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Posted On: 02/17/2017 8:50:13 AM
Post# of 22463
Probabilistic inverse design for self assembling materials
R. B. Jadrich, B. A. Lindquist, T. M. Truskett
(Submitted on 16 Feb 2017)
One emerging approach for the fabrication of complex architectures on the nanoscale is to utilize particles customized to intrinsically self-assemble into a desired structure. Inverse methods of statistical mechanics have proven particularly effective for the discovery of interparticle interactions suitable for this aim. Here, we review one such recently introduced inverse design strategy [Lindquist et al., J. Chem. Phys. 145, 111101 (2016)] and apply the method to realize a variety of self-assembled structures: cluster fluids, porous mesophases, and crystalline lattices. By constraining the functional form of the interaction, we gain new insights into the types of pair potentials that can form such phases. For assembling fluids of monodisperse clusters, we confirm that a broad attractive well in conjunction with a narrow repulsive barrier is superior to the prototypical cluster-forming interaction, i.e., a very narrow attractive well and a longer-ranged repulsion. Moreover, we discover a purely repulsive potential that results in assembly of a range of microphase-separated states, including a fluid containing spherical zones that exclude particles, i.e., pores. Finally, we extend the design methodology to use crystalline "seeds" to facilitate nucleation of complex crystalline structures in both two and three dimensions.
https://arxiv.org/abs/1702.05021
R. B. Jadrich, B. A. Lindquist, T. M. Truskett
(Submitted on 16 Feb 2017)
One emerging approach for the fabrication of complex architectures on the nanoscale is to utilize particles customized to intrinsically self-assemble into a desired structure. Inverse methods of statistical mechanics have proven particularly effective for the discovery of interparticle interactions suitable for this aim. Here, we review one such recently introduced inverse design strategy [Lindquist et al., J. Chem. Phys. 145, 111101 (2016)] and apply the method to realize a variety of self-assembled structures: cluster fluids, porous mesophases, and crystalline lattices. By constraining the functional form of the interaction, we gain new insights into the types of pair potentials that can form such phases. For assembling fluids of monodisperse clusters, we confirm that a broad attractive well in conjunction with a narrow repulsive barrier is superior to the prototypical cluster-forming interaction, i.e., a very narrow attractive well and a longer-ranged repulsion. Moreover, we discover a purely repulsive potential that results in assembly of a range of microphase-separated states, including a fluid containing spherical zones that exclude particles, i.e., pores. Finally, we extend the design methodology to use crystalline "seeds" to facilitate nucleation of complex crystalline structures in both two and three dimensions.
https://arxiv.org/abs/1702.05021
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