pollutant Formation Mechanism in Hydrogen\/Ammonia\/Methanol Ternary Carbon-Neutral Fuel Blend Combustion"],"prefix":"10.3390","volume":"28","author":[{"given":"Jingyun","family":"Sun","sequence":"first","affiliation":[{"name":"School of Energy and Environment, Anhui University of Technology, Ma\u2019anshan 243002, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Qianqian","family":"Liu","sequence":"additional","affiliation":[{"name":"School of Energy and Environment, Anhui University of Technology, Ma\u2019anshan 243002, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yang","family":"Wang","sequence":"additional","affiliation":[{"name":"School of Energy and Environment, Anhui University of Technology, Ma\u2019anshan 243002, China"},{"name":"School of Materials Science and Engineering, Anhui University of Technology, Ma\u2019anshan 243032, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mingyan","family":"Gu","sequence":"additional","affiliation":[{"name":"School of Energy and Environment, Anhui University of Technology, Ma\u2019anshan 243002, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiangyong","family":"Huang","sequence":"additional","affiliation":[{"name":"School of Energy and Environment, Anhui University of Technology, Ma\u2019anshan 243002, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2023,12,17]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"116980","DOI":"10.1016\/j.enconman.2023.116980","article-title":"Numerical analysis for optimizing combustion strategy in an ammonia-diesel dual-fuel engine","volume":"284","author":"Jisoo","year":"2023","journal-title":"Energy Convers. 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