Using molecular dynamics simulations and transferable force field, we explore the self-assembly of a variety of diblock and triblock amphiphiles that consist of sugar-based polar and hydrocarbon nonpolar blocks. The self-assembly of these amphiphiles bears some similarities, but also some differences, to those formed by block polymers. Directional hydrogen bonding and chain stiffness are important for the ordered nanostructures with sub-3 nm domain periods formed by these amphiphiles. Above the order-disorder transition, the disordered states are locally well segregated and bicontinuous networks are prevalent.

Molecular simulations probing the self-assembly of diblock and triblock amphiphiles

ACS Spring Meeting 2021

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