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dc.contributor.authorBates, Michael L
dc.contributor.authorBigot, Marie
dc.contributor.authorCropp, Roger A
dc.contributor.authorEngwirda, Darren
dc.contributor.authorFriedman, Carey L
dc.contributor.authorHawker, Darryl W
dc.date.accessioned2018-07-16T05:50:34Z
dc.date.available2018-07-16T05:50:34Z
dc.date.issued2016
dc.identifier.issn0730-7268
dc.identifier.doi10.1002/etc.3403
dc.identifier.urihttp://hdl.handle.net/10072/142862
dc.description.abstractMultimedia models based on chemical fugacity, solved numerically, play an important role in investigating and quantifying the environmental fate of chemicals such as persistent organic pollutants. These models have been used extensively in studying the local and global distribution of chemicals in the environment. The present study describes potential sources of error that may arise from the formulation and numerical solution of environmental fugacity models. The authors derive a general fugacity equation for the rate of change of mass in an arbitrary volume (e.g., an environmental phase). Deriving this general equation makes clear several assumptions that are often not articulated but can be important for successfully applying multimedia fugacity models. It shows that the homogeneity of fugacity and fugacity capacity in a volume (the homogeneity assumption) is fundamental to formulating discretized fugacity models. It also shows that when using the fugacity rather than mass as the state‐variable, correction terms may be necessary to accommodate environmental factors such as varying phase temperatures and volume. Neglecting these can lead to conservation errors. The authors illustrate the manifestation of these errors using heuristic multimedia fugacity models. The authors also show that there are easily avoided errors that can arise in mass state‐variable models if variables are not updated appropriately in the numerical integration scheme.
dc.description.peerreviewedYes
dc.languageEnglish
dc.language.isoeng
dc.publisherJohn Wiley & Sons
dc.relation.ispartofpagefrom2182
dc.relation.ispartofpageto2191
dc.relation.ispartofissue9
dc.relation.ispartofjournalEnvironmental Toxicology and Chemistry
dc.relation.ispartofvolume35
dc.subject.fieldofresearchChemical sciences
dc.subject.fieldofresearchEnvironmental sciences
dc.subject.fieldofresearchOther environmental sciences not elsewhere classified
dc.subject.fieldofresearchBiological sciences
dc.subject.fieldofresearchcode34
dc.subject.fieldofresearchcode41
dc.subject.fieldofresearchcode419999
dc.subject.fieldofresearchcode31
dc.titleOn the formulation of environmental fugacity models and their numerical solutions
dc.typeJournal article
dc.type.descriptionC1 - Articles
dc.type.codeC - Journal Articles
gro.facultyGriffith Sciences, Griffith School of Environment
gro.hasfulltextNo Full Text
gro.griffith.authorHawker, Darryl W.


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