General analytical solutions of multispecies advective-dispersive solute transport equations coupled with a complex reaction network
•General exact analytical solutions for chlorinated solute transport with a complex dechlorination reaction network are developed.•Each species equipped with distinct retardation factor.•Different inlet source and exit boundary conditions markedly affected plume migration.•Multiple branching isomers...
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| Published in | Journal of hydrology (Amsterdam) Vol. 615; p. 128633 |
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| Main Authors | , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Elsevier B.V
01.12.2022
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| Subjects | |
| Online Access | Get full text |
| ISSN | 0022-1694 1879-2707 |
| DOI | 10.1016/j.jhydrol.2022.128633 |
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| Abstract | •General exact analytical solutions for chlorinated solute transport with a complex dechlorination reaction network are developed.•Each species equipped with distinct retardation factor.•Different inlet source and exit boundary conditions markedly affected plume migration.•Multiple branching isomers reactions can correct the over- and under-estimation of DCE and VC concentrations respectively by using a straight chain reaction on solute transport.
Stepwise reductive dechlorination of tetrachloroethene (PCE) to trichloroethene (TCE), three dichloroethylene (DCE) isomers (1,1-DCE, cis −1,2- DCE, and trans −1,2- DCE), vinyl chloride (VC), and ethane (ETH) may proceed under anaerobic conditions. However, most multispecies transport models for describing the plume migration of a chemical mixture comprising the original chlorinated solvent and its dechlorinated byproducts in the literature are often simplified to a sequential first-order reaction network which cannot account for the divergent reactions from TCE to the three DCE isomers and convergent reactions from the three DCE isomers to VC. In this study, general analytical solutions to multispecies transport equations with a complex reaction network were derived for a combination of semi-infinite and finite systems. The developed analytical solutions were robustly verified against a semi-analytical solution that can consider the same complex reaction network. The verification results indicated that the derived analytical solutions were accurate and robust. The general solutions derived in the present study were also used to investigate the effects of the outlet boundary conditions on solute transport involving a complex reaction network. The results showed that the analytical solution derived for infinite outlet BCs predicted lower concentrations of contaminants near the outlet boundary than those for finite outlet BCs. Moreover, a straight decay chain model may over- or under- estimate the DCE and VC concentrations compared to the multiple branching isomer reaction model. The developed analytical solutions with a complex reaction network provide more realistic and efficient tools for assessing the movement of chlorinated solvents and their degradation-related byproducts in soil–water systems. |
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| AbstractList | •General exact analytical solutions for chlorinated solute transport with a complex dechlorination reaction network are developed.•Each species equipped with distinct retardation factor.•Different inlet source and exit boundary conditions markedly affected plume migration.•Multiple branching isomers reactions can correct the over- and under-estimation of DCE and VC concentrations respectively by using a straight chain reaction on solute transport.
Stepwise reductive dechlorination of tetrachloroethene (PCE) to trichloroethene (TCE), three dichloroethylene (DCE) isomers (1,1-DCE, cis −1,2- DCE, and trans −1,2- DCE), vinyl chloride (VC), and ethane (ETH) may proceed under anaerobic conditions. However, most multispecies transport models for describing the plume migration of a chemical mixture comprising the original chlorinated solvent and its dechlorinated byproducts in the literature are often simplified to a sequential first-order reaction network which cannot account for the divergent reactions from TCE to the three DCE isomers and convergent reactions from the three DCE isomers to VC. In this study, general analytical solutions to multispecies transport equations with a complex reaction network were derived for a combination of semi-infinite and finite systems. The developed analytical solutions were robustly verified against a semi-analytical solution that can consider the same complex reaction network. The verification results indicated that the derived analytical solutions were accurate and robust. The general solutions derived in the present study were also used to investigate the effects of the outlet boundary conditions on solute transport involving a complex reaction network. The results showed that the analytical solution derived for infinite outlet BCs predicted lower concentrations of contaminants near the outlet boundary than those for finite outlet BCs. Moreover, a straight decay chain model may over- or under- estimate the DCE and VC concentrations compared to the multiple branching isomer reaction model. The developed analytical solutions with a complex reaction network provide more realistic and efficient tools for assessing the movement of chlorinated solvents and their degradation-related byproducts in soil–water systems. Stepwise reductive dechlorination of tetrachloroethene (PCE) to trichloroethene (TCE), three dichloroethylene (DCE) isomers (1,1-DCE, cis -1,2- DCE, and trans -1,2- DCE), vinyl chloride (VC), and ethane (ETH) may proceed under anaerobic conditions. However, most multispecies transport models for describing the plume migration of a chemical mixture comprising the original chlorinated solvent and its dechlorinated byproducts in the literature are often simplified to a sequential first-order reaction network which cannot account for the divergent reactions from TCE to the three DCE isomers and convergent reactions from the three DCE isomers to VC. In this study, general analytical solutions to multispecies transport equations with a complex reaction network were derived for a combination of semi-infinite and finite systems. The developed analytical solutions were robustly verified against a semi-analytical solution that can consider the same complex reaction network. The verification results indicated that the derived analytical solutions were accurate and robust. The general solutions derived in the present study were also used to investigate the effects of the outlet boundary conditions on solute transport involving a complex reaction network. The results showed that the analytical solution derived for infinite outlet BCs predicted lower concentrations of contaminants near the outlet boundary than those for finite outlet BCs. Moreover, a straight decay chain model may over- or under- estimate the DCE and VC concentrations compared to the multiple branching isomer reaction model. The developed analytical solutions with a complex reaction network provide more realistic and efficient tools for assessing the movement of chlorinated solvents and their degradation-related byproducts in soil-water systems. |
| ArticleNumber | 128633 |
| Author | Liu, Chen-Wuing Liang, Ching-Ping Chang, Cheng-Hung Chen, Jui-Sheng Liao, Zhong-Yi Suk, Heejun |
| Author_xml | – sequence: 1 givenname: Zhong-Yi surname: Liao fullname: Liao, Zhong-Yi organization: Graduate Institute of Applied Geology, National Central University, Taoyuan City 320317, Taiwan – sequence: 2 givenname: Heejun surname: Suk fullname: Suk, Heejun organization: Korea Institute of Geoscience and Mineral Resources, Daejeon 34132, Republic of Korea – sequence: 3 givenname: Cheng-Hung surname: Chang fullname: Chang, Cheng-Hung organization: Graduate Institute of Applied Geology, National Central University, Taoyuan City 320317, Taiwan – sequence: 4 givenname: Ching-Ping surname: Liang fullname: Liang, Ching-Ping organization: Department of Nursing, Fooyin University, Kaohsiung 83101, Taiwan – sequence: 5 givenname: Chen-Wuing surname: Liu fullname: Liu, Chen-Wuing organization: Department of Bioenvironmental Systems Engineering, National Taiwan University, Taipei 10617, Taiwan – sequence: 6 givenname: Jui-Sheng surname: Chen fullname: Chen, Jui-Sheng email: jschen@geo.ncu.edu.tw organization: Graduate Institute of Applied Geology, National Central University, Taoyuan City 320317, Taiwan |
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| Cites_doi | 10.1007/s11242-009-9368-3 10.1016/S0169-7722(00)00195-9 10.1016/j.jhydrol.2011.06.002 10.1002/wrcr.20230 10.1016/j.jhydrol.2019.124164 10.5194/hess-20-733-2016 10.1016/j.advwatres.2021.104018 10.1016/j.advwatres.2016.06.004 10.1016/0022-1694(93)90236-3 10.1016/j.ijheatmasstransfer.2009.02.002 10.1016/j.jconhyd.2012.10.001 10.4141/cjss71-047 10.1016/S0169-7722(01)00136-X 10.1016/j.jhydrol.2010.06.030 10.1023/A:1021989618661 10.1016/j.jhydrol.2011.12.001 10.1016/j.jconhyd.2012.04.002 10.1016/j.cageo.2018.11.013 10.1029/WR025i006p01125 10.1016/j.advwatres.2007.08.001 10.1023/B:TIPM.0000013327.32136.52 10.1029/1998WR900003 10.1016/j.advwatres.2007.08.002 10.1016/0098-3004(85)90003-2 10.1016/j.cej.2013.01.095 10.1029/2008WR007479 10.1016/j.jconhyd.2015.03.001 |
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| SubjectTerms | Analytical solutions Complex reaction network dechlorination ethane Finite system isomers Multispecies Semi-infinite system soil water solutes solvents tetrachloroethylene vinyl chloride |
| Title | General analytical solutions of multispecies advective-dispersive solute transport equations coupled with a complex reaction network |
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