| Molecular Dynamics of Micelle Formation: Biosurfactant versus Double-Chain Ionic Liquid Surfactant |
| کد مقاله : 1087-ICOC |
| نویسندگان |
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الهه خسروپور *1، احمد باقری2 1دانشجوی دکتری تخصصی -شیمی (گرایش شیمی فیزیک)- دانشگاه سمنان 2دانشیار گروه آموزشی شیمی فیزیک- دانشکده شیمی- دانشگاه سمنان |
| چکیده مقاله |
| Biosurfactants are a type of surfactant that is naturally produced by microorganisms. These compounds not only perform similar functions to synthetic surfactants, but also have many environmental advantages, as they are usually non-toxic, biodegradable and recyclable. Surface-active ionic liquids (SAILs) show great promise as a novel green solvent. In the current study, the vesicles formation between 1, 3-Decyl-2-Methyl Imidazolium Chloride or DMI as a SAIL) and an anionic biosurfactant N- Lauroyl Sarcosine Sodium (NLS) at different mole fractions were investigated by using coarse-grained molecular dynamics simulation (CGMD). The GROMACS program package 5.1.1 was used for MD simulations and respective analyses. After preparing the initial structures and force field parameters, the input files for molecular dynamics simulation were prepared to generate topography, coordinates, and constraints files. The two-component biosurfactant/ ionic active liquid structures were placed in the center of a cubic box and the space around it was defined, then the box was filled with water molecules and to neutralize the charge of the system. Also, an appropriate number of counterions (chloride and sodium ions) were added to the system. Then, two equilibration steps were performed under NVT and NPT conditions until the system reached equilibrium. After equilibration, the molecular dynamics simulation was performed using the MARTINI force field. Initially, micelle clusters formed, and then these structures evolved into more complex shapes such as cylinders, bilayers, and finally vesicles. Studies like this provide new insights into vesicle formation and reveal microscopic details of micelle-to-vesicle transition of catanionic mixtures. |
| کلیدواژه ها |
| Molecular Dynamic Simulation, Coarse-Grained, Surfactant, Vesicle |
| وضعیت: پذیرفته شده |