Search results for "POLE"
showing 10 items of 1981 documents
Explicit Characterization of Inclusions in Electrical Impedance Tomography
2001
In electrical impedance tomography one seeks to recover the spatial conductivity distribution inside a body from knowledge of the Neumann--Dirichlet map. In many practically relevant situations the conductivity is smooth apart from some inhomogeneities where the conductivity jumps to a higher or lower value. An explicit characterization of these inclusions is developed in this paper. To this end a class of dipole-like indicator functions is introduced, for which one has to check whether their boundary values are contained in the range of an operator determined by the measured Neumann--Dirichlet map. It is shown that this holds true if and only if the dipole singularity lies inside the inhom…
An automatic L1-based regularization method for the analysis of FFC dispersion profiles with quadrupolar peaks
2023
Fast Field-Cycling Nuclear Magnetic Resonance relaxometry is a non-destructive technique to investigate molecular dynamics and structure of systems having a wide range of ap- plications such as environment, biology, and food. Besides a considerable amount of liter- ature about modeling and application of such technique in specific areas, an algorithmic approach to the related parameter identification problem is still lacking. We believe that a robust algorithmic approach will allow a unified treatment of different samples in several application areas. In this paper, we model the parameters identification problem as a con- strained L 1 -regularized non-linear least squares problem. Following…
Charge-density analysis of 1-nitroindoline: refinement quality using free R factors and restraints
2011
Nitramines and related N-nitro compounds have attracted significant attention owing to their use in rocket fuel and as explosives. The charge density of 1-nitroindoline was determined experimentally and from theoretical calculations. Electron-density refinements were performed using the multipolar atom formalism. In order to design the ideal restraint strategy for the charge-density parameters, R-free analyses were performed involving a series of comprehensive refinements. Different weights were applied to the charge-density restraints, namely the similarity between chemically equivalent atoms and local symmetry. Additionally, isotropic thermal motion and an anisotropic model calculated by …
Magnetic fields in heavy ion collisions: flow and charge transport
2020
At the earliest times after a heavy-ion collision, the magnetic field created by the spectator nucleons will generate an extremely strong, albeit rapidly decreasing in time, magnetic field. The impact of this magnetic field may have detectable consequences, and is believed to drive anomalous transport effects like the Chiral Magnetic Effect (CME). We detail an exploratory study on the effects of a dynamical magnetic field on the hydrodynamic medium created in the collisions of two ultrarelativistic heavy-ions, using the framework of numerical ideal MagnetoHydroDynamics (MHD) with the ECHO-QGP code. In this study, we consider a magnetic field captured in a conducting medium, where the conduc…
GROMEX: A Scalable and Versatile Fast Multipole Method for Biomolecular Simulation
2020
Atomistic simulations of large biomolecular systems with chemical variability such as constant pH dynamic protonation offer multiple challenges in high performance computing. One of them is the correct treatment of the involved electrostatics in an efficient and highly scalable way. Here we review and assess two of the main building blocks that will permit such simulations: (1) An electrostatics library based on the Fast Multipole Method (FMM) that treats local alternative charge distributions with minimal overhead, and (2) A $λ$-dynamics module working in tandem with the FMM that enables various types of chemical transitions during the simulation. Our $λ$-dynamics and FMM implementations d…
Mass Spectrometry in Food Quality and Safety
2015
Abstract In recent years, mass spectrometry has gained a wide recognition as a selective and fast technique for the analysis and assessment of a wide range of food products. The state of the art in the determination of safety and quality of food is presented to illustrate the capability of this technique for classification and grading, defect and disease detection, distribution and visualization of chemical attributes, and evaluations of overall quality of meat, fish, fruits, vegetables, and other food products. The features of mass spectrometry for each category were summarized in the aspects of the investigated quality and safety attributes, the used systems (triple quadrupole, quadrupole…
Local Interactions and the Global City Metropolization in Warsaw
2002
A number of the world's large cities are taking on increasing economic importance in the international arenas because they concentrate high-order activities This metropolization process is a result of the changes occurring in the emerging post-industrial economy, i.e. the rise of services and information. It is based on the combination of proximity interactions and global interactions and it is characterized both by a specific internal spatial pattern and by a large outside area of influence. Since the transition period, services, and particularly high-order services, have grown more rapidly in Poland than in EU countries, as if a catching-up process has been underway. A large part of these…
Thermal Expansion in Small Metal Clusters and its Impact on the Electric Polarizability
2000
The thermal expansion coefficients of $\mathrm{Na}_{N}$ clusters with $8 \le N \le 40$ and $\mathrm{Al}_{7}$, $\mathrm{Al}_{13}^-$ and $\mathrm{Al}_{14}^-$ are obtained from {\it ab initio} Born-Oppenheimer LDA molecular dynamics. Thermal expansion of small metal clusters is considerably larger than that in the bulk and size-dependent. We demonstrate that the average static electric dipole polarizability of Na clusters depends linearly on the mean interatomic distance and only to a minor extent on the detailed ionic configuration when the overall shape of the electron density is enforced by electronic shell effects. The polarizability is thus a sensitive indicator for thermal expansion. We …
Magnetoelectric effect in mixed valency oxides mediated by charge carriers
2008
We show that the presence of free carriers in a substance can generate the multiferroic behavior. Namely, if the substance has mixed-valence ions, which can supply free carriers and have electric dipole and spin moments, all three types of long-range order (ferromagnetic, ferroelectric and magnetoelectric (ME)) can occur at low temperature. The physical origin of the effect is that charge carriers can mediate the multiferroic behavior via spin - spin (RKKY), dipole-dipole and dipole - spin interactions. Our estimate of the interaction magnitude shows that there exist an optimal carrier concentration, at which the strength of ME interaction is maximal and comparable to that of spin-spin RKKY…
Manifestation of dipole-induced disorder in self-assembly of ferroelectric and ferromagnetic nanocubes
2019
The authors thank Marjeta Maˇcek Kržmanc for many useful discussions. The financial support of M-ERA.NET Project Har-vEnPiez (Innovative nano-materials and architectures for integrated piezoelectric energy harvesting applications) is gratefully acknowledged. D.Z. acknowledges the support of the postdoctoral research program at the University of Latvia (Project No. 1.1.1.2/VIAA/1/16/072). The computing time of the LASC cluster was provided by the Institute of Solid State Physics (ISSP).