Improved Chiral Self-Sorting of Gamma-Valerolactone (GVL) Racemic Mixtures in the Presence of CNTs Studied by Means of Molecular Dynamics Simulations
نویسندگان
چکیده
Molecular dynamics (MD) simulations are becoming the tools of choice in material science to assess atomic-level information on the structure and dynamics of complex systems. This report presents a detailed description of the improved self-sorting of chiral molecules confined inside carbon nanotubes (CNTs) cavities of different diameters, using the racemic R/S-GVL a chiral green solvent as the model system. Analysis of 100 ns trajectory under NVT ensemble at T = 300 K, very distinguishable energetic and structural profiles were observed when chiral nanotubes were compared to the achiral counterparts.
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