Computational Multiscale Study of the Interaction Between the PDMS Polymer and Sunscreen-Related Pollutant Molecules.

Area of Science:

• Environmental Chemistry
• Materials Science
• Computational Chemistry

Background:

• Sunscreen molecules are vital for UV protection but difficult to detect and separate.
• Polydimethylsiloxane (PDMS) is a promising sorbent material for molecular separation.
• Current separation methods for sunscreen compounds require optimization for environmental and analytical applications.

Purpose of the Study:

• To investigate molecular interactions between sunscreen compounds and PDMS.
• To explore fine-tuning these interactions for efficient separation in portable membrane inlet mass spectrometry (MIMS).
• To guide the development of novel membrane materials for enhanced molecular separation.

Main Methods:

• Utilized a multilevel modeling approach.
• Employed force field molecular dynamics simulations, semiempirical GFN2-xTB, and density functional theory (DFT) calculations.
• Assessed interaction strengths and noncovalent interactions of oxybenzone, naphthalene, benzo[a]anthracene, avobenzone, and 1,3,5-trichlorobenzene with PDMS.
• Evaluated the effect of temperature on interaction dynamics.

Main Results:

• Characterized the molecular-level interactions between specific sunscreen molecules and PDMS.
• Identified potential for extending PDMS sorbent capacity to larger, polar sunscreen compounds.
• Provided insights into optimizing interactions for improved separation efficiency.

Conclusions:

• The study offers critical molecular-level insights into sunscreen-PDMS interactions.
• Findings can inform the design of advanced membrane materials for efficient sunscreen molecule separation.
• This research paves the way for improved analytical and environmental monitoring of sunscreen compounds.