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From Order to Disorder: Computational Design of Triblock Amphiphiles with 1 nm Domains by Shen, Zhengyuan; Chen, Jingyi L.; Vernadskaia, Viktoriia; Ertem, S. Piril; Mahanthappa, Mahesh K.; Hillmyer, Marc A.; Reineke, Theresa M.; Lodge, Timothy P.; Siepmann, J. Ilja is a Chemistry article available to read on EtoBox.
What is From Order to Disorder: Computational Design of Triblock Amphiphiles with 1 nm Domains about?
Using molecular dynamics simulations and transferable force fields, we designed a series of symmetric triblock amphiphiles (or high-χ block oligomers) comprising incompatible sugar-based (A) and hydrocarbon (B) blocks that can self-assemble into ordered nanostructures with sub-1 nm domains and full domain pitches as small as 1.2 nm. Depending on the chain length and block sequence, the ordered morphologies include lamellae, perforated lamellae, and hexagonally perforated lamellae. The self-assembly of these amphiphiles bears some similarities, but also some differences, to those formed by symmetric triblock polymers. In lamellae formed by ABA amphiphiles, the fraction of B blocks "bridging" adjacent polar domains is nearly unity, much higher than that found for symmetric triblock polymers, and the bridging molecules adopt elongated conformations. In contrast, "looping" conformations are prevalent for A blocks of BAB amphiphiles. Above the order-disorder transition temperature, the disordered states are locally well-segregated yet the B blocks of ABA amphiphiles are significantly less stretched than in the lamellar phases. Analysis of both hydrogen-bonded and nonpolar clusters revea
Who reads From Order to Disorder: Computational Design of Triblock Amphiphiles with 1 nm Domains?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- Shen, Zhengyuan; Chen, Jingyi L.; Vernadskaia, Viktoriia; Ertem, S. Piril; Mahanthappa, Mahesh K.; Hillmyer, Marc A.; Reineke, Theresa M.; Lodge, Timothy P.; Siepmann, J. Ilja
- Publisher
- American Chemical Society; American Chemical Society (ACS); Research Square (ISSN 0002-7863)
- Published
- 2020
- Language
- EN
- Field
- Chemistry (Physical Sciences)