Melting dynamics of large ice balls in a turbulent swirling flow

We study the melting dynamics of large ice balls in a turbulent von Karman flow at very high Reynolds number. Using an optical shadowgraphy setup, we record the time evolution of particle sizes. We study the heat transfer as a function of the particle scale Reynolds number for three cases: fixed ice balls melting in a region of strong turbulence with zero mean flow, fixed ice balls melting under the action of a strong mean flow with lower fluctuations, and ice balls freely advected in the whole flow. For the fixed particles cases, heat transfer is observed to be much stronger than in laminar flows, the Nusselt number behaving as a power law of the Reynolds number of exponent 0.8. For freely advected ice balls, the turbulent transfer is further enhanced and the Nusselt number is proportional to the Reynolds number. The surface heat flux is then independent of the particles size, leading to an ultimate regime of heat transfer reached when the thermal boundary layer is fully turbulent

Entanglement Measures for Single- and Multi-Reference Correlation Effects

Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to the correlation energy can facilitate the decision regarding the optimum quantum chemical method of choice. We propose concepts from quantum information theory as orbital entanglement measures that allow us to evaluate the single- and multi-reference character of any molecular structure in a given orbital basis set. By studying these measures we can detect possible artifacts of small active spaces.Comment: 14 pages, 4 figure

Extending indoor open street mapping environments to navigable 3D citygml building models: Emergency response assessment

© Authors 2018. Disaster scenarios in high-rise buildings such as the Address Downtown, Dubai or Grenfell Tower, London have showed ones again the importance of data information availability for emergency management in buildings. 3D visualization of indoor routing services using extensive and high quality geographic data sources is essential for spatial analysis in emergency responses. In order to facilitate emergency response simulations, a combination of geometrical, graphical and semantic information is essential. Successful and efficient emergency evacuation responses is facilitated by the availability of both digital static and dynamic information of the incident site. However, interruptions may be encountered with the availability of dynamic data, where static data developed using indoor navigation ontologies serve as an alternative to inform the first responders. Thus, it is necessary to obtain a firm, interactive and quasi-realistic virtual simulation of the building environments. Voxelized CityGML models imported into voxel based hazard simulation systems fits well into the simulation algorithm requirements (Groger et al., 2008; Moreno et.al, 2010). Therefore, the research investigates an alternative platform for generating CityGML spatial analysis models. LoD4 models are developed using Computer Aided Design (Auto CAD) 2D files, crowdsourced geo-data (OpenStreetMap) and open source tools. A combination of software packages is utilized for 3D reconstruction of building interiors. This process is achieved through a Java application developed by researchers at Heidelberg University. Conclusions drawn from the research validate the 3D CityGML model generation process as an international standard to effectively enhance the outcome of emergency evacuation simulations of high rise buildings

Tensor Product Approximation (DMRG) and Coupled Cluster method in Quantum Chemistry

We present the Copupled Cluster (CC) method and the Density matrix Renormalization Grooup (DMRG) method in a unified way, from the perspective of recent developments in tensor product approximation. We present an introduction into recently developed hierarchical tensor representations, in particular tensor trains which are matrix product states in physics language. The discrete equations of full CI approximation applied to the electronic Schr\"odinger equation is casted into a tensorial framework in form of the second quantization. A further approximation is performed afterwards by tensor approximation within a hierarchical format or equivalently a tree tensor network. We establish the (differential) geometry of low rank hierarchical tensors and apply the Driac Frenkel principle to reduce the original high-dimensional problem to low dimensions. The DMRG algorithm is established as an optimization method in this format with alternating directional search. We briefly introduce the CC method and refer to our theoretical results. We compare this approach in the present discrete formulation with the CC method and its underlying exponential parametrization.Comment: 15 pages, 3 figure

TWO-GRAPH BUILDING INTERIOR REPRESENTATION for EMERGENCY RESPONSE APPLICATIONS

Nowadays, in a rapidly developing urban environment with bigger and higher public buildings, disasters causing emergency situations and casualties are unavoidable. Preparedness and quick response are crucial issues saving human lives. Available information about an emergency scene, such as a building structure, helps for decision making and organizing rescue operations. Models supporting decision-making should be available in real, or near-real, time. Thus, good quality models that allow implementation of automated methods are highly desirable. This paper presents details of the recently developed method for automated generation of variable density navigable networks in a 3D indoor environment, including a full 3D topological model, which may be used not only for standard navigation but also for finding safe routes and simulating hazard and phenomena associated with disasters such as fire spread and heat transfer.This research/publication was made possible by a National Priority Research Program NPRP award [NPRP-06-1208-2-492] from the Qatar National Research Fund (a member of The Qatar Foundation). The statements made herein are solely the responsibility of the authors.Scopu

Accurate ab initio spin densities

We present an approach for the calculation of spin density distributions for molecules that require very large active spaces for a qualitatively correct description of their electronic structure. Our approach is based on the density-matrix renormalization group (DMRG) algorithm to calculate the spin density matrix elements as basic quantity for the spatially resolved spin density distribution. The spin density matrix elements are directly determined from the second-quantized elementary operators optimized by the DMRG algorithm. As an analytic convergence criterion for the spin density distribution, we employ our recently developed sampling-reconstruction scheme [J. Chem. Phys. 2011, 134, 224101] to build an accurate complete-active-space configuration-interaction (CASCI) wave function from the optimized matrix product states. The spin density matrix elements can then also be determined as an expectation value employing the reconstructed wave function expansion. Furthermore, the explicit reconstruction of a CASCI-type wave function provides insights into chemically interesting features of the molecule under study such as the distribution of $\alpha$- and $\beta$-electrons in terms of Slater determinants, CI coefficients, and natural orbitals. The methodology is applied to an iron nitrosyl complex which we have identified as a challenging system for standard approaches [J. Chem. Theory Comput. 2011, 7, 2740].Comment: 37 pages, 13 figure

Acceptor binding energies in GaN and AlN

We employ effective mass theory for degenerate hole-bands to calculate the acceptor binding energies for Be, Mg, Zn, Ca, C and Si substitutional acceptors in GaN and AlN. The calculations are performed through the 6$\times$6 Rashba-Sheka-Pikus and the Luttinger-Kohn matrix Hamiltonians for wurtzite (WZ) and zincblende (ZB) crystal phases, respectively. An analytic representation for the acceptor pseudopotential is used to introduce the specific nature of the impurity atoms. The energy shift due to polaron effects is also considered in this approach. The ionization energy estimates are in very good agreement with those reported experimentally in WZ-GaN. The binding energies for ZB-GaN acceptors are all predicted to be shallower than the corresponding impurities in the WZ phase. The binding energy dependence upon the crystal field splitting in WZ-GaN is analyzed. Ionization levels in AlN are found to have similar `shallow' values to those in GaN, but with some important differences, which depend on the band structure parameterizations, especially the value of crystal field splitting used.Comment: REVTEX file - 1 figur

LRP5 and LRP6 Are Not Required for Protective Antigen–Mediated Internalization or Lethality of Anthrax Lethal Toxin

Anthrax toxin (AnTx) plays a key role in the pathogenesis of anthrax. AnTx is composed of three proteins: protective antigen (PA), edema factor, and lethal factor (LF). PA is not toxic but serves to bind cells and translocate the toxic edema factor or LF moieties to the cytosol. Recently, the low-density lipoprotein receptor–related protein LRP6 has been reported to mediate internalization and lethality of AnTx. Based on its similarity to LRP6, we hypothesized that LRP5 may also play a role in cellular uptake of AnTx. We assayed PA-dependent uptake of anthrax LF or a cytotoxic LF fusion protein (FP59) in cells and mice harboring targeted deletions of Lrp5 or Lrp6. Unexpectedly, we observed that uptake was unaltered in the presence or absence of either Lrp5 or Lrp6 expression. Moreover, we observed efficient PA-mediated uptake into anthrax toxin receptor (ANTXR)–deficient Chinese hamster ovary cells (PR230) that had been stably engineered to express either human ANTXR1 or human ANTXR2 in the presence or absence of siRNA specific for LRP5 or LRP6. Our results demonstrate that neither LRP5 nor LRP6 is necessary for PA-mediated internalization or lethality of anthrax lethal toxin

Dissecting the bond-formation process of d(10)-metal-ethene complexes with multireference approaches

The bonding mechanism of ethene to a nickel or palladium center is studied by the density matrix renormalization group algorithm, the complete active space self consistent field method, coupled cluster theory, and density functional theory. Specifically, we focus on the interaction between the metal atom and bis-ethene ligands in perpendicular and parallel orientations. The bonding situation in these structural isomers is further scrutinized using energy decomposition analysis and quantum information theory. Our study highlights the fact that when two ethene ligands are oriented perpendicular to each other, the complex is stabilized by the metal-to-ligand double-back-bonding mechanism. Moreover, we demonstrate that nickel-ethene complexes feature a stronger and more covalent interaction between the ligands and the metal center than palladium-ethene compounds with similar coordination spheres

Consequences of local gauge symmetry in empirical tight-binding theory

A method for incorporating electromagnetic fields into empirical tight-binding theory is derived from the principle of local gauge symmetry. Gauge invariance is shown to be incompatible with empirical tight-binding theory unless a representation exists in which the coordinate operator is diagonal. The present approach takes this basis as fundamental and uses group theory to construct symmetrized linear combinations of discrete coordinate eigenkets. This produces orthogonal atomic-like "orbitals" that may be used as a tight-binding basis. The coordinate matrix in the latter basis includes intra-atomic matrix elements between different orbitals on the same atom. Lattice gauge theory is then used to define discrete electromagnetic fields and their interaction with electrons. Local gauge symmetry is shown to impose strong restrictions limiting the range of the Hamiltonian in the coordinate basis. The theory is applied to the semiconductors Ge and Si, for which it is shown that a basis of 15 orbitals per atom provides a satisfactory description of the valence bands and the lowest conduction bands. Calculations of the dielectric function demonstrate that this model yields an accurate joint density of states, but underestimates the oscillator strength by about 20% in comparison to a nonlocal empirical pseudopotential calculation.Comment: 23 pages, 7 figures, RevTeX4; submitted to Phys. Rev.