arXiv subjects

Michael Engel

Publications and source records attributed to Michael Engel.

At least 37 records · Page 2Linked to original sources

arXiv2021

Newtonian Event-Chain Monte Carlo and Collision Prediction with Polyhedral Particles

Polyhedral nanocrystals are building blocks for nanostructured materials that find applications in catalysis and plasmonics. Synthesis efforts and self-assembly experiments have been assisted by computer simulations that predict phase equilibra. Most current simulations employ Monte Carlo methods, which generate stochastic dynamics. Collective and correlated configuration updates are alternatives that promise higher computational efficiency and generate trajectories with realistic dynamics. One such alternative involves event-chain updates and has recently been proposed for spherical particles. In this contribution, we develop and apply event-chain Monte Carlo for hard convex polyhedra. Our simulation makes use of an improved computational geometry algorithm XenoSweep, which predicts sweep collision in a particularly simple way. We implement Newtonian event chains in the open source general-purpose particle simulation toolkit HOOMD-blue for serial and parallel simulation. The speed-up over state-of-the-art Monte Carlo is between a factor of 10 for nearly spherical polyhedra and a factor of 2 for highly aspherical polyhedra. Finally, we validate the Newtonian event-chain algorithm by applying it to a current research problem, the multi-step nucleation of two classes of hard polyhedra.

cond-mat.stat-mech↗

arXiv2021

Particle Shape Control via Etching of Core-Shell Nanocrystals

The application of nanocrystals as heterogeneous catalysts and plasmonic nanoparticles requires fine control of their shape and chemical composition. A promising idea to achieve synergistic effects is to combine two distinct chemical and/or physical functionalities in bi-metallic core-shell nanocrystals. Although techniques for the synthesis of single-component nanocrystals with spherical or anisotropic shape are well established, new methods are sought to tailor multicomponent nanocrystals. Here, we probe etching in a controlled redox environment as a synthesis technique for multi-component nanocrystals. Our Monte Carlo computer simulations demonstrate the appearance of characteristic non-equilibrium intermediate microstructures that are further thermodynamically tested and analyzed with molecular dynamics. Convex platelet, concave polyhedron, pod, cage and strutted-cage shapes are obtained at room temperature with fully coherent structure exposing crystallographic facets and chemical elements along distinct particle crystallographic directions. We observe that structural and dynamic properties are markedly modified compared to the untreated compact nanocrystal.

cond-mat.mtrl-sci↗

arXiv2021

Free Energy Landscape of Colloidal Clusters in Spherical Confinement

The structure of finite self-assembling systems depends sensitively on the number of constituent building blocks. Recently, it was demonstrated that hard sphere-like colloidal particles show a magic number effect when confined in spherical emulsion droplets. Geometric construction rules permit a few dozen magic numbers that correspond to a discrete series of completely filled concentric icosahedral shells. Here, we investigate the free energy landscape of these colloidal clusters as a function of the number of their constituent building blocks for system sizes up to several thousand particles. We find that minima in the free energy landscape, arising from the presence of filled, concentric shells, are significantly broadened. In contrast to their atomic analogues, colloidal clusters in spherical confinement can flexibly accommodate excess colloids by ordering icosahedrally in the cluster center while changing the structure near the cluster surface. In-between these magic number regions, the building blocks cannot arrange into filled shells. Instead, we observe that defects accumulate in a single wedge and therefore only affect a few tetrahedral grains of the cluster. We predict the existence of this wedge by simulation and confirm its presence in experiment using electron tomography. The introduction of the wedge minimizes the free energy penalty by confining defects to small regions within the cluster. In addition, the remaining ordered tetrahedral grains can relax internal strain by breaking icosahedral symmetry. Our findings demonstrate how multiple defect mechanisms collude to form the complex free energy landscape of hard sphere-like colloidal clusters.

cond-mat.soft↗

arXiv2020

Spontaneous Crystallization in Systems of Binary Hard Sphere Colloids

Computer simulations of the fluid-to-solid phase transition in the hard sphere system were instrumental for our understanding of crystallization processes. But while colloid experiments and theory have been predicting the stability of several binary hard sphere crystals for many years, simulations were not successful to confirm this phenomenon. Here, we report the growth of binary hard sphere crystals isostructural to Laves phases, AlB$_2$, and NaZn$_{13}$ in simulation directly from the fluid. We analyze particle kinetics during Laves phase growth using event-driven molecular dynamics simulations with and without swap moves that speed up diffusion. The crystallization process transitions from nucleation and growth to spinodal decomposition already deep within the fluid-solid coexistence regime. Finally, we present packing fraction-size ratio state diagrams in the vicinity of the stability regions of three binary crystals.

cond-mat.soft↗

arXiv2020

Effects of additives on oil displacement in nanocapillaries: a mesoscale simulation study

We performed mesoscale simulations in order to investigate the effects that additives, such as surfactants and polymers, have in the oil displacement process by water and brine injection. A Many-Body Dissipative Particle Dynamics (MDPD) model was parameterized in order to reproduce physical properties obtained either by experiments or Classical Molecular Dynamics (MD). The MDPD model was then employed to simulate the displacement of n-dodecane by water and brine, with surfactant concentrations ranging from 1 wt. % to 10 wt. % SDS and polymer concentration of 0.5 wt. % HPAM. We observed that while the additives may enter the capillary without clogging, specific combinations of surfactant concentrations and injection rates may lead to poor oil displacement. This result can be understood in terms of the balance between water-wall and (surface-mediated) water-oil interactions. As a consequence, our results show an effective reversal of the wettability character, from water-wet to oil-wet, as a function of the interface speed. We conclude by summarizing the implications such results have on the fluid-fluid displacements involving additives.

cond-mat.soft↗

arXiv2019

Efficient Equilibration of Hard Spheres with Newtonian Event Chains

An important task in the simulation of hard spheres and other hard particles is structure prediction via equilibration. Event-driven molecular dynamics is efficient because its Newtonian dynamics equilibrates fluctuations with the speed of sound. Monte Carlo simulation is efficient if performed with correlated position updates in event chains. Here, we combine the core concepts of molecular dynamics and event chains into a new algorithm involving Newtonian event chains. Measurements of the diffusion coefficient, nucleation rate, and melting speed demonstrate that Newtonian event chains outperform other algorithms. Newtonian event chains scale well to large systems and can be extended to anisotropic hard particles without approximations.

cond-mat.soft↗

arXiv2019

Complex Crystals from Size-disperse Spheres

Colloids are rarely perfectly uniform but follow a distribution of sizes, shapes, and charges. This dispersity can be inherent (static) or develop and change over time (dynamic). Despite a long history of research, the conditions under which non-uniform particles crystallize and which crystal forms is still not well understood. Here, we demonstrate that hard spheres with Gaussian radius distribution and dispersity up to 19% always crystallize if compressed slow enough, and they do so in surprisingly complex ways. This result is obtained by accelerating event-driven simulations with particle swap moves for static dispersity and particle resize moves for dynamic dispersity. Above 6% dispersity, AB$_2$ Laves, AB$_{13}$, and a region of Frank-Kasper phases are found. The Frank-Kasper region includes a quasicrystal approximant with Pearson symbol oS276. Our findings are relevant for ordering phenomena in soft matter and alloys.

cond-mat.soft↗

arXiv2018

Graphene-enabled, directed nanomaterial placement from solution for large-scale device integration

Controlled placement of nanomaterials at predefined locations with nanoscale precision remains among the most challenging problems that inhibit their large-scale integration in the field of semiconductor process technology. Methods based on surface functionalization have a drawback where undesired chemical modifications can occur and deteriorate the deposited material. The application of electric-field assisted placement techniques eliminates the element of chemical treatment; however, it requires an incorporation of conductive placement electrodes that limit the performance, scaling, and density of integrated electronic devices. Here, we report a method for electric-field assisted placement of solution-processed nanomaterials by using large-scale graphene layers featuring nanoscale deposition sites. The structured graphene layers are prepared via either transfer or synthesis on standard substrates, then are removed without residue once nanomaterial deposition is completed, yielding material assemblies with nanoscale resolution that cover surface areas larger than 1mm2. In order to demonstrate the broad applicability, we have assembled representative zero-, one-, and two-dimensional semiconductors at predefined substrate locations and integrated them into nanoelectronic devices. This graphene-based placement technique affords nanoscale resolution at wafer scale, and could enable mass manufacturing of nanoelectronics and optoelectronics involving a wide range of nanomaterials prepared via solution-based approaches.

physics.app-ph↗

arXiv2018

Room-Temperature Quantum-Confined Stark Effect in Atomically Thin Semiconductor

Electric field-controlled, two-dimensional (2D) exciton dynamics in transition metal dichalcogenide monolayers is a current research focus in condensed matter physics. We have experimentally investigated the spectral and temporal properties of the A-exciton in a molybdenum diselenide (MoSe2) monolayer under controlled variation of a vertical, electric dc field at room temperature. By using steady-state and time-resolved photoluminescence spectroscopies, we have observed dc field-induced spectral shifts and linewidth broadenings that are consistent with the shortening of the exciton's non-radiative lifetime due to field-induced dissociation. We discuss the implications of the results for future developments in nanoscale metrology and exploratory, optoelectronics technologies based on layered, 2D semiconductors.

cond-mat.mes-hall↗

arXiv2017

Non-Close-Packed Three-Dimensional Quasicrystals

Quasicrystals are frequently encountered in condensed matter. They are important candidates for equilibrium phases from the atomic scale to the nanoscale. Here, we investigate the computational self-assembly of four quasicrystals in a single model system of identical particles interacting with a tunable isotropic pair potential. We reproduce a known icosahedral quasicrystal and report a decagonal quasicrystal, a dodecagonal quasicrystal, and an octagonal quasicrystal. The quasicrystals have low coordination number or occur in systems with mesoscale density variations. We also report a network gel phase.

cond-mat.mtrl-sci↗

arXiv2017

The eShel Spectrograph: A Radial-velocity Tool at the Wise Observatory

The eShel, an off-the-shelf, fiber-fed echelle spectrograph ($R \approx 10,000$), was installed on the 1m telescope at the Wise observatory in Israel. We report the installation of the multi-order spectrograph, and describe our pipeline to extract stellar radial velocity from the obtained spectra. We also introduce a new algorithm---UNICOR, to remove radial-velocity systematics that can appear in some of the observed orders. We show that the system performance is close to the photon-noise limit for exposures with more than $10^7$ counts, with a precision that can get better than 200 m/s for F--K stars, for which the eShel spectral response is optimal. This makes the eShel at Wise a useful tool for studying spectroscopic binaries brighter than $m_V=11$. We demonstrate this capability with orbital solutions of two binaries from projects being performed at Wise.

astro-ph.IM↗

arXiv2017

Transport Phase Diagram and Anderson Localization in Hyperuniform Disordered Photonic Materials

Hyperuniform disordered photonic materials (HDPM) are spatially correlated dielectric structures with unconventional optical properties. They can be transparent to long-wavelength radiation while at the same time have isotropic band gaps in another frequency range. This phenomenon raises fundamental questions concerning photon transport through disordered media. While optical transparency is robust against recurrent multiple scattering, little is known about other transport regimes like diffusive multiple scattering or Anderson localization. Here we investigate band gaps, and we report Anderson localization in two-dimensional stealthy HDPM using numerical simulations of the density of states and optical transport statistics. To establish a unified view, we propose a transport phase diagram. Our results show that, depending only on the degree of correlation, a dielectric material can transition from localization behavior to a bandgap crossing an intermediate regime dominated by tunneling between weakly coupled states.

physics.optics↗

arXiv2016

Shape and symmetry determine two-dimensional melting transitions of hard regular polygons

The melting transition of two-dimensional (2D) systems is a fundamental problem in condensed matter and statistical physics that has advanced significantly through the application of computational resources and algorithms. 2D systems present the opportunity for novel phases and phase transition scenarios not observed in 3D systems, but these phases depend sensitively on the system and thus predicting how any given 2D system will behave remains a challenge. Here we report a comprehensive simulation study of the phase behavior near the melting transition of all hard regular polygons with $3\leq n\leq 14$ vertices using massively parallel Monte Carlo simulations of up to one million particles. By investigating this family of shapes, we show that the melting transition depends upon both particle shape and symmetry considerations, which together can predict which of three different melting scenarios will occur for a given $n$. We show that systems of polygons with as few as seven edges behave like hard disks; they melt continuously from a solid to a hexatic fluid and then undergo a first-order transition from the hexatic phase to the fluid phase. We show that this behavior, which holds for all $7\leq n\leq 14$, arises from weak entropic forces among the particles. Strong directional entropic forces align polygons with fewer than seven edges and impose local order in the fluid. These forces can enhance or suppress the discontinuous character of the transition depending on whether the local order in the fluid is compatible with the local order in the solid. As a result, systems of triangles, squares, and hexagons exhibit a KTHNY-type continuous transition between fluid and hexatic, tetratic, and hexatic phases, respectively, and a continuous transition from the appropriate "x"-atic to the solid. [abstract truncated due to arxiv length limitations].

cond-mat.soft↗

arXiv2016

A metric for wettability at the nanoscale

Wettability is the affinity of a liquid for a solid surface. For energetic reasons, macroscopic drops of liquid are nearly spherical away from interfaces with solids, and any local deformations due to molecular-scale surface interactions are negligible. Studies of wetting phenomena, therefore, typically assume that a liquid on a surface adopts the shape of a spherical cap. The degree of wettability is then captured by the contact angle where the liquid-vapor interface meets the solid-liquid interface. As droplet volumes shrink to the scale of attoliters, however, surface interactions become significant, and droplets gradually assume distorted shapes that no longer comply with our conventional, macroscopic conception of a drop. In this regime, the contact angle becomes ambiguous, and it is unclear how to parametrize a liquid's affinity for a surface. A scalable metric for quantifying wettability is needed, especially given the emergence of technologies exploiting liquid-solid interactions at the nanoscale. Here we combine nanoscale experiments with molecular-level simulation to study the breakdown of spherical droplet shapes at small length scales. We demonstrate how measured droplet topographies increasingly reveal non-spherical features as volumes shrink, in agreement with theoretical predictions. Ultimately, the nanoscale liquid flattens out to form layer-like molecular assemblies, instead of droplets, at the solid surface. For the lack of a consistent contact angle at small scales, we introduce a droplet's adsorption energy density as a new metric for a liquid's affinity for a surface. We discover that extrapolating the macroscopic idealization of a drop to the nanoscale, though it does not geometrically resemble a realistic droplet, can nonetheless recover its adsorption energy if line tension is properly included.

cond-mat.mes-hall↗

arXiv2016

The Role of Short-Range Order and Hyperuniformity in the Formation of Band Gaps in Disordered Photonic Materials

We study photonic band gap formation in two-dimensional high refractive index disordered materials where the dielectric structure is derived from packing disks in real and reciprocal space. Numerical calculations of the photonic density of states demonstrate the presence of a band gap for all polarizations in both cases. We find that the band gap width is controlled by the increase in positional correlation inducing short-range order and hyperuniformity concurrently. Our findings suggest that the optimization of short-range order, in particular the tailoring of Bragg scattering at the isotropic Brillouin zone, are of key importance for designing disordered PBG materials.

physics.optics↗

arXiv2015

Fast radio bursts: the observational case for a Galactic origin

There are by now ten published detections of fast radio bursts (FRBs), single bright GHz-band millisecond pulses of unknown origin. Proposed explanations cover a broad range from exotic processes at cosmological distances to atmospheric and terrestrial sources. Loeb et al. have previously suggested that FRB sources could be nearby flare stars, and pointed out the presence of a W-UMa-type contact binary within the beam of one out of three FRB fields that they examined. Using time-domain optical photometry and spectroscopy, we now find possible flare stars in additional FRB fields, with one to three such cases among eight FRB fields studied. We evaluate the chance probabilities of these possible associations to be in the range 0.1% to 9%, depending on the input assumptions. Further, we re-analyze the probability that two FRBs recently discovered 3 years apart within the same radio beam are unrelated. Contrary to other claims, we conclude with 99% confidence that the two events are from the same repeating source. The different dispersion measures between the two bursts then rule out a cosmological origin for the dispersion measure, but are consistent with the flare-star scenario with a varying plasma blanket between bursts. Finally, we review some theoretical objections that have been raised against a local flare-star FRB origin, and show that they are incorrect.

astro-ph.SR↗

arXiv2015

Controlling Chirality of Entropic Crystals

Colloidal crystal structures with complexity and diversity rivaling atomic and molecular crystals have been predicted and obtained for hard particles by entropy maximization. However, so far homochiral colloidal crystals, which are candidates for photonic metamaterials, are absent. Using Monte Carlo simulations we show that chiral polyhedra exhibiting weak directional entropic forces self-assemble either an achiral crystal or a chiral crystal with limited control over the crystal handedness. Building blocks with stronger faceting exhibit higher selectivity and assemble a chiral crystal with handedness uniquely determined by the particle chirality. Tuning the strength of directional entropic forces by means of particle rounding or the use of depletants allows for reconfiguration between achiral and homochiral crystals. We rationalize our findings by quantifying the chirality strength of each particle, both from particle geometry and potential of mean force and torque diagrams.

cond-mat.soft↗

arXiv2015

Power dissipation and electrical breakdown in black phosphorus

We report operating temperatures and heating coefficients measured in a multi-layer black phosphorus device as a function of injected electrical power. By combining micro-Raman spectroscopy and electrical transport measurements, we have observed a linear temperature increase up to 600K at a power dissipation rate of 0.896Kμm^3/mW. By further increasing the bias voltage, we determined the threshold power and temperature for electrical breakdown and analyzed the fracture in the black phosphorus layer that caused the device failure by means of scanning electron microscopy and atomic force microscopy. The results will benefit the research and development of electronics and optoelectronics based on novel two-dimensional materials.

cond-mat.mtrl-sci↗