Atomistic molecular dynamics simulation and COSMO-SAC approach for enhanced 1,3-propanediol extraction with imidazolium-based ionic liquids
Raj Akshat,
Anand Bharti,
Padmini Padmanabhan
Abstract:1,3-Propanediol (1,3-PDO) holds significant industrial importance, but its eco-friendly extraction remains a challenge. To address this, we investigated the performance of four ionic liquidsand [Bmim][TFO]) via Molecular Dynamics simulations for 1,3-PDO extraction. Analysis of radial distribution functions (RDF) and spatial distribution functions (SDF) demonstrated enhanced 1,3-PDO coordination around [Bmim][SCN], with higher density in [Bmim][SCN] and [Bmim][TFO] compared to [Bmim][NPF2] and [Bmim][NTF2]. [Bm… Show more
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