Review of Recent Computational Research on the Adsorption of PFASs with a Variety of Substrates

Alfonso Minervino, Kevin D. Belfield

Research output: Contribution to journalReview articlepeer-review


The widespread use and impervious nature of per- and polyfluorinated alkyl substances (PFASs) is leading to potentially harmful exposure in numerous environments. One avenue to explore remediation of PFAS-contaminated environments involves investigating how well PFASs adsorb onto various substrates. In the current review, we focus on summarizing recent computational research, largely involving density functional theory (DFT) and molecular dynamics (MD), into the adsorption and interaction of PFASs with a variety of substrates with an aim to provide insight and inspire further research that may lead to solutions to this critical problem that impacts the environment and human health.

Original languageEnglish (US)
Article number3445
JournalInternational Journal of Molecular Sciences
Issue number6
StatePublished - Mar 2024

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Molecular Biology
  • Spectroscopy
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry


  • PFASs
  • adsorption mechanisms
  • computational chemistry
  • density functional theory (DFT)
  • molecular dynamics (MD)


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