Computational Multiscale Study of the Interaction Between the PDMS Polymer and Sunscreen-Related Pollutant Molecules DOI Creative Commons
Stevan Armaković, Đorđe Vujić, Boris Brkić

et al.

Molecules, Journal Year: 2024, Volume and Issue: 29(20), P. 4908 - 4908

Published: Oct. 17, 2024

Sunscreen molecules play a critical role in protecting skin from ultraviolet radiation, yet their efficient detection and separation pose challenges environmental analytical contexts. In this work, we employ multilevel modeling approach to investigate the molecular interactions between representative sunscreen polydimethylsiloxane (PDMS) polymer, material widely recognized for its sorbent properties. Our goal is explore how these can be fine-tuned facilitate effective of portable membrane inlet mass spectrometry (MIMS) systems, potentially leading development new materials. Using combination advanced computational techniques-force field dynamics simulations, semiempirical GFN2-xTB, density functional theory calculations-we assess interaction strength noncovalent molecules, namely oxybenzone, naphthalene, benzo[a]anthracene, avobenzone, 1,3,5-trichlorobenzene, with PDMS. Additionally, effect temperature on evaluated, aim extending capacities PDMS beyond light polar larger, compounds. This study provides insights into molecular-level that may guide design novel materials separation.

Language: Английский

Computational Multiscale Study of the Interaction Between the PDMS Polymer and Sunscreen-Related Pollutant Molecules DOI Creative Commons
Stevan Armaković, Đorđe Vujić, Boris Brkić

et al.

Molecules, Journal Year: 2024, Volume and Issue: 29(20), P. 4908 - 4908

Published: Oct. 17, 2024

Sunscreen molecules play a critical role in protecting skin from ultraviolet radiation, yet their efficient detection and separation pose challenges environmental analytical contexts. In this work, we employ multilevel modeling approach to investigate the molecular interactions between representative sunscreen polydimethylsiloxane (PDMS) polymer, material widely recognized for its sorbent properties. Our goal is explore how these can be fine-tuned facilitate effective of portable membrane inlet mass spectrometry (MIMS) systems, potentially leading development new materials. Using combination advanced computational techniques-force field dynamics simulations, semiempirical GFN2-xTB, density functional theory calculations-we assess interaction strength noncovalent molecules, namely oxybenzone, naphthalene, benzo[a]anthracene, avobenzone, 1,3,5-trichlorobenzene, with PDMS. Additionally, effect temperature on evaluated, aim extending capacities PDMS beyond light polar larger, compounds. This study provides insights into molecular-level that may guide design novel materials separation.

Language: Английский

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