Intrinsic universality and the computational power of self-assembly

This short survey of recent work in tile self-assembly discusses the use of simulation to classify and separate the computational and expressive power of self-assembly models. The journey begins with the result that there is a single universal tile set that, with proper initialization and scaling, simulates any tile assembly system. This universal tile set exhibits something stronger than Turing universality: it captures the geometry and dynamics of any simulated system. From there we find that there is no such tile set in the noncooperative, or temperature 1, model, proving it weaker than the full tile assembly model. In the two-handed or hierarchal model, where large assemblies can bind together on one step, we encounter an infinite set, of infinite hierarchies, each with strictly increasing simulation power. Towards the end of our trip, we find one tile to rule them all: a single rotatable flipable polygonal tile that can simulate any tile assembly system. It seems this could be the beginning of a much longer journey, so directions for future work are suggested.Comment: In Proceedings MCU 2013, arXiv:1309.104

Coarse-grained simulation of amphiphilic self-assembly

We present a computer simulation study of amphiphilic self assembly performed using a computationally efficient single-site model based on Gay-Berne and Lennard-Jones particles. Molecular dynamics simulations of these systems show that free self-assembly of micellar, bilayer and inverse micelle arrangements can be readily achieved for a single model parameterisation. This self-assembly is predominantly driven by the anisotropy of the amphiphile-solvent interaction, amphiphile-amphiphile interactions being found to be of secondary importance. While amphiphile concentration is the main determinant of phase stability, molecular parameters such as headgroup size and interaction strength also have measurable affects on system properties. </p

Entropy stabilizes floppy crystals of mobile DNA-coated colloids

Grafting linkers with open ends of complementary single-stranded DNA makes a flexible tool to tune interactions between colloids,which facilitates the design of complex self-assembly structures. Recently, it has been proposed to coat colloids with mobile DNA linkers, which alleviates kinetic barriers without high-density grafting, and also allows the design of valency without patches.However, the self-assembly mechanism of this novel system is poorly understood.Using a combination of theory and simulation, we obtain phase diagrams forthe system in both two and three dimensional spaces, and find stable floppy squareand CsCl crystals when the binding strength is strong, even in the infinite bindingstrength limit. We demonstrate that these floppy phases are stabilized by vibrational entropy, and "floppy" modes play an important role in stabilizing the floppy phases for the infinite binding strength limit. This special entropic effect in the self-assembly of mobile DNA-coated colloids is very different from conventional molecular self-assembly, and it offers new axis to help design novel functional materials using mobile DNA-coated colloids.Comment: Accepted in Physical Review Letter

Temperature 1 Self-Assembly: Deterministic Assembly in 3D and Probabilistic Assembly in 2D

We investigate the power of the Wang tile self-assembly model at temperature 1, a threshold value that permits attachment between any two tiles that share even a single bond. When restricted to deterministic assembly in the plane, no temperature 1 assembly system has been shown to build a shape with a tile complexity smaller than the diameter of the shape. In contrast, we show that temperature 1 self-assembly in 3 dimensions, even when growth is restricted to at most 1 step into the third dimension, is capable of simulating a large class of temperature 2 systems, in turn permitting the simulation of arbitrary Turing machines and the assembly of $n\times n$ squares in near optimal $O(\log n)$ tile complexity. Further, we consider temperature 1 probabilistic assembly in 2D, and show that with a logarithmic scale up of tile complexity and shape scale, the same general class of temperature $\tau=2$ systems can be simulated with high probability, yielding Turing machine simulation and $O(\log^2 n)$ assembly of $n\times n$ squares with high probability. Our results show a sharp contrast in achievable tile complexity at temperature 1 if either growth into the third dimension or a small probability of error are permitted. Motivated by applications in nanotechnology and molecular computing, and the plausibility of implementing 3 dimensional self-assembly systems, our techniques may provide the needed power of temperature 2 systems, while at the same time avoiding the experimental challenges faced by those systems

Intrinsic Universality in Self-Assembly

We show that the Tile Assembly Model exhibits a strong notion of universality where the goal is to give a single tile assembly system that simulates the behavior of any other tile assembly system. We give a tile assembly system that is capable of simulating a very wide class of tile systems, including itself. Specifically, we give a tile set that simulates the assembly of any tile assembly system in a class of systems that we call \emph{locally consistent}: each tile binds with exactly the strength needed to stay attached, and that there are no glue mismatches between tiles in any produced assembly. Our construction is reminiscent of the studies of \emph{intrinsic universality} of cellular automata by Ollinger and others, in the sense that our simulation of a tile system $T$ by a tile system $U$ represents each tile in an assembly produced by $T$ by a $c \times c$ block of tiles in $U$, where $c$ is a constant depending on $T$ but not on the size of the assembly $T$ produces (which may in fact be infinite). Also, our construction improves on earlier simulations of tile assembly systems by other tile assembly systems (in particular, those of Soloveichik and Winfree, and of Demaine et al.) in that we simulate the actual process of self-assembly, not just the end result, as in Soloveichik and Winfree's construction, and we do not discriminate against infinite structures. Both previous results simulate only temperature 1 systems, whereas our construction simulates tile assembly systems operating at temperature 2

Self-Assembly of Nanocomponents into Composite Structures: Derivation and Simulation of Langevin Equations

The kinetics of the self-assembly of nanocomponents into a virus, nanocapsule, or other composite structure is analyzed via a multiscale approach. The objective is to achieve predictability and to preserve key atomic-scale features that underlie the formation and stability of the composite structures. We start with an all-atom description, the Liouville equation, and the order parameters characterizing nanoscale features of the system. An equation of Smoluchowski type for the stochastic dynamics of the order parameters is derived from the Liouville equation via a multiscale perturbation technique. The self-assembly of composite structures from nanocomponents with internal atomic structure is analyzed and growth rates are derived. Applications include the assembly of a viral capsid from capsomers, a ribosome from its major subunits, and composite materials from fibers and nanoparticles. Our approach overcomes errors in other coarse-graining methods which neglect the influence of the nanoscale configuration on the atomistic fluctuations. We account for the effect of order parameters on the statistics of the atomistic fluctuations which contribute to the entropic and average forces driving order parameter evolution. This approach enables an efficient algorithm for computer simulation of self-assembly, whereas other methods severely limit the timestep due to the separation of diffusional and complexing characteristic times. Given that our approach does not require recalibration with each new application, it provides a way to estimate assembly rates and thereby facilitate the discovery of self-assembly pathways and kinetic dead-end structures.Comment: 34 pages, 11 figure

Self-Assembled Chiral Photonic Crystals From Colloidal Helices Racemate

Chiral crystals consisting of micro-helices have many optical properties while presently available fabrication processes limit their large-scale applications in photonic devices. Here, by using a simplified simulation method, we investigate a bottom-up self-assembly route to build up helical crystals from the smectic monolayer of colloidal helices racemate. With increasing the density, the system undergoes an entropy-driven co-crystallization by forming crystals of various symmetries with different helical shapes. In particular, we identify two crystals of helices arranged in the binary honeycomb and square lattices, which are essentially composed by two sets of opposite-handed chiral crystal. Photonic calculations show that these chiral structures can have large complete photonic bandgaps. In addition, in the self-assembled chiral square crystal, we also find dual polarization bandgaps that selectively forbid the propagation of circularly polarized lights of a specific handedness along the helical axis direction. The self-assembly process in our proposed system is robust, suggesting possibilities of using chiral colloids to assemble photonic metamaterials.Comment: Accepted in ACS Nan

Elements of a Theory of Simulation

Unlike computation or the numerical analysis of differential equations, simulation does not have a well established conceptual and mathematical foundation. Simulation is an arguable unique union of modeling and computation. However, simulation also qualifies as a separate species of system representation with its own motivations, characteristics, and implications. This work outlines how simulation can be rooted in mathematics and shows which properties some of the elements of such a mathematical framework has. The properties of simulation are described and analyzed in terms of properties of dynamical systems. It is shown how and why a simulation produces emergent behavior and why the analysis of the dynamics of the system being simulated always is an analysis of emergent phenomena. A notion of a universal simulator and the definition of simulatability is proposed. This allows a description of conditions under which simulations can distribute update functions over system components, thereby determining simulatability. The connection between the notion of simulatability and the notion of computability is defined and the concepts are distinguished. The basis of practical detection methods for determining effectively non-simulatable systems in practice is presented. The conceptual framework is illustrated through examples from molecular self-assembly end engineering.Comment: Also available via http://studguppy.tsasa.lanl.gov/research_team/ Keywords: simulatability, computability, dynamics, emergence, system representation, universal simulato