Molecular Dynamic Simulations of Self-Assembly of Amphiphilic Comb-like Anionic Polybenzoxazines

Abstract

Fully atomistic molecular dynamic simulations were performed to address the self-assembly of amphiphilic and comb-like polybenzoxazines (iBnXz) in water, with i = 3 (trimer), i = 4 (tetramer); i = 6 (hexamer), i = 8 (octamer), and i = 10 (decamer). Spontaneous aggregation of these comb-like polybenzoxazine molecules into a single micelle occurs in the simulations. The simulations show that molecular size and concentration play important roles in micellar morphology. At an iBnXz concentration of 50 mM, the 3BnXz and 4BnXz molecules aggregate into spherical micelles, whereas the 6BnXz, 8BnXz, and 10BnXz molecules aggregate into cylindrical micelles. The micellar morphology is spherical at low concentrations, but undergoes a transition to cylindrical shape as concentration increases. The transition point depends on the molecular size-both the true size as indicated by molecular weight, as well as an additional effective size dependent on molecular flexibility.

Supramolecular Polymerization of N,N′,N″,N‴-tetra-(Tetradecyl)-1,3,6,8-pyrenetetracarboxamide: A Computational Study

“…A more robust test of the force field than stack stability is the observation of spontaneous assembly of monomers in solution to form a stack. Atomistic and coarse grained MD simulations have earlier been performed on a wide variety of molecules to understand the nature and mechanism of self-assembly. , In pursuit of this aim, constant NPT, MD simulation at 290 K and at 1 atm, initiated from a configuration of 20 monomers dispersed randomly in a solution of cyclohexane, was carried out for a duration of 100 ns. The system contained 20 and 5568 numbers of solute and solvent molecules, respectively.…”

Molecular Dynamics Computational Study of Sustainable Green Surfactant for Application in Chemical Enhanced Oil Recovery

“…Various publications in the literature confirm the OPLS force field’s − ability to represent complicated systems made of a variety of materials. − The OPLS_AA force field describes the bonded (bond stretching, bond angle, and dihedral angle) and nonbonded (Lennard-Jones and Coulombic) interactions in the system. The OPLS-AA force field has successfully been applied to different systems to predict energy of mixing, micellization process, surface tension of organic liquids, etc. − The SPC/E water model was used to describe the water molecules. The MD simulations were performed by employing periodic boundary conditions (PBC) in the entire simulation box, and PBC were applied in all three directions to generate a quasi-infinite solution.…”

“…All atoms were explicitly represented (including all hydrogen atoms). Various publications in the literature confirm the OPLS force field’s − ability to represent complicated systems made of a variety of materials. − The OPLS_AA force field describes the bonded (bond stretching, bond angle, and dihedral angle) and nonbonded (Lennard-Jones and Coulombic) interactions in the system. The OPLS-AA force field has successfully been applied to different systems to predict energy of mixing, micellization process, surface tension of organic liquids, etc. − The SPC/E water model was used to describe the water molecules.…”

Investigation of Self‐Assembly of Symmetric and Asymmetric Peptide Bolaamphiphiles by COSMO‐RS and Atomistic Simulations and Their Interactions with POPC Bilayers

“…It is well known that salts can alter or disrupt H-bonds and other interactions that drive self-assembly within water and those of amphiphiles in aqueous solutions. [78][79][80][81] It is likely that the salt may disrupt hydrophobic hydration, reducing the solubility of solutes in aqueous solution. [82] Furthermore, in previous work, it has been shown that inorganic salts such as NaCl aid in the self-assembly process of pure amphiphiles and their mixtures and lower the CMCs.…”