Designing pairwise interactions that stabilize open crystals: Truncated square and truncated hexagonal lattices

Piñeros, William D.; Truskett, Thomas M.

doi:10.1063/1.4979715

Cited by 17 publications

(12 citation statements)

References 29 publications

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“…One of the principal goals of soft materials science is designing materials that possess tunable solid morphology. Designing custom pair interactions that yield nontri-angular 2D-crystalline or non-close-packed 3D-crystalline ground states has attracted significant interest in recent years [45][46][47]. Our 2D bent-core tangent-disk trimers provide a simple example of how the same goal may be achieved with hard-disk or hard-sphere pair interactions by controlling 2-body and 3-body correlations, i.e.…”

Section: Discussionmentioning

confidence: 99%

Densest versus jammed packings of two-dimensional bent-core trimers

Griffith¹,

Hoy²

2018

Phys. Rev. E

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We identify the maximally dense lattice packings of tangent-disk trimers with fixed bond angles (θ = θ0) and contrast them to both their nonmaximally-dense-but-strictly-jammed lattice packings as well as the disordered jammed states they form for a range of compression protocols. While only θ0 = 0, 60 • , and 120 • trimers can form the triangular lattice, maximally-dense maximallysymmetric packings for all θ0 fall into just two categories distinguished by their bond topologies: half-elongated-triangular for 0 < θ0 < 60 • and elongated-snub-square for 60 • < θ0 < 120 •. The presence of degenerate, lower-symmetry versions of these densest packings combined with several families of less-dense-but-strictly-jammed lattice packings act in concert to promote jamming.

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Section: Discussionmentioning

confidence: 99%

Densest versus jammed packings of two-dimensional bent-core trimers

Griffith¹,

Hoy²

2018

Phys. Rev. E

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“…In particular, an alternative ID approach based on ground state computations required the presence of 41 distinct structural motifs in the competitor pool to stabilize the TH lattice. 65 Despite these difficulties inherent to the TH lattice, the ID scheme easily discovered an appropriate repulsive pair interaction for assembly of the TH lattice; an interaction possessing three broad features was required, spanning five coordination shells (see Fig. 6b).…”

Section: Resultsmentioning

confidence: 99%

Probabilistic inverse design for self-assembling materials

Jadrich

Lindquist

Truskett

2017

The Journal of Chemical Physics

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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 evaluate the generality and robustness of a recently introduced inverse design strategy [Lindquist et al., J. Chem. Phys. 145, 111101 (2016)] by applying this simulated-based, machine learning method to optimize for interparticle interactions that self-assemble particles into a variety of complex microstructures: cluster fluids, porous mesophases, and crystalline lattices. Using the method, we discover isotropic pair interactions that lead to self-assembly of each of the desired morphologies, including several types of potentials that were not previously understood to be capable of stabilizing such systems. One such pair potential led to assembly of the highly asymmetric truncated trihexagonal lattice and another produced a fluid containing spherical voids, or pores, of designed size via purely repulsive interactions. Through these examples, we demonstrate several advantages inherent to this particular design approach including the use of a parametrized functional form for the optimized interparticle interactions, the ability to constrain the range of said parameters, and compatibility of the inverse design strategy with a variety of simulation protocols (e.g., positional restraints).

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“…For instance, in the equilibrium case, one usually seeks to minimize a free energy of a system, for example by modifying the underlying interactions [18,19]. Indeed, such an approach can be applied successfully to the design of a variety of self-assembling phases [20][21][22][23].…”

Section: Introductionmentioning

confidence: 99%

Inverse design of nonequilibrium steady states: A large-deviation approach

Piñeros

Tlusty

2021

Phys. Rev. E

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The design of small scale nonequilibrium steady states (NESS) is a challenging, open ended question. While similar equilibrium problems are tractable using standard thermodynamics, a generalized description for nonequilibrium systems is lacking, making the design problem particularly difficult. Here we show we can exploit the large-deviation behavior of a Brownian particle and design a variety of geometrically complex steady-state density distributions and flux field flows. We achieve this design target from direct knowledge of the joint large-deviation functional for the empirical density and flow, and a "relaxation" algorithm on the desired target states via adjustable force field parameters. We validate the method by replicating analytical results, and demonstrate its capacity to yield complex prescribed targets, such as rose-curve or polygonal shapes on the plane. We consider this dynamical fluctuation approach a first step towards the design of more complex NESS where general frameworks are otherwise still lacking.

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Designing pairwise interactions that stabilize open crystals: Truncated square and truncated hexagonal lattices

Cited by 17 publications

References 29 publications

Densest versus jammed packings of two-dimensional bent-core trimers

Densest versus jammed packings of two-dimensional bent-core trimers

Probabilistic inverse design for self-assembling materials

Inverse design of nonequilibrium steady states: A large-deviation approach

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