2017
DOI: 10.26434/chemrxiv.5660545
|View full text |Cite
Preprint
|
Sign up to set email alerts
|

Inverse design of self-assembling Frank-Kasper phases and insights into emergent quasicrystals

Abstract: We discuss how a machine learning approach based on relative entropy optimization can be used as an inverse design strategy to discover isotropic pair interactions that self-assemble single- or multi-component particle systems into Frank-Kasper phases. In doing so, we also gain insights into self-assembly of quasicrystals.

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
2
1

Citation Types

0
7
0

Year Published

2019
2019
2021
2021

Publication Types

Select...
3
1

Relationship

0
4

Authors

Journals

citations
Cited by 4 publications
(7 citation statements)
references
References 69 publications
(115 reference statements)
0
7
0
Order By: Relevance
“…Since the pressures associated with these two different arrangements of the clusters were different, the measured pressure from the NVT validation simulations did not match the pressure imposed by the barostat in the NPT simulations. In past work, 9,12 we have used temperature annealing to avoid such issues, but large changes to the temperature at constant pressure change the box size significantly, which can cause practical issues in the simulation. Instead, we reset the initial configuration for every optimization simulation to a snapshot taken from an equilibrated WCA fluid simulation at ρ tgt .…”
Section: Simulation Detailsmentioning
confidence: 99%
See 1 more Smart Citation
“…Since the pressures associated with these two different arrangements of the clusters were different, the measured pressure from the NVT validation simulations did not match the pressure imposed by the barostat in the NPT simulations. In past work, 9,12 we have used temperature annealing to avoid such issues, but large changes to the temperature at constant pressure change the box size significantly, which can cause practical issues in the simulation. Instead, we reset the initial configuration for every optimization simulation to a snapshot taken from an equilibrated WCA fluid simulation at ρ tgt .…”
Section: Simulation Detailsmentioning
confidence: 99%
“…In design for assembly, this allows one to discover simple pair potentials that drive particles to sample equilibrium configurations that closely match those exhibited by a model with considerably more complex interactions designed to favor a target structure. Such inverse strategies have enabled the design of isotropic pairwise interactions that self-assemble particles into a rich variety of phases including equilibrium cluster fluids, 6,7,10 porous mesophases, 7,8,10 colloidal crystals, [9][10][11][12][13] and fluids and gels comprising particle strings ("colloidomers"). 14 The simplest and most naïve coarse-graining strategy for determining such an interaction is direct Boltzmann inversion, which sets the optimized pair interaction between particles equal to the potential of mean force obtained from the target configurations.…”
Section: Introductionmentioning
confidence: 99%
“…These micelles are allowed to adjust their association number and hence volume via mass transport of the constituent molecules to t into the lattice that minimizes the total free energy. 14,[24][25][26] In the case of conformationally asymmetric bcp, diblock foam model (DFM) shows that the packing of the unequal-sized micelles in FK s phase minimizes the total free energy comprising the interfacial free energy and the conformational free energy of the stretched block chains. 27 The redistribution of association number to yield multiple particle size makes the micellar system effectively a mixture of particles of distinct volume, though the multiplicity stems from selfadjustment via mass transport instead of intentional prior mixing.…”
Section: Introductionmentioning
confidence: 99%
“…For example, in 2012, they surveyed the assembly behavior of 145 convex polyhedral particles, finding liquid crystals, plastic crystals, and quasicrystals, as well as orientationally ordered periodic crystals (7); furthermore, the novel behavior observed in this study has stimulated an intense further exploration of the ordering behavior of faceted particles. Although there has been significant interest in interparticle potentials with multiple wells because of their potential for structural complexity (8)(9)(10)(11), the study of Dshemuchadse et al…”
mentioning
confidence: 99%
“…However, if an additional repulsive barrier is added to the potential, then a further consideration is minimizing the number of interparticle distances close to this maximum. For example, if the barrier is at roughly ̅̅̅ 2 √ times the nearest-neighbor distance, fcc and hcp structures become disfavored because of the octahedral interstices in these structures, and, instead, Frank− Kasper crystals, and related dodecagonal quasicrystals, can be stabilized because these structures can be fully divided into tetrahedra (10,12). Adding a second minimum adds a further constraint for a low-energy structure to satisfy; it must also have sufficient next-nearest distances near to this minimum.…”
mentioning
confidence: 99%