Abstract
In contrast to extensively studied defects in traditional materials, we report here a systematic investigation of the formation mechanism of intrinsic defects in self-assembled peptide nanostructures. The Monte Carlo simulations with our simplified dynamic hierarchical model revealed that the symmetry breaking of layer bending mode at the two ends during morphological transformation is responsible for intrinsic defect formation, whose microscopic origin is the mismatch between layer stacking along the side-chain direction and layer growth along the hydrogen bond direction. Moreover, defect formation does not affect the chirality of the self-assembled structure, which is determined by the initial steps of the peptide self-assembly process.
Highlights
Because of thermal fluctuations, defects usually form during the growth process of traditional materials, such as grapheme,1 crystalline structures of ZnO,2 and liquid crystals.3 defects should be avoided to produce materials with a high purity, in some other cases they are desired because they can endow the materials with unique and useful electronic, optical, thermal, and elastic properties
In our previous work,17 we observed a few defected nanotubes self-assembled by KIIIIK (KI4K), which inspired our interest in systematically investigating the microscopic mechanism of defect formation in peptide self-assembly
In order to understand its microscopic mechanism, which does not necessarily resemble the defect formation mechanism during the growth of traditional materials, we developed a simplified model to simulate the self-assembly process forming intrinsic defects, as described below
Summary
Defects usually form during the growth process of traditional materials, such as grapheme,1 crystalline structures of ZnO,2 and liquid crystals.3 defects should be avoided to produce materials with a high purity, in some other cases they are desired because they can endow the materials with unique and useful electronic, optical, thermal, and elastic properties. In order to understand its microscopic mechanism, which does not necessarily resemble the defect formation mechanism during the growth of traditional materials, we developed a simplified model to simulate the self-assembly process forming intrinsic defects, as described below.
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