A Coarse-Grained Model Describing the Critical Micelle Concentration of Perfluoroalkyl Surfactants in Ionic Aqueous Phase.

 0 Người đánh giá. Xếp hạng trung bình 0

Tác giả: Eddy Barraud, Benoit Creton, Christine Dalmazzone, Theodorus De Bruin, Véronique Lachet, Aurélie Mouret, Carlos Nieto-Draghi, David Pasquier

Ngôn ngữ: eng

Ký hiệu phân loại: 615.781 Anesthetics

Thông tin xuất bản: United States : Langmuir : the ACS journal of surfaces and colloids , 2025

Mô tả vật lý:

Bộ sưu tập: NCBI

ID: 707173

In this study, dissipative particle dynamics (DPD) simulations were employed to determine the critical micelle concentration (CMC) of perfluoroalkyl and polyfluoroalkyl substances (PFAS) in ionic aqueous solutions. This approach provides precise CMC data for PFAS surfactants in the presence of various ionic species, thereby addressing a gap in the current literature. Additionally, this study contributes to the development of open-source molecular force fields for charged perfluorinated compounds, which are currently limited. These models incorporate hydration free energy values obtained from density functional theory (DFT) and account for ionic interactions through a well-established linear relationship. Hydrophobic interactions between the surfactant tail and water were fine-tuned to match the CMC of chosen surfactants. Then, the DPD models successfully predicted CMC values for a diverse range of surfactants, including those based on hydrocarbons and PFAS, demonstrating the ability to represent realistic salinities encountered in natural waters. Experimental validation of the methodology was conducted using sodium
Tạo bộ sưu tập với mã QR

THƯ VIỆN - TRƯỜNG ĐẠI HỌC CÔNG NGHỆ TP.HCM

ĐT: (028) 36225755 | Email: tt.thuvien@hutech.edu.vn

Copyright @2024 THƯ VIỆN HUTECH