Reactive molecular dynamics simulations of soot formation in acetylene combustion with hydrogen addition
Soot emission from combustion devices not only reduces energy efficiency but also poses a serious risk to global warming and human health. The reactive molecular dynamics simulation is used to study the soot formation process of acetylene as the initial fuel and oxygen as the oxidant, and the chemic...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2021-11-01
|
| Series: | Energy Reports |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352484721009562 |
| _version_ | 1830193721392496640 |
|---|---|
| author | Yang Wang Mingyan Gu Ling Cao |
| author_facet | Yang Wang Mingyan Gu Ling Cao |
| author_sort | Yang Wang |
| collection | DOAJ |
| description | Soot emission from combustion devices not only reduces energy efficiency but also poses a serious risk to global warming and human health. The reactive molecular dynamics simulation is used to study the soot formation process of acetylene as the initial fuel and oxygen as the oxidant, and the chemical effect of hydrogen addition on the soot formation of acetylene combustion is deeply analyzed in this paper. The study found that: in addition to the hydrogen abstraction acetylene addition mechanism, it is also an important path that the long carbon chain aliphatic hydrocarbon with branched chain form polycyclic aromatic hydrocarbons by condensation after continuous dehydrogenation; the chemical effect of hydrogen addition linearly reduces the number of carbon in soot particles, the bond angle energy and torsion angle energy of soot, resulting in a smaller soot particle size and a sparse soot morphology. The shape of the soot gradually changes from a dense spindle-shaped structure to a sparse planar structure; the main chemical effect of hydrogen doping inhibits the dehydrogenation reaction of aliphatic hydrocarbons and aromatic hydrocarbons mainly through H + CaHb↔CaHb−1+ H2, thereby inhibiting the formation of polycyclic aromatic hydrocarbons and soot nucleation, ultimately leading to a reduction in soot production. |
| first_indexed | 2024-12-18T00:17:52Z |
| format | Article |
| id | doaj.art-88345435bbc6409a826381322becec1b |
| institution | Directory Open Access Journal |
| issn | 2352-4847 |
| language | English |
| last_indexed | 2024-12-18T00:17:52Z |
| publishDate | 2021-11-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Energy Reports |
| spelling | doaj.art-88345435bbc6409a826381322becec1b2022-12-21T21:27:26ZengElsevierEnergy Reports2352-48472021-11-01711981213Reactive molecular dynamics simulations of soot formation in acetylene combustion with hydrogen additionYang Wang0Mingyan Gu1Ling Cao2School of Metallurgical Engineering, Anhui University of Technology, Ma’anshan, Anhui 243032, China; School of Energy and Environment, Anhui University of Technology, Ma’anshan, Anhui 243002, ChinaSchool of Energy and Environment, Anhui University of Technology, Ma’anshan, Anhui 243002, China; Corresponding author.School of Energy and Environment, Anhui University of Technology, Ma’anshan, Anhui 243002, ChinaSoot emission from combustion devices not only reduces energy efficiency but also poses a serious risk to global warming and human health. The reactive molecular dynamics simulation is used to study the soot formation process of acetylene as the initial fuel and oxygen as the oxidant, and the chemical effect of hydrogen addition on the soot formation of acetylene combustion is deeply analyzed in this paper. The study found that: in addition to the hydrogen abstraction acetylene addition mechanism, it is also an important path that the long carbon chain aliphatic hydrocarbon with branched chain form polycyclic aromatic hydrocarbons by condensation after continuous dehydrogenation; the chemical effect of hydrogen addition linearly reduces the number of carbon in soot particles, the bond angle energy and torsion angle energy of soot, resulting in a smaller soot particle size and a sparse soot morphology. The shape of the soot gradually changes from a dense spindle-shaped structure to a sparse planar structure; the main chemical effect of hydrogen doping inhibits the dehydrogenation reaction of aliphatic hydrocarbons and aromatic hydrocarbons mainly through H + CaHb↔CaHb−1+ H2, thereby inhibiting the formation of polycyclic aromatic hydrocarbons and soot nucleation, ultimately leading to a reduction in soot production.http://www.sciencedirect.com/science/article/pii/S2352484721009562Soot formationHydrogen additionChemical effectAcetylene combustionReaxFF MD |
| spellingShingle | Yang Wang Mingyan Gu Ling Cao Reactive molecular dynamics simulations of soot formation in acetylene combustion with hydrogen addition Energy Reports Soot formation Hydrogen addition Chemical effect Acetylene combustion ReaxFF MD |
| title | Reactive molecular dynamics simulations of soot formation in acetylene combustion with hydrogen addition |
| title_full | Reactive molecular dynamics simulations of soot formation in acetylene combustion with hydrogen addition |
| title_fullStr | Reactive molecular dynamics simulations of soot formation in acetylene combustion with hydrogen addition |
| title_full_unstemmed | Reactive molecular dynamics simulations of soot formation in acetylene combustion with hydrogen addition |
| title_short | Reactive molecular dynamics simulations of soot formation in acetylene combustion with hydrogen addition |
| title_sort | reactive molecular dynamics simulations of soot formation in acetylene combustion with hydrogen addition |
| topic | Soot formation Hydrogen addition Chemical effect Acetylene combustion ReaxFF MD |
| url | http://www.sciencedirect.com/science/article/pii/S2352484721009562 |
| work_keys_str_mv | AT yangwang reactivemoleculardynamicssimulationsofsootformationinacetylenecombustionwithhydrogenaddition AT mingyangu reactivemoleculardynamicssimulationsofsootformationinacetylenecombustionwithhydrogenaddition AT lingcao reactivemoleculardynamicssimulationsofsootformationinacetylenecombustionwithhydrogenaddition |