Fast, Scalable, and Interactive Software for Landau-de Gennes Numerical Modeling of Nematic Topological Defects

Numerical modeling of nematic liquid crystals using the tensorial Landau-de Gennes (LdG) theory provides detailed insights into the structure and energetics of the enormous variety of possible topological defect configurations that may arise when the liquid crystal is in contact with colloidal inclusions or structured boundaries. However, these methods can be computationally expensive, making it challenging to predict (meta)stable configurations involving several colloidal particles, and they are often restricted to system sizes well below the experimental scale. Here we present an open-source software package that exploits the embarrassingly parallel structure of the lattice discretization of the LdG approach. Our implementation, combining CUDA/C++ and OpenMPI, allows users to accelerate simulations using both CPU and GPU resources in either single- or multiple-core configurations. We make use of an efficient minimization algorithm, the Fast Inertial Relaxation Engine (FIRE) method, that is well-suited to large-scale parallelization, requiring little additional memory or computational cost while offering performance competitive with other commonly used methods. In multi-core operation we are able to scale simulations up to supra-micron length scales of experimental relevance, and in single-core operation the simulation package includes a user-friendly GUI environment for rapid prototyping of interfacial features and the multifarious defect states they can promote. To demonstrate this software package, we examine in detail the competition between curvilinear disclinations and point-like hedgehog defects as size scale, material properties, and geometric features are varied. We also study the effects of an interface patterned with an array of topological point-defects.Comment: 16 pages, 6 figures, 1 youtube link. The full catastroph

A Proposal for an Advanced Cardiovascular Imaging Training Track

Cardiovascular (CV) imaging has experienced major growth and technological advances with respect to the long-standing traditional cardiac imaging procedures of echocardiography and nuclear cardiology, the emergence of cardiac computed tomography and magnetic resonance imaging in clinical practice, and multimodality and molecular imaging as new technologies. Therefore, it is perhaps timely to change the training paradigm for fellows interested in emphasizing CV imaging as a subspecialty in their professional careers and desiring extensive training in all CV imaging modalities. Proposed is the establishment of a formal fourth year of training leading to board certification in advanced CV imaging. Areas of training would include the acquisition of knowledge of physics and instrumentation related to the various imaging modalities, interpretation and quantitation of imaging variables, multimodality imaging technology, molecular and vascular imaging, and clinical guidelines with appropriateness criteria for all technologies. The training track would lead to an American Board of Internal Medicine examination for a Certificate of Added Qualification, similar to that for subspecialization in electrophysiology and interventional cardiology, with noninvasive cardiologists who have already completed fellowship training given the opportunity to sit for an examination on the basis of predetermined eligibility criteria. One benefit of this CV imaging subspecialty track that provides cardiologists with expertise in all imaging modalities is the capability to select the best modality for the clinical indication and to independently interpret multimodality imaging studies. Its rigorous didactic and procedural requirements would enhance quality of CV imaging, enhance research, and increase the speed with which new discoveries are translated into practice. This ultimately would yield better patient outcomes

Evolution in range expansions with competition at rough boundaries.

When a biological population expands into new territory, genetic drift develops an enormous influence on evolution at the propagating front. In such range expansion processes, fluctuations in allele frequencies occur through stochastic spatial wandering of both genetic lineages and the boundaries between genetically segregated sectors. Laboratory experiments on microbial range expansions have shown that this stochastic wandering, transverse to the front, is superdiffusive due to the front's growing roughness, implying much faster loss of genetic diversity than predicted by simple flat front diffusive models. We study the evolutionary consequences of this superdiffusive wandering using two complementary numerical models of range expansions: the stepping stone model, and a new interpretation of the model of directed paths in random media, in the context of a roughening population front. Through these approaches we compute statistics for the times since common ancestry for pairs of individuals with a given spatial separation at the front, and we explore how environmental heterogeneities can locally suppress these superdiffusive fluctuations

Controlling Defects in Nematic and Smectic Liquid Crystals Through Boundary Geometry

Liquid crystals (LCs), presently the basis of the dominant electronics display technology, also hold immense potential for the design of new self-assembling, self-healing, and smart responsive materials. Essential to many of these novel materials are liquid crystalline defects, places where the liquid crystalline order is forced to break down, replacing the LC locally with a higher-symmetry phase. Despite the energetic cost of this local melting, defects are often present at equilibrium when boundary conditions frustrate the material order. These defects provide micron-scale tools for organizing colloids, focusing light, and generating micropatterned materials. Manipulating the shapes of the boundaries thus offers a route to obtaining new and desirable self-assembly outcomes in LCs, but each added degree of complexity in the boundary geometry increases the complexity of the liquid crystal\u27s response. Therefore, conceptually minimal changes to boundary geometry are investigated for their effects on the self-assembled defect arrangements that result in nematic and smectic-A LCs in three dimensions as well as two-dimensional smectic LCs on curved substrates. In nematic LCs, disclination loops are studied in micropost confining environments and in the presence of sharp-edged colloidal inclusions, using both numerical modeling and topological reasoning. In both scenarios, sharp edges add new possibilities for the shape or placement of disclinations, permitting new types of colloidal self-assembly beyond simple chains and hexagonal lattices. Two-dimensional smectic LCs on curved substrates are examined in the special cases where the substrate curvature is confined to points or curves, providing an analytically tractable route to demonstrate how Gaussian curvature is associated with disclinations and grain boundaries, as well as these defects\u27 likely experimental manifestations. In three-dimensional smectic-A LCs, novel self-assembled arrangements of focal conic domains (FCDs) are shown to arise from geometric patterning or curvature in boundaries exhibiting so-called hybrid anchoring. These new arrangements allow control over both the packing of the FCDs and their eccentricities. In general, defect self-assembly behavior in LCs is shown to depend sensitively on the shapes of confining boundaries, colloidal inclusions, and substrates, and several broad, new geometrical principles for directing the assembly of nontrivial defect configurations are presented

Deck the Walls with Anisotropic Colloids in Nematic Liquid Crystals.

Nematic liquid crystals (NLCs) offer remarkable opportunities to direct colloids to form complex structures. The elastic energy field that dictates colloid interactions is determined by the NLC director field, which is sensitive to and can be controlled by boundaries including vessel walls and colloid surfaces. By molding the director field via liquid-crystal alignment on these surfaces, elastic energy landscapes can be defined to drive structure formation. We focus on colloids in otherwise defect-free director fields formed near undulating walls. Colloids can be driven along prescribed paths and directed to well-defined docking sites on such wavy boundaries. Colloids that impose strong alignment generate topologically required companion defects. Configurations for homeotropic colloids include a dipolar structure formed by the colloid and its companion hedgehog defect or a quadrupolar structure formed by the colloid and its companion Saturn ring. Adjacent to wavy walls with wavelengths larger than the colloid diameter, spherical particles are attracted to locations along the wall with distortions in the nematic director field that complement those from the colloid. This is the basis of lock-and-key interactions. Here, we study ellipsoidal colloids with homeotropic anchoring near complex undulating walls. The walls impose distortions that decay with distance from the wall to a uniform director in the far field. Ellipsoids form dipolar defect configurations with the colloid's major axis aligned with the far field director. Two distinct quadrupolar defect structures also form, stabilized by confinement; these include the Saturn I configuration with the ellipsoid's major axis aligned with the far field director and the Saturn II configuration with the major axis perpendicular to the far field director. The ellipsoid orientation varies only weakly in bulk and near undulating walls. All configurations are attracted to walls with long, shallow waves. However, for walls with wavelengths that are small compared to the colloid length, Saturn II is repelled, allowing selective docking of aligned objects. Deep, narrow wells prompt the insertion of a vertical ellipsoid. By introducing an opening at the bottom of such a deep well, we study colloids within pores that connect two domains. Ellipsoids with different aspect ratios find different equilibrium positions. An ellipsoid of the right dimension and aspect ratio can plug the pore, creating a class of 2D selective membranes