TY  - JOUR 
AU  - Akilbekov, Beksultan 
AU  - Amankeldiyeva, Ayaulym 
AU  - Ibrayem, Tangsholpan 
AU  - Zhengis, Arshyn 
AU  - Amrenova, Yenglik 
AU  - Yergesheva, Arailym 
AU  - Karibayev, Mirat 
AU  - Aldongarov, Anuar 
AU  - Abutalip, Munziya 
AU  - Shah, Dhawal 
AU  - Nuraje, Nurxat 
PY  - 2025 
T1  - Multiscale Molecular Modeling of Amphiphilic Polycarboxybetaine Interactions in Hydrocarbon and Deep Eutectic Solvent Environments for Sustainable Agricultural Biodiesel Purification 
JO  - ES Food and Agroforestry 
SP  - 1940 
EP  -  
VL  - 22 
AB  - Amphiphilic polycarboxybetaines are zwitterionic polymers containing both hydrophilic and hydrophobic regions, with quaternary ammonium and carboxylate groups that enable aggregation and dissolution in diverse solvent environments. In this work, a multiscale molecular modeling approach was employed to investigate amphiphilic polycarboxybetaine interactions in deep eutectic solvent and hydrocarbon environments, providing insights relevant to sustainable agricultural biodiesel purification. Density Functional Theory calculations and classical all-atom Molecular Dynamics simulations were applied to study the solubility and intermolecular interactions of poly (octyl-, tetradecyl-, and octadecyl-grafted aminocrotonate-methacrylic acid) oligomers in octane and tetraethylammonium hydroxide/urea-based deep eutectic solvent. DFT analyses, including optimized geometries, molecular electrostatic potential maps, and non-covalent interaction surfaces, revealed distinct solvent–polymer affinities. MD simulations demonstrated that longer alkyl chains enhance aggregation in octane, while strong interactions between hydroxide ions and carboxylate groups in deep eutectic solvent promote polymer dissolution and stabilization. These multiscale insights highlight the superior solvation ability of deep eutectic solvents compared to hydrocarbons and underscore their potential as green, tunable media for polymer solvation processes associated with biodiesel purification. This study advances molecular-level understanding of how solvent environments modulate amphiphilic polycarboxybetaine behavior, supporting the design of environmentally friendly solvents for energy and materials applications.SN  - 2576-9898 
UR  - http://dx.doi.org/10.30919/faf1940 
DO  - 10.30919/faf1940 
ID  - faf1940