Review of Recent Computational Research on the Adsorption of PFASs with a Variety of Substrates (2024)

Minervino, A. (2024). Review of Recent Computational Research on the Adsorption of PFASs with a Variety of Substrates. International Journal of Molecular Sciences, 25(6), Article 3445. https://doi.org/10.3390/ijms25063445

Minervino, Alfonso ; Belfield, Kevin D. / Review of Recent Computational Research on the Adsorption of PFASs with a Variety of Substrates. In: International Journal of Molecular Sciences. 2024 ; Vol. 25, No. 6.

@article{69577bdfc4cf4cfa8f1f657fc1b0e6f6,

title = "Review of Recent Computational Research on the Adsorption of PFASs with a Variety of Substrates",

abstract = "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.",

keywords = "PFASs, adsorption mechanisms, computational chemistry, density functional theory (DFT), molecular dynamics (MD)",

author = "Alfonso Minervino and Belfield, {Kevin D.}",

note = "Publisher Copyright: {\textcopyright} 2024 by the authors.",

year = "2024",

month = mar,

doi = "10.3390/ijms25063445",

language = "English (US)",

volume = "25",

journal = "International Journal of Molecular Sciences",

issn = "1661-6596",

publisher = "Multidisciplinary Digital Publishing Institute (MDPI)",

number = "6",

}

Minervino, A 2024, 'Review of Recent Computational Research on the Adsorption of PFASs with a Variety of Substrates', International Journal of Molecular Sciences, vol. 25, no. 6, 3445. https://doi.org/10.3390/ijms25063445

Review of Recent Computational Research on the Adsorption of PFASs with a Variety of Substrates. / Minervino, Alfonso; Belfield, Kevin D.
In: International Journal of Molecular Sciences, Vol. 25, No. 6, 3445, 03.2024.

Research output: Contribution to journal › Review article › peer-review

TY - JOUR

T1 - Review of Recent Computational Research on the Adsorption of PFASs with a Variety of Substrates

AU - Minervino, Alfonso

AU - Belfield, Kevin D.

N1 - Publisher Copyright:© 2024 by the authors.

PY - 2024/3

Y1 - 2024/3

N2 - 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.

AB - 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.

KW - PFASs

KW - adsorption mechanisms

KW - computational chemistry

KW - density functional theory (DFT)

KW - molecular dynamics (MD)

UR - http://www.scopus.com/inward/record.url?scp=85189139704&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85189139704&partnerID=8YFLogxK

U2 - 10.3390/ijms25063445

DO - 10.3390/ijms25063445

M3 - Review article

C2 - 38542417

AN - SCOPUS:85189139704

SN - 1661-6596

VL - 25

JO - International Journal of Molecular Sciences

JF - International Journal of Molecular Sciences

IS - 6

M1 - 3445

ER -

Minervino A, Belfield KD. Review of Recent Computational Research on the Adsorption of PFASs with a Variety of Substrates. International Journal of Molecular Sciences. 2024 Mar;25(6):3445. doi: 10.3390/ijms25063445