Texture and shape of two-dimensional domains of nematic liquid crystal

We present a generalized approach to compute the shape and internal structure of two-dimensional nematic domains. By using conformal mappings, we are able to compute the director field for a given domain shape that we choose from a rich class, which includes drops with large and small aspect ratios, and sharp domain tips as well as smooth ones. Results are assembled in a phase diagram that for given domain size, surface tension, anchoring strength, and elastic constant shows the transitions from a homogeneous to a bipolar director field, from circular to elongated droplets, and from sharp to smooth domain tips. We find a previously unaccounted regime, where the drop is nearly circular, the director field bipolar and the tip rounded. We also find that bicircular director fields, with foci that lie outside the domain, provide a remarkably accurate description of the optimal director field for a large range of values of the various shape parameters.Comment: 12 pages, 10 figure

Research on a superconducting niobium-thorium eutectic alloy and superconducting composites

Superconducting niobium-thorium eutectic alloy and composite

On the formation/dissolution of equilibrium droplets

We consider liquid-vapor systems in finite volume $V\subset\R^d$ at parameter values corresponding to phase coexistence and study droplet formation due to a fixed excess $\delta N$ of particles above the ambient gas density. We identify a dimensionless parameter $\Delta\sim(\delta N)^{(d+1)/d}/V$ and a \textrm{universal} value \Deltac=\Deltac(d), and show that a droplet of the dense phase occurs whenever \Delta>\Deltac, while, for \Delta<\Deltac, the excess is entirely absorbed into the gaseous background. When the droplet first forms, it comprises a non-trivial, \textrm{universal} fraction of excess particles. Similar reasoning applies to generic two-phase systems at phase coexistence including solid/gas--where the ``droplet'' is crystalline--and polymorphic systems. A sketch of a rigorous proof for the 2D Ising lattice gas is presented; generalizations are discussed heuristically.Comment: An announcement of a forthcoming rigorous work on the 2D Ising model; to appear in Europhys. Let

Machine Learning Interatomic Potentials as Emerging Tools for Materials Science.

Atomic-scale modeling and understanding of materials have made remarkable progress, but they are still fundamentally limited by the large computational cost of explicit electronic-structure methods such as density-functional theory. This Progress Report shows how machine learning (ML) is currently enabling a new degree of realism in materials modeling: by "learning" electronic-structure data, ML-based interatomic potentials give access to atomistic simulations that reach similar accuracy levels but are orders of magnitude faster. A brief introduction to the new tools is given, and then, applications to some select problems in materials science are highlighted: phase-change materials for memory devices; nanoparticle catalysts; and carbon-based electrodes for chemical sensing, supercapacitors, and batteries. It is hoped that the present work will inspire the development and wider use of ML-based interatomic potentials in diverse areas of materials research.Academy of Finland under project #310574. The authors are thankful for generous allocation of computational resources on the ARCHER UK National Supercomputing Service (EPSRC grants EP/K014560/1 and EP/P022596/1) and by CSC ‐ IT Center for Science, Finland, which supported some of the work discussed herein. V.L.D. and M.A.C. are grateful for mutual HPC‐Europa3 exchange visits (funded by the European Union's Horizon 2020 research and innovation programme under grant agreement No. 730897), during one of which this manuscript was finalized

Critical and Non-Critical Einstein-Weyl Supergravity

We construct N=1 supersymmetrisations of some recently-proposed theories of critical gravity, conformal gravity, and extensions of critical gravity in four dimensions. The total action consists of the sum of three separately off-shell supersymmetric actions containing Einstein gravity, a cosmological term and the square of the Weyl tensor. For generic choices of the coefficients for these terms, the excitations of the resulting theory around an AdS_4 background describe massive spin-2 and massless spin-2 modes coming from the metric; massive spin-1 modes coming from a vector field in the theory; and massless and massive spin-3/2 modes (with two unequal masses) coming from the gravitino. These assemble into a massless and a massive N=1 spin-2 multiplet. In critical supergravity, the coefficients are tuned so that the spin-2 mode in the massive multiplet becomes massless. In the supersymmetrised extensions of critical gravity, the coefficients are chosen so that the massive modes lie in a "window" of lowest energies E_0 such that these ghostlike fields can be truncated by imposing appropriate boundary conditions at infinity, thus leaving just positive-norm massless supergravity modes.Comment: 29 page

Spontaneous Breakdown of Superhydrophobicity

In some cases water droplets can completely wet micro-structured superhydrophobic surfaces. The {\it dynamics} of this rapid process is analyzed by ultra-high-speed imaging. Depending on the scales of the micro-structure, the wetting fronts propagate smoothly and circularly or -- more interestingly -- in a {\it stepwise} manner, leading to a growing {\it square-shaped} wetted area: entering a new row perpendicular to the direction of front propagation takes milliseconds, whereas once this has happened, the row itself fills in microseconds ({\it ``zipping''})Comment: Accepted for publication in Physical Review Letter

Theoretical study of the thermal behavior of free and alumina-supported Fe-C nanoparticles

The thermal behavior of free and alumina-supported iron-carbon nanoparticles is investigated via molecular dynamics simulations, in which the effect of the substrate is treated with a simple Morse potential fitted to ab initio data. We observe that the presence of the substrate raises the melting temperature of medium and large $Fe_{1-x}C_x$ nanoparticles ($x$ = 0-0.16, $N$ = 80-1000, non- magic numbers) by 40-60 K; it also plays an important role in defining the ground state of smaller Fe nanoparticles ($N$ = 50-80). The main focus of our study is the investigation of Fe-C phase diagrams as a function of the nanoparticle size. We find that as the cluster size decreases in the 1.1-1.6-nm-diameter range the eutectic point shifts significantly not only toward lower temperatures, as expected from the Gibbs-Thomson law, but also toward lower concentrations of C. The strong dependence of the maximum C solubility on the Fe-C cluster size may have important implications for the catalytic growth of carbon nanotubes by chemical vapor deposition.Comment: 13 pages, 11 figures, higher quality figures can be seen in article 9 at http://alpha.mems.duke.edu/wahyu

A Complete Classification of Higher Derivative Gravity in 3D and Criticality in 4D

We study the condition that the theory is unitary and stable in three-dimensional gravity with most general quadratic curvature, Lorentz-Chern-Simons and cosmological terms. We provide the complete classification of the unitary theories around flat Minkowski and (anti-)de Sitter spacetimes. The analysis is performed by examining the quadratic fluctuations around these classical vacua. We also discuss how to understand critical condition for four-dimensional theories at the Lagrangian level.Comment: 20 pages, v2: minor corrections, refs. added, v3: logic modified, v4: typos correcte

Tracking Ca2+ ATPase intermediates in real time by x-ray solution scattering

Sarco/endoplasmic reticulum Ca2+ ATPase (SERCA) transporters regulate calcium signaling by active calcium ion reuptake to internal stores. Structural transitions associated with transport have been characterized by x-ray crystallography, but critical intermediates involved in the accessibility switch across the membrane are missing. We combined time-resolved x-ray solution scattering (TR-XSS) experiments and molecular dynamics (MD) simulations for real-time tracking of concerted SERCA reaction cycle dynamics in the native membrane. The equilibrium [Ca2] E1 state before laser activation differed in the domain arrangement compared with crystal structures, and following laser-induced release of caged ATP, a 1.5-ms intermediate was formed that showed closure of the cytoplasmic domains typical of E1 states with bound Ca2+ and ATP. A subsequent 13-ms transient state showed a previously unresolved actuator (A) domain arrangement that exposed the ADP-binding site after phosphorylation. Hence, the obtained TR-XSS models determine the relative timing of so-far elusive domain rearrangements in a native environment

Equilibrium crystal shapes in the Potts model

The three-dimensional $q$-state Potts model, forced into coexistence by fixing the density of one state, is studied for $q=2$, 3, 4, and 6. As a function of temperature and number of states, we studied the resulting equilibrium droplet shapes. A theoretical discussion is given of the interface properties at large values of $q$. We found a roughening transition for each of the numbers of states we studied, at temperatures that decrease with increasing $q$, but increase when measured as a fraction of the melting temperature. We also found equilibrium shapes closely approaching a sphere near the melting point, even though the three-dimensional Potts model with three or more states does not have a phase transition with a diverging length scale at the melting point.Comment: 6 pages, 3 figures, submitted to PR