Communication: Calculation of interatomic forces and optimization of molecular geometry with auxiliary-field quantum Monte Carlo

Science.gov (United States)

Motta, Mario; Zhang, Shiwei

2018-05-01

We propose an algorithm for accurate, systematic, and scalable computation of interatomic forces within the auxiliary-field quantum Monte Carlo (AFQMC) method. The algorithm relies on the Hellmann-Feynman theorem and incorporates Pulay corrections in the presence of atomic orbital basis sets. We benchmark the method for small molecules by comparing the computed forces with the derivatives of the AFQMC potential energy surface and by direct comparison with other quantum chemistry methods. We then perform geometry optimizations using the steepest descent algorithm in larger molecules. With realistic basis sets, we obtain equilibrium geometries in agreement, within statistical error bars, with experimental values. The increase in computational cost for computing forces in this approach is only a small prefactor over that of calculating the total energy. This paves the way for a general and efficient approach for geometry optimization and molecular dynamics within AFQMC.

Hyperbolic geometry

CERN Document Server

Iversen, Birger

1992-01-01

Although it arose from purely theoretical considerations of the underlying axioms of geometry, the work of Einstein and Dirac has demonstrated that hyperbolic geometry is a fundamental aspect of modern physics

Geometry and its applications

CERN Document Server

Meyer, Walter J

2006-01-01

Meyer''s Geometry and Its Applications, Second Edition, combines traditional geometry with current ideas to present a modern approach that is grounded in real-world applications. It balances the deductive approach with discovery learning, and introduces axiomatic, Euclidean geometry, non-Euclidean geometry, and transformational geometry. The text integrates applications and examples throughout and includes historical notes in many chapters. The Second Edition of Geometry and Its Applications is a significant text for any college or university that focuses on geometry''s usefulness in other disciplines. It is especially appropriate for engineering and science majors, as well as future mathematics teachers.* Realistic applications integrated throughout the text, including (but not limited to): - Symmetries of artistic patterns- Physics- Robotics- Computer vision- Computer graphics- Stability of architectural structures- Molecular biology- Medicine- Pattern recognition* Historical notes included in many chapters...

Dual reorientation relaxation routes of water molecules in oxyanion’s hydration shell: A molecular geometry perspective

Energy Technology Data Exchange (ETDEWEB)

Xie, Wen Jun; Yang, Yi Isaac; Gao, Yi Qin, E-mail: gaoyq@pku.edu.cn [Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering and Biodynamic Optical Imaging Center, Peking University, Beijing 100871 (China)

2015-12-14

In this study, we examine how complex ions such as oxyanions influence the dynamic properties of water and whether differences exist between simple halide anions and oxyanions. Nitrate anion is taken as an example to investigate the hydration properties of oxyanions. Reorientation relaxation of its hydration water can occur through two different routes: water can either break its hydrogen bond with the nitrate to form one with another water or switch between two oxygen atoms of the same nitrate. The latter molecular mechanism increases the residence time of oxyanion’s hydration water and thus nitrate anion slows down the translational motion of neighbouring water. But it is also a “structure breaker” in that it accelerates the reorientation relaxation of hydration water. Such a result illustrates that differences do exist between the hydration of oxyanions and simple halide anions as a result of different molecular geometries. Furthermore, the rotation of the nitrate solute is coupled with the hydrogen bond rearrangement of its hydration water. The nitrate anion can either tilt along the axis perpendicularly to the plane or rotate in the plane. We find that the two reorientation relaxation routes of the hydration water lead to different relaxation dynamics in each of the two above movements of the nitrate solute. The current study suggests that molecular geometry could play an important role in solute hydration and dynamics.

Dual reorientation relaxation routes of water molecules in oxyanion’s hydration shell: A molecular geometry perspective

International Nuclear Information System (INIS)

Xie, Wen Jun; Yang, Yi Isaac; Gao, Yi Qin

2015-01-01

In this study, we examine how complex ions such as oxyanions influence the dynamic properties of water and whether differences exist between simple halide anions and oxyanions. Nitrate anion is taken as an example to investigate the hydration properties of oxyanions. Reorientation relaxation of its hydration water can occur through two different routes: water can either break its hydrogen bond with the nitrate to form one with another water or switch between two oxygen atoms of the same nitrate. The latter molecular mechanism increases the residence time of oxyanion’s hydration water and thus nitrate anion slows down the translational motion of neighbouring water. But it is also a “structure breaker” in that it accelerates the reorientation relaxation of hydration water. Such a result illustrates that differences do exist between the hydration of oxyanions and simple halide anions as a result of different molecular geometries. Furthermore, the rotation of the nitrate solute is coupled with the hydrogen bond rearrangement of its hydration water. The nitrate anion can either tilt along the axis perpendicularly to the plane or rotate in the plane. We find that the two reorientation relaxation routes of the hydration water lead to different relaxation dynamics in each of the two above movements of the nitrate solute. The current study suggests that molecular geometry could play an important role in solute hydration and dynamics

On the geometry dependence of molecular dimer spectra with an application to aggregates of perylene bisimide

International Nuclear Information System (INIS)

Seibt, J.; Marquetand, P.; Engel, Volker; Chen, Z.; Dehm, V.; Wuerthner, F.

2006-01-01

We study spectroscopic properties of molecular dimers coupled by dipole-dipole interactions within the framework of time-dependent quantum mechanics. A systematic variation of the dimer geometry allows to establish relationships between the latter and structures in the absorption spectrum. The theoretical model is constructed with the purpose to characterize the changes in absorption and emission properties arising upon aggregation of perylene bisimides. Measured and calculated spectra are compared, thereby addressing the question if a simple exciton model is capable to describe excited state properties of nanoaggregates of these molecules

FTIR and FT-Raman spectra and density functional computations of the vibrational spectra, molecular geometry and atomic charges of the biomolecule: 5-bromouracil

Czech Academy of Sciences Publication Activity Database

Rastogi, V.K.; Palafox, M. A.; Mittal, L.; Peica, N.; Keifer, W.; Lang, Kamil; Ojha, S.P.

2007-01-01

Roč. 38, č. 10 (2007), s. 1227-1241 ISSN 0377-0486 Institutional research plan: CEZ:AV0Z40320502 Keywords : FTIR and FT-Raman spectra * density functional computations * molecular geometry Subject RIV: CA - Inorganic Chemistry Impact factor: 3.514, year: 2007

Theoretical investigation on current-voltage characteristics in all-carbon molecular device with different contact geometries

International Nuclear Information System (INIS)

Ye Fuqiu; Fan Zhiqiang; He Jun; Peng Jun; Tang Liming

2012-01-01

Applying nonequilibrium Green's functions in combination with the first-principles density-functional theory, we investigate electronic transport properties of an all-carbon molecular device consisting of one phenalenyl molecule and two zigzag graphene nanoribbons. The results show that the electronic transport properties are strongly dependent on the contact geometry and device's currents can drop obviously when the connect sites change from second-nearest sites from the central atom of the molecule (S site) to third-nearest sites from the central atom of the molecule (T site). More importantly, the negative differential resistance behavior is only observed on the negative bias region when the molecule connects the graphene nanoribbons through two T sites.

Programmable molecular recognition based on the geometry of DNA nanostructures.

Science.gov (United States)

Woo, Sungwook; Rothemund, Paul W K

2011-07-10

From ligand-receptor binding to DNA hybridization, molecular recognition plays a central role in biology. Over the past several decades, chemists have successfully reproduced the exquisite specificity of biomolecular interactions. However, engineering multiple specific interactions in synthetic systems remains difficult. DNA retains its position as the best medium with which to create orthogonal, isoenergetic interactions, based on the complementarity of Watson-Crick binding. Here we show that DNA can be used to create diverse bonds using an entirely different principle: the geometric arrangement of blunt-end stacking interactions. We show that both binary codes and shape complementarity can serve as a basis for such stacking bonds, and explore their specificity, thermodynamics and binding rules. Orthogonal stacking bonds were used to connect five distinct DNA origami. This work, which demonstrates how a single attractive interaction can be developed to create diverse bonds, may guide strategies for molecular recognition in systems beyond DNA nanostructures.

Spinning geometry = Twisted geometry

International Nuclear Information System (INIS)

Freidel, Laurent; Ziprick, Jonathan

2014-01-01

It is well known that the SU(2)-gauge invariant phase space of loop gravity can be represented in terms of twisted geometries. These are piecewise-linear-flat geometries obtained by gluing together polyhedra, but the resulting geometries are not continuous across the faces. Here we show that this phase space can also be represented by continuous, piecewise-flat three-geometries called spinning geometries. These are composed of metric-flat three-cells glued together consistently. The geometry of each cell and the manner in which they are glued is compatible with the choice of fluxes and holonomies. We first remark that the fluxes provide each edge with an angular momentum. By studying the piecewise-flat geometries which minimize edge lengths, we show that these angular momenta can be literally interpreted as the spin of the edges: the geometries of all edges are necessarily helices. We also show that the compatibility of the gluing maps with the holonomy data results in the same conclusion. This shows that a spinning geometry represents a way to glue together the three-cells of a twisted geometry to form a continuous geometry which represents a point in the loop gravity phase space. (paper)

Validation and extraction of molecular-geometry information from small-molecule databases.

Science.gov (United States)

Long, Fei; Nicholls, Robert A; Emsley, Paul; Graǽulis, Saulius; Merkys, Andrius; Vaitkus, Antanas; Murshudov, Garib N

2017-02-01

A freely available small-molecule structure database, the Crystallography Open Database (COD), is used for the extraction of molecular-geometry information on small-molecule compounds. The results are used for the generation of new ligand descriptions, which are subsequently used by macromolecular model-building and structure-refinement software. To increase the reliability of the derived data, and therefore the new ligand descriptions, the entries from this database were subjected to very strict validation. The selection criteria made sure that the crystal structures used to derive atom types, bond and angle classes are of sufficiently high quality. Any suspicious entries at a crystal or molecular level were removed from further consideration. The selection criteria included (i) the resolution of the data used for refinement (entries solved at 0.84 Å resolution or higher) and (ii) the structure-solution method (structures must be from a single-crystal experiment and all atoms of generated molecules must have full occupancies), as well as basic sanity checks such as (iii) consistency between the valences and the number of connections between atoms, (iv) acceptable bond-length deviations from the expected values and (v) detection of atomic collisions. The derived atom types and bond classes were then validated using high-order moment-based statistical techniques. The results of the statistical analyses were fed back to fine-tune the atom typing. The developed procedure was repeated four times, resulting in fine-grained atom typing, bond and angle classes. The procedure will be repeated in the future as and when new entries are deposited in the COD. The whole procedure can also be applied to any source of small-molecule structures, including the Cambridge Structural Database and the ZINC database.

Differential geometry based multiscale models.

Science.gov (United States)

Wei, Guo-Wei

2010-08-01

Large chemical and biological systems such as fuel cells, ion channels, molecular motors, and viruses are of great importance to the scientific community and public health. Typically, these complex systems in conjunction with their aquatic environment pose a fabulous challenge to theoretical description, simulation, and prediction. In this work, we propose a differential geometry based multiscale paradigm to model complex macromolecular systems, and to put macroscopic and microscopic descriptions on an equal footing. In our approach, the differential geometry theory of surfaces and geometric measure theory are employed as a natural means to couple the macroscopic continuum mechanical description of the aquatic environment with the microscopic discrete atomistic description of the macromolecule. Multiscale free energy functionals, or multiscale action functionals are constructed as a unified framework to derive the governing equations for the dynamics of different scales and different descriptions. Two types of aqueous macromolecular complexes, ones that are near equilibrium and others that are far from equilibrium, are considered in our formulations. We show that generalized Navier-Stokes equations for the fluid dynamics, generalized Poisson equations or generalized Poisson-Boltzmann equations for electrostatic interactions, and Newton's equation for the molecular dynamics can be derived by the least action principle. These equations are coupled through the continuum-discrete interface whose dynamics is governed by potential driven geometric flows. Comparison is given to classical descriptions of the fluid and electrostatic interactions without geometric flow based micro-macro interfaces. The detailed balance of forces is emphasized in the present work. We further extend the proposed multiscale paradigm to micro-macro analysis of electrohydrodynamics, electrophoresis, fuel cells, and ion channels. We derive generalized Poisson-Nernst-Planck equations that are

Differential Geometry Based Multiscale Models

Science.gov (United States)

Wei, Guo-Wei

2010-01-01

Large chemical and biological systems such as fuel cells, ion channels, molecular motors, and viruses are of great importance to the scientific community and public health. Typically, these complex systems in conjunction with their aquatic environment pose a fabulous challenge to theoretical description, simulation, and prediction. In this work, we propose a differential geometry based multiscale paradigm to model complex macromolecular systems, and to put macroscopic and microscopic descriptions on an equal footing. In our approach, the differential geometry theory of surfaces and geometric measure theory are employed as a natural means to couple the macroscopic continuum mechanical description of the aquatic environment with the microscopic discrete atom-istic description of the macromolecule. Multiscale free energy functionals, or multiscale action functionals are constructed as a unified framework to derive the governing equations for the dynamics of different scales and different descriptions. Two types of aqueous macromolecular complexes, ones that are near equilibrium and others that are far from equilibrium, are considered in our formulations. We show that generalized Navier–Stokes equations for the fluid dynamics, generalized Poisson equations or generalized Poisson–Boltzmann equations for electrostatic interactions, and Newton's equation for the molecular dynamics can be derived by the least action principle. These equations are coupled through the continuum-discrete interface whose dynamics is governed by potential driven geometric flows. Comparison is given to classical descriptions of the fluid and electrostatic interactions without geometric flow based micro-macro interfaces. The detailed balance of forces is emphasized in the present work. We further extend the proposed multiscale paradigm to micro-macro analysis of electrohydrodynamics, electrophoresis, fuel cells, and ion channels. We derive generalized Poisson–Nernst–Planck equations that

Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries.

Science.gov (United States)

Brorsen, Kurt R; Yang, Yang; Hammes-Schiffer, Sharon

2017-08-03

Nuclear quantum effects such as zero point energy play a critical role in computational chemistry and often are included as energetic corrections following geometry optimizations. The nuclear-electronic orbital (NEO) multicomponent density functional theory (DFT) method treats select nuclei, typically protons, quantum mechanically on the same level as the electrons. Electron-proton correlation is highly significant, and inadequate treatments lead to highly overlocalized nuclear densities. A recently developed electron-proton correlation functional, epc17, has been shown to provide accurate nuclear densities for molecular systems. Herein, the NEO-DFT/epc17 method is used to compute the proton affinities for a set of molecules and to examine the role of nuclear quantum effects on the equilibrium geometry of FHF - . The agreement of the computed results with experimental and benchmark values demonstrates the promise of this approach for including nuclear quantum effects in calculations of proton affinities, pK a 's, optimized geometries, and reaction paths.

Fundamental concepts of geometry

CERN Document Server

Meserve, Bruce E

1983-01-01

Demonstrates relationships between different types of geometry. Provides excellent overview of the foundations and historical evolution of geometrical concepts. Exercises (no solutions). Includes 98 illustrations.

General Geometry and Geometry of Electromagnetism

OpenAIRE

Shahverdiyev, Shervgi S.

2002-01-01

It is shown that Electromagnetism creates geometry different from Riemannian geometry. General geometry including Riemannian geometry as a special case is constructed. It is proven that the most simplest special case of General Geometry is geometry underlying Electromagnetism. Action for electromagnetic field and Maxwell equations are derived from curvature function of geometry underlying Electromagnetism. And it is shown that equation of motion for a particle interacting with electromagnetic...

Emergence of fractal geometry on the surface of human cervical epithelial cells during progression towards cancer

International Nuclear Information System (INIS)

Dokukin, M E; Sokolov, I; Guz, N V; Woodworth, C D

2015-01-01

Despite considerable advances in understanding the molecular nature of cancer, many biophysical aspects of malignant development are still unclear. Here we study physical alterations of the surface of human cervical epithelial cells during stepwise in vitro development of cancer (from normal to immortal (premalignant), to malignant). We use atomic force microscopy to demonstrate that development of cancer is associated with emergence of simple fractal geometry on the cell surface. Contrary to the previously expected correlation between cancer and fractals, we find that fractal geometry occurs only at a limited period of development when immortal cells become cancerous; further cancer progression demonstrates deviation from fractal. Because of the connection between fractal behaviour and chaos (or far from equilibrium behaviour), these results suggest that chaotic behaviour coincides with the cancer transformation of the immortalization stage of cancer development, whereas further cancer progression recovers determinism of processes responsible for cell surface formation. (paper)

Interplay of electronic and geometry shell effects in properties of neutral and charged Sr clusters

DEFF Research Database (Denmark)

Lyalin, Andrey; Solov'yov, Ilia; Solov'yov, Andrey V.

2007-01-01

that the size evolution of structural and electronic properties of strontium clusters is governed by an interplay of the electronic and geometry shell closures. Influence of the electronic shell effects on structural rearrangements can lead to violation of the icosahedral growth motif of strontium clusters......The optimized structure and electronic properties of neutral, singly, and doubly charged strontium clusters have been investigated using ab initio theoretical methods based on density-functional theory. We have systematically calculated the optimized geometries of neutral, singly, and doubly...... charged strontium clusters consisting of up to 14 atoms, average bonding distances, electronic shell closures, binding energies per atom, the gap between the highest occupied and the lowest unoccupied molecular orbitals, and spectra of the density of electronic states (DOS). It is demonstrated...

An Evaluation of Explicit Receptor Flexibility in Molecular Docking Using Molecular Dynamics and Torsion Angle Molecular Dynamics.

Science.gov (United States)

Armen, Roger S; Chen, Jianhan; Brooks, Charles L

2009-10-13

Incorporating receptor flexibility into molecular docking should improve results for flexible proteins. However, the incorporation of explicit all-atom flexibility with molecular dynamics for the entire protein chain may also introduce significant error and "noise" that could decrease docking accuracy and deteriorate the ability of a scoring function to rank native-like poses. We address this apparent paradox by comparing the success of several flexible receptor models in cross-docking and multiple receptor ensemble docking for p38α mitogen-activated protein (MAP) kinase. Explicit all-atom receptor flexibility has been incorporated into a CHARMM-based molecular docking method (CDOCKER) using both molecular dynamics (MD) and torsion angle molecular dynamics (TAMD) for the refinement of predicted protein-ligand binding geometries. These flexible receptor models have been evaluated, and the accuracy and efficiency of TAMD sampling is directly compared to MD sampling. Several flexible receptor models are compared, encompassing flexible side chains, flexible loops, multiple flexible backbone segments, and treatment of the entire chain as flexible. We find that although including side chain and some backbone flexibility is required for improved docking accuracy as expected, docking accuracy also diminishes as additional and unnecessary receptor flexibility is included into the conformational search space. Ensemble docking results demonstrate that including protein flexibility leads to to improved agreement with binding data for 227 active compounds. This comparison also demonstrates that a flexible receptor model enriches high affinity compound identification without significantly increasing the number of false positives from low affinity compounds.

Geometry optimization method versus predictive ability in QSPR modeling for ionic liquids

Science.gov (United States)

Rybinska, Anna; Sosnowska, Anita; Barycki, Maciej; Puzyn, Tomasz

2016-02-01

Computational techniques, such as Quantitative Structure-Property Relationship (QSPR) modeling, are very useful in predicting physicochemical properties of various chemicals. Building QSPR models requires calculating molecular descriptors and the proper choice of the geometry optimization method, which will be dedicated to specific structure of tested compounds. Herein, we examine the influence of the ionic liquids' (ILs) geometry optimization methods on the predictive ability of QSPR models by comparing three models. The models were developed based on the same experimental data on density collected for 66 ionic liquids, but with employing molecular descriptors calculated from molecular geometries optimized at three different levels of the theory, namely: (1) semi-empirical (PM7), (2) ab initio (HF/6-311+G*) and (3) density functional theory (B3LYP/6-311+G*). The model in which the descriptors were calculated by using ab initio HF/6-311+G* method indicated the best predictivity capabilities ({{Q}}_{{EXT}}2 = 0.87). However, PM7-based model has comparable values of quality parameters ({{Q}}_{{EXT}}2 = 0.84). Obtained results indicate that semi-empirical methods (faster and less expensive regarding CPU time) can be successfully employed to geometry optimization in QSPR studies for ionic liquids.

A Nonfullerene Small Molecule Acceptor with 3D Interlocking Geometry Enabling Efficient Organic Solar Cells.

Science.gov (United States)

Lee, Jaewon; Singh, Ranbir; Sin, Dong Hun; Kim, Heung Gyu; Song, Kyu Chan; Cho, Kilwon

2016-01-06

A new 3D nonfullerene small-molecule acceptor is reported. The 3D interlocking geometry of the small-molecule acceptor enables uniform molecular conformation and strong intermolecular connectivity, facilitating favorable nanoscale phase separation and electron charge transfer. By employing both a novel polymer donor and a nonfullerene small-molecule acceptor in the solution-processed organic solar cells, a high-power conversion efficiency of close to 6% is demonstrated. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Photoionization and molecular structure

International Nuclear Information System (INIS)

Palma, A.

1983-01-01

A presentation is here given of the theoretical work on photoionization and molecular structure carried out by the author and coworkers. The implications of the photoionization process on the molecular geometry are emphasized. In particular, the ionization effect on deep orbitals is considered and it is shown that, contrary to traditional thinking, these orbitals have relevant effects on the molecular geometry. The problem of calculating photoionization relative intensities for the full spectrum is also considered, and the results of the present model are compared with experimental and other theoretical results. (author)

Computational Study of Geometry, Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of 2-Methylimidazole

Directory of Open Access Journals (Sweden)

Mohammad Firoz Khan

2016-12-01

Full Text Available Ab initio calculations were carried out to study the geometry, solvation free energy, dipole moment, molecular electrostatic potential (MESP, Mulliken and Natural charge distribution, polarizability, hyperpolarizability, Natural Bond Orbital (NBO energetic and different molecular properties like global reactivity descriptors (chemical hardness, softness, chemical potential, electronegativity, electrophilicity index of 2-methylimidazole. B3LYP/6-31G(d,p level of theory was used to optimize the structure both in the gas phase and in solution. The solvation free energy, dipole moment and molecular properties were calculated by applying the Solvation Model on Density (SMD in four solvent systems, namely water, dimethylsulfoxide (DMSO, n-octanol and chloroform. The computed bond distances, bond angles and dihedral angles of 2-methylimidazole agreed reasonably well with the experimental data except for C(2-N(1, C(4-C(5 and N(1-H(7 bond lengths and N(1-C(5-C(4 bond angle. The solvation free energy, dipole moment, polarizability, first order hyperpolarizability, chemical potential, electronegativity and electrophilicity index of 2-methylimidazole increased on going from non-polar to polar solvents. Chemical hardness also increased with increasing polarity of the solvent and the opposite relation was found in the case of softness. These results provide better understanding of the stability and reactivity of 2-methylimidazole in different solvent systems.

Biofilm formation in geometries with different surface curvature and oxygen availability

International Nuclear Information System (INIS)

Chang, Ya-Wen; Fragkopoulos, Alexandros A; Kim, Harold D; Fernández-Nieves, Alberto; Marquez, Samantha M; Angelini, Thomas E

2015-01-01

Bacteria in the natural environment exist as interface-associated colonies known as biofilms . Complex mechanisms are often involved in biofilm formation and development. Despite the understanding of the molecular mechanisms involved in biofilm formation, it remains unclear how physical effects in standing cultures influence biofilm development. The topology of the solid interface has been suggested as one of the physical cues influencing bacteria-surface interactions and biofilm development. Using the model organism Bacillus subtilis, we study the transformation of swimming bacteria in liquid culture into robust biofilms in a range of confinement geometries (planar, spherical and toroidal) and interfaces (air/water, silicone/water, and silicone elastomer/water). We find that B. subtilis form submerged biofilms at both solid and liquid interfaces in addition to air-water pellicles. When confined, bacteria grow on curved surfaces of both positive and negative Gaussian curvature. However, the confinement geometry does affect the resulting biofilm roughness and relative coverage. We also find that the biofilm location is governed by oxygen availability as well as by gravitational effects; these compete with each other in some situations. Overall, our results demonstrate that confinement geometry is an effective way to control oxygen availability and subsequently biofilm growth. (paper)

A scalable and accurate method for classifying protein-ligand binding geometries using a MapReduce approach.

Science.gov (United States)

Estrada, T; Zhang, B; Cicotti, P; Armen, R S; Taufer, M

2012-07-01

We present a scalable and accurate method for classifying protein-ligand binding geometries in molecular docking. Our method is a three-step process: the first step encodes the geometry of a three-dimensional (3D) ligand conformation into a single 3D point in the space; the second step builds an octree by assigning an octant identifier to every single point in the space under consideration; and the third step performs an octree-based clustering on the reduced conformation space and identifies the most dense octant. We adapt our method for MapReduce and implement it in Hadoop. The load-balancing, fault-tolerance, and scalability in MapReduce allow screening of very large conformation spaces not approachable with traditional clustering methods. We analyze results for docking trials for 23 protein-ligand complexes for HIV protease, 21 protein-ligand complexes for Trypsin, and 12 protein-ligand complexes for P38alpha kinase. We also analyze cross docking trials for 24 ligands, each docking into 24 protein conformations of the HIV protease, and receptor ensemble docking trials for 24 ligands, each docking in a pool of HIV protease receptors. Our method demonstrates significant improvement over energy-only scoring for the accurate identification of native ligand geometries in all these docking assessments. The advantages of our clustering approach make it attractive for complex applications in real-world drug design efforts. We demonstrate that our method is particularly useful for clustering docking results using a minimal ensemble of representative protein conformational states (receptor ensemble docking), which is now a common strategy to address protein flexibility in molecular docking. Copyright © 2012 Elsevier Ltd. All rights reserved.

Development of the Fragment Molecular Orbital Method for Calculating Nonlocal Excitations in Large Molecular Systems.

Science.gov (United States)

Fujita, Takatoshi; Mochizuki, Yuji

2018-04-19

We developed the fragment-based method for calculating nonlocal excitations in large molecular systems. This method is based on the multilayer fragment molecular orbital method and the configuration interaction single (CIS) wave function using localized molecular orbitals. The excited-state wave function for the whole system is described as a superposition of configuration state functions (CSFs) for intrafragment excitations and for interfragment charge-transfer excitations. The formulation and calculations of singlet excited-state Hamiltonian matrix elements in the fragment CSFs are presented in detail. The efficient approximation schemes for calculating the matrix elements are also presented. The computational efficiency and the accuracy were evaluated using the molecular dimers and molecular aggregates. We confirmed that absolute errors of 50 meV (relative to the conventional calculations) are achievable for the molecular systems in their equilibrium geometries. The perturbative electron correlation correction to the CIS excitation energies is also demonstrated. The present theory can compute a large number of excited states in large molecular systems; in addition, it allows for the systematic derivation of a model exciton Hamiltonian. These features are useful for studying excited-state dynamics in condensed molecular systems based on the ab initio electronic structure theory.

Geometries

CERN Document Server

Sossinsky, A B

2012-01-01

The book is an innovative modern exposition of geometry, or rather, of geometries; it is the first textbook in which Felix Klein's Erlangen Program (the action of transformation groups) is systematically used as the basis for defining various geometries. The course of study presented is dedicated to the proposition that all geometries are created equal--although some, of course, remain more equal than others. The author concentrates on several of the more distinguished and beautiful ones, which include what he terms "toy geometries", the geometries of Platonic bodies, discrete geometries, and classical continuous geometries. The text is based on first-year semester course lectures delivered at the Independent University of Moscow in 2003 and 2006. It is by no means a formal algebraic or analytic treatment of geometric topics, but rather, a highly visual exposition containing upwards of 200 illustrations. The reader is expected to possess a familiarity with elementary Euclidean geometry, albeit those lacking t...

Full two-electron calculations of antiproton collisions with molecular hydrogen

DEFF Research Database (Denmark)

Lühr, Armin Christian; Saenz, Alejandro

2010-01-01

Total cross sections for single ionization and excitation of molecular hydrogen by antiproton impact are presented over a wide range of impact energies from 1 keV to 6.5 MeV. A nonperturbative time-dependent close-coupling method is applied to fully treat the correlated dynamics of the electrons....... Good agreement is obtained between the present calculations and experimental measurements of single-ionization cross sections at high energies, whereas some discrepancies with the experiment are found around the maximum. The importance of the molecular geometry and a full two-electron description...... is demonstrated. The present findings provide benchmark results which might be useful for the development of molecular models....

Geometry

CERN Document Server

Prasolov, V V

2015-01-01

This book provides a systematic introduction to various geometries, including Euclidean, affine, projective, spherical, and hyperbolic geometries. Also included is a chapter on infinite-dimensional generalizations of Euclidean and affine geometries. A uniform approach to different geometries, based on Klein's Erlangen Program is suggested, and similarities of various phenomena in all geometries are traced. An important notion of duality of geometric objects is highlighted throughout the book. The authors also include a detailed presentation of the theory of conics and quadrics, including the theory of conics for non-Euclidean geometries. The book contains many beautiful geometric facts and has plenty of problems, most of them with solutions, which nicely supplement the main text. With more than 150 figures illustrating the arguments, the book can be recommended as a textbook for undergraduate and graduate-level courses in geometry.

Three-dimensional structure of potato carboxypeptidase inhibitor in solution. A study using nuclear magnetic resonance, distance geometry, and restrained molecular dynamics

International Nuclear Information System (INIS)

Clore, G.M.; Gronenborn, A.M.; Nilges, M.; Ryan, C.A.

1987-01-01

The solution conformation of potato carboxypeptidase inhibitor (CPI) has been investigated by 1 H NMR spectroscopy. The spectrum is assigned in a sequential manner by using two-dimensional NMR techniques to identify through-bond and through-space (<5 A) connectivities. A set of 309 approximate interproton distance restraints is derived from the two-dimensional nuclear Overhauser enhancement spectra and used as the basis of a three-dimensional structure determination by a combination of metric matrix distance geometry and restrained molecular dynamics calculations. A total of 11 converged distance geometry structures were computed and refined by using restrained molecular dynamics. The average atomic root mean square (rms) difference between the final 11 structures and the mean structure obtained by averaging their coordinates is 1.4 +/- 0.3 A for residues 2-39 and 0.9 +/- 0.2 A for residues 5-37. The corresponding values for all atoms are 1.9 +/- 0.3 and 1.4 +/- 0.2 A, respectively. The computed structures are very close to the X-ray structure of CPI in its complex with carboxypeptidase, and the backbone atomic rms difference between the mean of the computed structures and the X-ray structure is only 1.2 A. Nevertheless, there are some real differences present which are evidenced by significant deviations between the experimental upper interproton distance limits and the corresponding interproton distances derived from the X-ray structure. These principally occur in two regions, residues 18-20 and residues 28-30, the latter comprising part of the region of secondary contact between CPI and carboxypeptidase in the X-ray structure

Granular flows in constrained geometries

Science.gov (United States)

Murthy, Tejas; Viswanathan, Koushik

Confined geometries are widespread in granular processing applications. The deformation and flow fields in such a geometry, with non-trivial boundary conditions, determine the resultant mechanical properties of the material (local porosity, density, residual stresses etc.). We present experimental studies of deformation and plastic flow of a prototypical granular medium in different nontrivial geometries- flat-punch compression, Couette-shear flow and a rigid body sliding past a granular half-space. These geometries represent simplified scaled-down versions of common industrial configurations such as compaction and dredging. The corresponding granular flows show a rich variety of flow features, representing the entire gamut of material types, from elastic solids (beam buckling) to fluids (vortex-formation, boundary layers) and even plastically deforming metals (dead material zone, pile-up). The effect of changing particle-level properties (e.g., shape, size, density) on the observed flows is also explicitly demonstrated. Non-smooth contact dynamics particle simulations are shown to reproduce some of the observed flow features quantitatively. These results showcase some central challenges facing continuum-scale constitutive theories for dynamic granular flows.

Molecular geometries and relative stabilities of titanium oxide and gold-titanium oxide clusters

Energy Technology Data Exchange (ETDEWEB)

Hudson, Rohan J.; Falcinella, Alexander; Metha, Gregory F., E-mail: greg.metha@adelaide.edu.au

2016-09-30

Titanium oxide and gold-titanium oxide clusters of stoichiometry M{sub x}O{sub y} (M{sub x} = Ti{sub 3}, Ti{sub 4} & AuTi{sub 3}; y = 0 − (2x + 2)) have been investigated using density functional theory. Geometries of determined global energy minimum structures are reported and other isomers predicted up to 0.5 eV higher in energy. The Ti{sub 3}O{sub n} geometries build upon a triangular Ti{sub 3} motif, while Ti{sub 4}O{sub n} stoichiometries template upon a pseudo-tetrahedral Ti{sub 4} structure. Addition of a gold atom to the Ti{sub 3}O{sub n} series does not significantly alter the cluster geometry, with the gold atom preferentially binding to titanium atoms over oxygen atoms. Adiabatic ionization energies, electron affinities and HOMO/LUMO energies increase in magnitude with increasing oxygenation. The HOMO-LUMO energy gaps reach the bulk anatase band gap energy at stoichiometry (Au)Ti{sub m}O{sub 2m−1}, and increase above this upon further oxygen addition. The most stable structural moieties are found to be a cage-like, C{sub 3v} symmetric Ti{sub 4}O{sub 6/7} geometry and a Ti{sub 3}O{sub 6} structure with an η{sup 3}-bound oxygen atom.

DOGBONE GEOMETRY FOR RECIRCULATING ACCELERATORS

International Nuclear Information System (INIS)

BERG, J.S.; JOHNSTONE, C.; SUMMERS, D.

2001-01-01

Most scenarios for accelerating muons require recirculating acceleration. A racetrack shape for the accelerator requires particles with lower energy in early passes to traverse almost the same length of arc as particles with the highest energy. This extra arc length may lead to excess decays and excess cost. Changing the geometry to a dogbone shape, where there is a single linac and the beam turns completely around at the end of the linac, returning to the same end of the linac from which it exited, addresses this problem. In this design, the arc lengths can be proportional to the particle's momentum. This paper proposes an approximate cost model for a recirculating accelerator, attempts to make cost-optimized designs for both racetrack and dogbone geometries, and demonstrates that the dogbone geometry does appear to be more cost effective

Machine learning spatial geometry from entanglement features

Science.gov (United States)

You, Yi-Zhuang; Yang, Zhao; Qi, Xiao-Liang

2018-02-01

Motivated by the close relations of the renormalization group with both the holography duality and the deep learning, we propose that the holographic geometry can emerge from deep learning the entanglement feature of a quantum many-body state. We develop a concrete algorithm, call the entanglement feature learning (EFL), based on the random tensor network (RTN) model for the tensor network holography. We show that each RTN can be mapped to a Boltzmann machine, trained by the entanglement entropies over all subregions of a given quantum many-body state. The goal is to construct the optimal RTN that best reproduce the entanglement feature. The RTN geometry can then be interpreted as the emergent holographic geometry. We demonstrate the EFL algorithm on a 1D free fermion system and observe the emergence of the hyperbolic geometry (AdS3 spatial geometry) as we tune the fermion system towards the gapless critical point (CFT2 point).

The estimation of collision probabilities in complicated geometries

International Nuclear Information System (INIS)

Roth, M.J.

1969-04-01

This paper demonstrates how collision probabilities in complicated geometries may be estimated. It is assumed that the reactor core may be divided into a number of cells each with simple geometry so that a collision probability matrix can be calculated for each cell by standard methods. It is then shown how these may be joined together. (author)

Spectroscopic (FT-IR, FT-Raman, NMR and UV-Visible) and quantum chemical studies of molecular geometry, Frontier molecular orbital, NLO, NBO and thermodynamic properties of salicylic acid.

Science.gov (United States)

Suresh, S; Gunasekaran, S; Srinivasan, S

2014-11-11

The solid phase FT-IR and FT-Raman spectra of 2-hydroxybenzoic acid (salicylic acid) have been recorded in the region 4000-400 and 4000-100 cm(-1) respectively. The optimized molecular geometry and fundamental vibrational frequencies are interpreted with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) method and a comparative study between Hartree Fork (HF) method at 6-311++G(d,p) level basis set. The calculated harmonic vibrational frequencies are scaled and they are compared with experimentally obtained FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated potential energy distribution (PED). The time dependent DFT method is employed to predict its absorption energy and oscillator strength. The linear polarizability (α) and the first order hyper polarizability (β) values of the investigated molecule have been computed. The electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MEP) are also performed. Stability of the molecule arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Published by Elsevier B.V.

URDME: a modular framework for stochastic simulation of reaction-transport processes in complex geometries.

Science.gov (United States)

Drawert, Brian; Engblom, Stefan; Hellander, Andreas

2012-06-22

Experiments in silico using stochastic reaction-diffusion models have emerged as an important tool in molecular systems biology. Designing computational software for such applications poses several challenges. Firstly, realistic lattice-based modeling for biological applications requires a consistent way of handling complex geometries, including curved inner- and outer boundaries. Secondly, spatiotemporal stochastic simulations are computationally expensive due to the fast time scales of individual reaction- and diffusion events when compared to the biological phenomena of actual interest. We therefore argue that simulation software needs to be both computationally efficient, employing sophisticated algorithms, yet in the same time flexible in order to meet present and future needs of increasingly complex biological modeling. We have developed URDME, a flexible software framework for general stochastic reaction-transport modeling and simulation. URDME uses Unstructured triangular and tetrahedral meshes to resolve general geometries, and relies on the Reaction-Diffusion Master Equation formalism to model the processes under study. An interface to a mature geometry and mesh handling external software (Comsol Multiphysics) provides for a stable and interactive environment for model construction. The core simulation routines are logically separated from the model building interface and written in a low-level language for computational efficiency. The connection to the geometry handling software is realized via a Matlab interface which facilitates script computing, data management, and post-processing. For practitioners, the software therefore behaves much as an interactive Matlab toolbox. At the same time, it is possible to modify and extend URDME with newly developed simulation routines. Since the overall design effectively hides the complexity of managing the geometry and meshes, this means that newly developed methods may be tested in a realistic setting already at

Optical geometry

International Nuclear Information System (INIS)

Robinson, I.; Trautman, A.

1988-01-01

The geometry of classical physics is Lorentzian; but weaker geometries are often more appropriate: null geodesics and electromagnetic fields, for example, are well known to be objects of conformal geometry. To deal with a single null congruence, or with the radiative electromagnetic fields associated with it, even less is needed: flag geometry for the first, optical geometry, with which this paper is chiefly concerned, for the second. The authors establish a natural one-to-one correspondence between optical geometries, considered locally, and three-dimensional Cauchy-Riemann structures. A number of Lorentzian geometries are shown to be equivalent from the optical point of view. For example the Goedel universe, the Taub-NUT metric and Hauser's twisting null solution have an optical geometry isomorphic to the one underlying the Robinson congruence in Minkowski space. The authors present general results on the problem of lifting a CR structure to a Lorentz manifold and, in particular, to Minkowski space; and exhibit the relevance of the deviation form to this problem

Free energy landscape of siRNA-polycation complexation: Elucidating the effect of molecular geometry, polymer flexibility, and charge neutralization.

Directory of Open Access Journals (Sweden)

Gianvito Grasso

Full Text Available The success of medical threatments with DNA and silencing interference RNA is strongly related to the design of efficient delivery technologies. Cationic polymers represent an attractive strategy to serve as nucleic-acid carriers with the envisioned advantages of efficient complexation, low cost, ease of production, well-defined size, and low polydispersity index. However, the balance between efficacy and toxicity (safety of these polymers is a challenge and in need of improvement. With the aim of designing more effective polycationic-based gene carriers, many parameters such as carrier morphology, size, molecular weight, surface chemistry, and flexibility/rigidity ratio need to be taken into consideration. In the present work, the binding mechanism of three cationic polymers (polyarginine, polylysine and polyethyleneimine to a model siRNA target is computationally investigated at the atomistic level. In order to better understand the polycationic carrier-siRNA interactions, replica exchange molecular dynamic simulations were carried out to provide an exhaustive exploration of all the possible binding sites, taking fully into account the siRNA flexibility together with the presence of explicit solvent and ions. Moreover, well-tempered metadynamics simulations were employed to elucidate how molecular geometry, polycation flexibility, and charge neutralization affect the siRNA-polycations free energy landscape in term of low-energy binding modes and unbinding free energy barriers. Significant differences among polymer binding modes have been detected, revealing the advantageous binding properties of polyarginine and polylysine compared to polyethyleneimine.

Using 3D Computer Graphics Multimedia to Motivate Preservice Teachers' Learning of Geometry and Pedagogy

Science.gov (United States)

Goodson-Espy, Tracy; Lynch-Davis, Kathleen; Schram, Pamela; Quickenton, Art

2010-01-01

This paper describes the genesis and purpose of our geometry methods course, focusing on a geometry-teaching technology we created using NVIDIA[R] Chameleon demonstration. This article presents examples from a sequence of lessons centered about a 3D computer graphics demonstration of the chameleon and its geometry. In addition, we present data…

Introducing geometry concept based on history of Islamic geometry

Science.gov (United States)

Maarif, S.; Wahyudin; Raditya, A.; Perbowo, K. S.

2018-01-01

Geometry is one of the areas of mathematics interesting to discuss. Geometry also has a long history in mathematical developments. Therefore, it is important integrated historical development of geometry in the classroom to increase’ knowledge of how mathematicians earlier finding and constructing a geometric concept. Introduction geometrical concept can be started by introducing the Muslim mathematician who invented these concepts so that students can understand in detail how a concept of geometry can be found. However, the history of mathematics development, especially history of Islamic geometry today is less popular in the world of education in Indonesia. There are several concepts discovered by Muslim mathematicians that should be appreciated by the students in learning geometry. Great ideas of mathematicians Muslim can be used as study materials to supplement religious character values taught by Muslim mathematicians. Additionally, by integrating the history of geometry in teaching geometry are expected to improve motivation and geometrical understanding concept.

Cloaking of 2D particle geometries in a surface medium

Energy Technology Data Exchange (ETDEWEB)

Alexopoulos, A., E-mail: Aris.Alexopoulos@dsto.defence.gov.au [Electronic Warfare and Radar Division, Defence Science and Technology Organisation (DSTO), PO Box 1500, Edinburgh 5111 (Australia); Yau, K.S.B. [Electronic Warfare and Radar Division, Defence Science and Technology Organisation (DSTO), PO Box 1500, Edinburgh 5111 (Australia)

2013-06-17

We theoretically examine the cloaking condition for two-dimensional particles with varying geometry embedded inside a surface medium. General solutions are obtained for multi-layer particle configurations with either all positive or partially negative constitutive parameters respectively. Cloaking of particle geometries that are large relative to the incident wavelength is demonstrated. Theoretical predictions are compared to full-wave numerical simulations for arrays of particles consisting of different geometries.

Pearson's Functions to Describe FSW Weld Geometry

International Nuclear Information System (INIS)

Lacombe, D.; Coupard, D.; Tcherniaeff, S.; Girot, F.; Gutierrez-Orrantia, M. E.

2011-01-01

Friction stir welding (FSW) is a relatively new joining technique particularly for aluminium alloys that are difficult to fusion weld. In this study, the geometry of the weld has been investigated and modelled using Pearson's functions. It has been demonstrated that the Pearson's parameters (mean, standard deviation, skewness, kurtosis and geometric constant) can be used to characterize the weld geometry and the tensile strength of the weld assembly. Pearson's parameters and process parameters are strongly correlated allowing to define a control process procedure for FSW assemblies which make radiographic or ultrasonic controls unnecessary. Finally, an optimisation using a Generalized Gradient Method allows to determine the geometry of the weld which maximises the assembly tensile strength.

Geometry through history Euclidean, hyperbolic, and projective geometries

CERN Document Server

Dillon, Meighan I

2018-01-01

Presented as an engaging discourse, this textbook invites readers to delve into the historical origins and uses of geometry. The narrative traces the influence of Euclid’s system of geometry, as developed in his classic text The Elements, through the Arabic period, the modern era in the West, and up to twentieth century mathematics. Axioms and proof methods used by mathematicians from those periods are explored alongside the problems in Euclidean geometry that lead to their work. Students cultivate skills applicable to much of modern mathematics through sections that integrate concepts like projective and hyperbolic geometry with representative proof-based exercises. For its sophisticated account of ancient to modern geometries, this text assumes only a year of college mathematics as it builds towards its conclusion with algebraic curves and quaternions. Euclid’s work has affected geometry for thousands of years, so this text has something to offer to anyone who wants to broaden their appreciation for the...

Planning for Evolution in a Production Environment: Migration from a Legacy Geometry Code to an Abstract Geometry Modeling Language in STAR

Science.gov (United States)

Webb, Jason C.; Lauret, Jerome; Perevoztchikov, Victor

2012-12-01

Increasingly detailed descriptions of complex detector geometries are required for the simulation and analysis of today's high-energy and nuclear physics experiments. As new tools for the representation of geometry models become available during the course of an experiment, a fundamental challenge arises: how best to migrate from legacy geometry codes developed over many runs to the new technologies, such as the ROOT/TGeo [1] framework, without losing touch with years of development, tuning and validation. One approach, which has been discussed within the community for a number of years, is to represent the geometry model in a higher-level language independent of the concrete implementation of the geometry. The STAR experiment has used this approach to successfully migrate its legacy GEANT 3-era geometry to an Abstract geometry Modelling Language (AgML), which allows us to create both native GEANT 3 and ROOT/TGeo implementations. The language is supported by parsers and a C++ class library which enables the automated conversion of the original source code to AgML, supports export back to the original AgSTAR[5] representation, and creates the concrete ROOT/TGeo geometry implementation used by our track reconstruction software. In this paper we present our approach, design and experience and will demonstrate physical consistency between the original AgSTAR and new AgML geometry representations.

Noncommutative geometry and twisted conformal symmetry

International Nuclear Information System (INIS)

Matlock, Peter

2005-01-01

The twist-deformed conformal algebra is constructed as a Hopf algebra with twisted coproduct. This allows for the definition of conformal symmetry in a noncommutative background geometry. The twisted coproduct is reviewed for the Poincare algebra and the construction is then extended to the full conformal algebra. The case of Moyal-type noncommutativity of the coordinates is considered. It is demonstrated that conformal invariance need not be viewed as incompatible with noncommutative geometry; the noncommutativity of the coordinates appears as a consequence of the twisting, as has been shown in the literature in the case of the twisted Poincare algebra

Evolutionary algorithm for optimization of nonimaging Fresnel lens geometry.

Science.gov (United States)

Yamada, N; Nishikawa, T

2010-06-21

In this study, an evolutionary algorithm (EA), which consists of genetic and immune algorithms, is introduced to design the optical geometry of a nonimaging Fresnel lens; this lens generates the uniform flux concentration required for a photovoltaic cell. Herein, a design procedure that incorporates a ray-tracing technique in the EA is described, and the validity of the design is demonstrated. The results show that the EA automatically generated a unique geometry of the Fresnel lens; the use of this geometry resulted in better uniform flux concentration with high optical efficiency.

Architectural geometry

KAUST Repository

Pottmann, Helmut

2014-11-26

Around 2005 it became apparent in the geometry processing community that freeform architecture contains many problems of a geometric nature to be solved, and many opportunities for optimization which however require geometric understanding. This area of research, which has been called architectural geometry, meanwhile contains a great wealth of individual contributions which are relevant in various fields. For mathematicians, the relation to discrete differential geometry is significant, in particular the integrable system viewpoint. Besides, new application contexts have become available for quite some old-established concepts. Regarding graphics and geometry processing, architectural geometry yields interesting new questions but also new objects, e.g. replacing meshes by other combinatorial arrangements. Numerical optimization plays a major role but in itself would be powerless without geometric understanding. Summing up, architectural geometry has become a rewarding field of study. We here survey the main directions which have been pursued, we show real projects where geometric considerations have played a role, and we outline open problems which we think are significant for the future development of both theory and practice of architectural geometry.

Architectural geometry

KAUST Repository

Pottmann, Helmut; Eigensatz, Michael; Vaxman, Amir; Wallner, Johannes

2014-01-01

Around 2005 it became apparent in the geometry processing community that freeform architecture contains many problems of a geometric nature to be solved, and many opportunities for optimization which however require geometric understanding. This area of research, which has been called architectural geometry, meanwhile contains a great wealth of individual contributions which are relevant in various fields. For mathematicians, the relation to discrete differential geometry is significant, in particular the integrable system viewpoint. Besides, new application contexts have become available for quite some old-established concepts. Regarding graphics and geometry processing, architectural geometry yields interesting new questions but also new objects, e.g. replacing meshes by other combinatorial arrangements. Numerical optimization plays a major role but in itself would be powerless without geometric understanding. Summing up, architectural geometry has become a rewarding field of study. We here survey the main directions which have been pursued, we show real projects where geometric considerations have played a role, and we outline open problems which we think are significant for the future development of both theory and practice of architectural geometry.

QM/MM Geometry Optimization on Extensive Free-Energy Surfaces for Examination of Enzymatic Reactions and Design of Novel Functional Properties of Proteins.

Science.gov (United States)

Hayashi, Shigehiko; Uchida, Yoshihiro; Hasegawa, Taisuke; Higashi, Masahiro; Kosugi, Takahiro; Kamiya, Motoshi

2017-05-05

Many remarkable molecular functions of proteins use their characteristic global and slow conformational dynamics through coupling of local chemical states in reaction centers with global conformational changes of proteins. To theoretically examine the functional processes of proteins in atomic detail, a methodology of quantum mechanical/molecular mechanical (QM/MM) free-energy geometry optimization is introduced. In the methodology, a geometry optimization of a local reaction center is performed with a quantum mechanical calculation on a free-energy surface constructed with conformational samples of the surrounding protein environment obtained by a molecular dynamics simulation with a molecular mechanics force field. Geometry optimizations on extensive free-energy surfaces by a QM/MM reweighting free-energy self-consistent field method designed to be variationally consistent and computationally efficient have enabled examinations of the multiscale molecular coupling of local chemical states with global protein conformational changes in functional processes and analysis and design of protein mutants with novel functional properties.

FT-IR, FT-Raman, NMR spectra, density functional computations of the vibrational assignments (for monomer and dimer) and molecular geometry of anticancer drug 7-amino-2-methylchromone

Science.gov (United States)

Mariappan, G.; Sundaraganesan, N.

2014-04-01

Vibrational assignments for the 7-amino-2-methylchromone (abbreviated as 7A2MC) molecule using a combination of experimental vibrational spectroscopic measurements and ab initio computational methods are reported. The optimized geometry, intermolecular hydrogen bonding, first order hyperpolarizability and harmonic vibrational wavenumbers of 7A2MC have been investigated with the help of B3LYP density functional theory method. The calculated molecular geometry parameters, the theoretically computed vibrational frequencies for monomer and dimer and relative peak intensities were compared with experimental data. DFT calculations using the B3LYP method and 6-31 + G(d,p) basis set were found to yield results that are very comparable to experimental IR and Raman spectra. Detailed vibrational assignments were performed with DFT calculations and the potential energy distribution (PED) obtained from the Vibrational Energy Distribution Analysis (VEDA) program. Natural Bond Orbital (NBO) study revealed the characteristics of the electronic delocalization of the molecular structure. 13C and 1H NMR spectra have been recorded and 13C and 1H nuclear magnetic resonance chemical shifts of the molecule have been calculated using the gauge independent atomic orbital (GIAO) method. Furthermore, All the possible calculated values are analyzed using correlation coefficients linear fitting equation and are shown strong correlation with the experimental data.

Two lectures on D-geometry and noncommutative geometry

International Nuclear Information System (INIS)

Douglas, M.R.

1999-01-01

This is a write-up of lectures given at the 1998 Spring School at the Abdus Salam ICTP. We give a conceptual introduction to D-geometry, the study of geometry as seen by D-branes in string theory, and to noncommutative geometry as it has appeared in D-brane and Matrix theory physics. (author)

Twistor geometry

NARCIS (Netherlands)

van den Broek, P.M.

1984-01-01

The aim of this paper is to give a detailed exposition of the relation between the geometry of twistor space and the geometry of Minkowski space. The paper has a didactical purpose; no use has been made of differential geometry and cohomology.

Geometry

Indian Academy of Sciences (India)

. In the previous article we looked at the origins of synthetic and analytic geometry. More practical minded people, the builders and navigators, were studying two other aspects of geometry- trigonometry and integral calculus. These are actually ...

Subfemtosecond electron dynamics of H{sub 2} in strong fields or the quest for the molecular clock

Energy Technology Data Exchange (ETDEWEB)

Staudte, A.

2005-07-01

In this work we have studied experimentally and theoretically hydrogen and deuterium molecules in strong laser fields. We wanted to demonstrate that control of dynamical processes on the time scale below a single laser cycle (2.7 fs) can be achieved even without using attosecond pulses just by employing the advanced experimental technique COLTRIMS. In order to do this, we have pursued two goals: 1. To examine, whether laser steered electron wavepackets can be used for laser induced electron diffraction (LIED) on molecules. 2. To demonstrate, that the double ionization of H{sub 2} can be followed with sub laser cycle temporal resolution (the molecular clock). Laser induced electron diffraction needs linearly polarized light since its mechanism relies on rescattering of the ionized electron in the molecular potential. With rescattering occurring within a few hundred attoseconds, LIED is really a process of attosecond physics. In principle, two extreme scattering geometries are possible for a homonuclear diatomic molecule like H{sub 2}: the perpendicular geometry, which corresponds to the classical double slit experiment where the electron microbunch is steered transversely to the molecular axis, and the tangential geometry with the electron moving parallel to the molecular axis. Experimental restrictions prevented us to investigate the perpendicular geometry. The molecular clock, on the other hand, employs circularly polarized light to map the absolute phase of the laser electric field onto the spatial direction of the electron momentum. Thereby, a full laser cycle is mapped onto 360 in momentum space. Thus, different electron ejection angles in the laboratory frame correspond to different ejection times. Together with the correlated kinetic energy release of the Coulomb exploding molecules an unambiguous clock running from 0-8 fs with a few 100 as resolution can be envisioned. In direct relation to this experiment, we studied the influence of the long range

Excitation two-center interference and the orbital geometry in laser-induced nonsequential double ionization of diatomic molecules

International Nuclear Information System (INIS)

Shaaran, T.; Augstein, B. B.; Figueira de Morisson Faria, C.

2011-01-01

We address the influence of the molecular orbital geometry and of the molecular alignment with respect to the laser-field polarization on laser-induced nonsequential double ionization of diatomic molecules for different molecular species, namely N 2 and Li 2 . We focus on the recollision excitation with subsequent tunneling ionization (RESI) mechanism, in which the first electron, upon return, promotes the second electron to an excited state, from where it subsequently tunnels. We assume that both electrons are initially in the highest occupied molecular orbital (HOMO) and that the second electron is excited to the lowest unoccupied molecular orbital (LUMO). We show that the electron-momentum distributions exhibit interference maxima and minima due to the electron emission at spatially separated centers. We provide generalized analytical expressions for such maxima or minima, which take into account s-p mixing and the orbital geometry. The patterns caused by the two-center interference are sharpest for vanishing alignment angle and get washed out as this parameter increases. Apart from that, there exist features due to the geometry of the LUMO, which may be observed for a wide range of alignment angles. Such features manifest themselves as the suppression of probability density in specific momentum regions due to the shape of the LUMO wave function, or as an overall decrease in the RESI yield due to the presence of nodal planes.

Strontium clusters: electronic and geometry shell effects

DEFF Research Database (Denmark)

Lyalin, Andrey G.; Solov'yov, Ilia; Solov'yov, Andrey V.

2008-01-01

charged strontium clusters consisting of up to 14 atoms, average bonding distances, electronic shell closures, binding energies per atom, and spectra of the density of electronic states (DOS). It is demonstrated that the size-evolution of structural and electronic properties of strontium clusters...... is governed by an interplay of the electronic and geometry shell closures. Influence of the electronic shell effects on structural rearrangements can lead to violation of the icosahedral growth motif of strontium clusters. It is shown that the excessive charge essentially affects the optimized geometry...

Symplectic and Poisson Geometry in Interaction with Analysis, Algebra and Topology & Symplectic Geometry, Noncommutative Geometry and Physics

CERN Document Server

Eliashberg, Yakov; Maeda, Yoshiaki; Symplectic, Poisson, and Noncommutative geometry

2014-01-01

Symplectic geometry originated in physics, but it has flourished as an independent subject in mathematics, together with its offspring, symplectic topology. Symplectic methods have even been applied back to mathematical physics. Noncommutative geometry has developed an alternative mathematical quantization scheme based on a geometric approach to operator algebras. Deformation quantization, a blend of symplectic methods and noncommutative geometry, approaches quantum mechanics from a more algebraic viewpoint, as it addresses quantization as a deformation of Poisson structures. This volume contains seven chapters based on lectures given by invited speakers at two May 2010 workshops held at the Mathematical Sciences Research Institute: Symplectic and Poisson Geometry in Interaction with Analysis, Algebra and Topology (honoring Alan Weinstein, one of the key figures in the field) and Symplectic Geometry, Noncommutative Geometry and Physics. The chapters include presentations of previously unpublished results and ...

Morphing the feature-based multi-blocks of normative/healthy vertebral geometries to scoliosis vertebral geometries: development of personalized finite element models.

Science.gov (United States)

Hadagali, Prasannaah; Peters, James R; Balasubramanian, Sriram

2018-03-12

Personalized Finite Element (FE) models and hexahedral elements are preferred for biomechanical investigations. Feature-based multi-block methods are used to develop anatomically accurate personalized FE models with hexahedral mesh. It is tedious to manually construct multi-blocks for large number of geometries on an individual basis to develop personalized FE models. Mesh-morphing method mitigates the aforementioned tediousness in meshing personalized geometries every time, but leads to element warping and loss of geometrical data. Such issues increase in magnitude when normative spine FE model is morphed to scoliosis-affected spinal geometry. The only way to bypass the issue of hex-mesh distortion or loss of geometry as a result of morphing is to rely on manually constructing the multi-blocks for scoliosis-affected spine geometry of each individual, which is time intensive. A method to semi-automate the construction of multi-blocks on the geometry of scoliosis vertebrae from the existing multi-blocks of normative vertebrae is demonstrated in this paper. High-quality hexahedral elements were generated on the scoliosis vertebrae from the morphed multi-blocks of normative vertebrae. Time taken was 3 months to construct the multi-blocks for normative spine and less than a day for scoliosis. Efforts taken to construct multi-blocks on personalized scoliosis spinal geometries are significantly reduced by morphing existing multi-blocks.

A SPECT reconstruction method for extending parallel to non-parallel geometries

International Nuclear Information System (INIS)

Wen Junhai; Liang Zhengrong

2010-01-01

Due to its simplicity, parallel-beam geometry is usually assumed for the development of image reconstruction algorithms. The established reconstruction methodologies are then extended to fan-beam, cone-beam and other non-parallel geometries for practical application. This situation occurs for quantitative SPECT (single photon emission computed tomography) imaging in inverting the attenuated Radon transform. Novikov reported an explicit parallel-beam formula for the inversion of the attenuated Radon transform in 2000. Thereafter, a formula for fan-beam geometry was reported by Bukhgeim and Kazantsev (2002 Preprint N. 99 Sobolev Institute of Mathematics). At the same time, we presented a formula for varying focal-length fan-beam geometry. Sometimes, the reconstruction formula is so implicit that we cannot obtain the explicit reconstruction formula in the non-parallel geometries. In this work, we propose a unified reconstruction framework for extending parallel-beam geometry to any non-parallel geometry using ray-driven techniques. Studies by computer simulations demonstrated the accuracy of the presented unified reconstruction framework for extending parallel-beam to non-parallel geometries in inverting the attenuated Radon transform.

From combinatorial optimization to real algebraic geometry and back

Directory of Open Access Journals (Sweden)

Janez Povh

2014-12-01

Full Text Available In this paper, we explain the relations between combinatorial optimization and real algebraic geometry with a special focus to the quadratic assignment problem. We demonstrate how to write a quadratic optimization problem over discrete feasible set as a linear optimization problem over the cone of completely positive matrices. The latter formulation enables a hierarchy of approximations which rely on results from polynomial optimization, a sub-eld of real algebraic geometry.

Arithmetic noncommutative geometry

CERN Document Server

Marcolli, Matilde

2005-01-01

Arithmetic noncommutative geometry denotes the use of ideas and tools from the field of noncommutative geometry, to address questions and reinterpret in a new perspective results and constructions from number theory and arithmetic algebraic geometry. This general philosophy is applied to the geometry and arithmetic of modular curves and to the fibers at archimedean places of arithmetic surfaces and varieties. The main reason why noncommutative geometry can be expected to say something about topics of arithmetic interest lies in the fact that it provides the right framework in which the tools of geometry continue to make sense on spaces that are very singular and apparently very far from the world of algebraic varieties. This provides a way of refining the boundary structure of certain classes of spaces that arise in the context of arithmetic geometry, such as moduli spaces (of which modular curves are the simplest case) or arithmetic varieties (completed by suitable "fibers at infinity"), by adding boundaries...

Micromagnetic recording model of writer geometry effects at skew

Science.gov (United States)

Plumer, M. L.; Bozeman, S.; van Ek, J.; Michel, R. P.

2006-04-01

The effects of the pole-tip geometry at the air-bearing surface on perpendicular recording at a skew angle are examined through modeling and spin-stand test data. Head fields generated by the finite element method were used to record transitions within our previously described micromagnetic recording model. Write-field contours for a variety of square, rectangular, and trapezoidal pole shapes were evaluated to determine the impact of geometry on field contours. Comparing results for recorded track width, transition width, and media signal to noise ratio at 0° and 15° skew demonstrate the benefits of trapezoidal and reduced aspect-ratio pole shapes. Consistency between these modeled results and test data is demonstrated.

Proximal Femoral Geometry and the Risk of Fractures: Literature Review

Directory of Open Access Journals (Sweden)

N.V. Grygorieva

2016-02-01

Full Text Available This article presents the literature review of the impact of the upper third of the femur geometry (hip axis length, femoral neck angle, inter-trochanteric length, horizontal offset, thickness of the cortical bone, etc. on the risk of fractures. The article demonstrates the capabilities of techniques for measurement of hip geometry, namely conventional X-ray of pelvic bones, dual-energy X-ray absorptiometry, computed tomography. Possible correlation is shown between some genetic markers and features of the geometry of the upper third of the femur. Also, there are presented the results of own researches of age and sex characteristics of proximal hip geometry parameters in patients without fractures, as well as in patients of older age groups with internal and extraarticular femoral fractures.

Higher geometry an introduction to advanced methods in analytic geometry

CERN Document Server

Woods, Frederick S

2005-01-01

For students of mathematics with a sound background in analytic geometry and some knowledge of determinants, this volume has long been among the best available expositions of advanced work on projective and algebraic geometry. Developed from Professor Woods' lectures at the Massachusetts Institute of Technology, it bridges the gap between intermediate studies in the field and highly specialized works.With exceptional thoroughness, it presents the most important general concepts and methods of advanced algebraic geometry (as distinguished from differential geometry). It offers a thorough study

Non-Riemannian geometry

CERN Document Server

Eisenhart, Luther Pfahler

2005-01-01

This concise text by a prominent mathematician deals chiefly with manifolds dominated by the geometry of paths. Topics include asymmetric and symmetric connections, the projective geometry of paths, and the geometry of sub-spaces. 1927 edition.

Hořava-Lifshitz gravity from dynamical Newton-Cartan geometry

International Nuclear Information System (INIS)

Hartong, Jelle; Obers, Niels A.

2015-01-01

Recently it has been established that torsional Newton-Cartan (TNC) geometry is the appropriate geometrical framework to which non-relativistic field theories couple. We show that when these geometries are made dynamical they give rise to Hořava-Lifshitz (HL) gravity. Projectable HL gravity corresponds to dynamical Newton-Cartan (NC) geometry without torsion and non-projectable HL gravity corresponds to dynamical NC geometry with twistless torsion (hypersurface orthogonal foliation). We build a precise dictionary relating all fields (including the scalar khronon), their transformations and other properties in both HL gravity and dynamical TNC geometry. We use TNC invariance to construct the effective action for dynamical twistless torsional Newton-Cartan geometries in 2+1 dimensions for dynamical exponent 1demonstrate that this exactly agrees with the most general forms of the HL actions constructed in the literature. Further, we identify the origin of the U(1) symmetry observed by Hořava and Melby-Thompson as coming from the Bargmann extension of the local Galilean algebra that acts on the tangent space to TNC geometries. We argue that TNC geometry, which is manifestly diffeomorphism covariant, is a natural geometrical framework underlying HL gravity and discuss some of its implications.

Hořava-Lifshitz gravity from dynamical Newton-Cartan geometry

Energy Technology Data Exchange (ETDEWEB)

Hartong, Jelle [Physique Théorique et Mathématique and International Solvay Institutes, Université Libre de Bruxelles,C.P. 231, 1050 Brussels (Belgium); Obers, Niels A. [The Niels Bohr Institute, Copenhagen University,Blegdamsvej 17, DK-2100 Copenhagen Ø (Denmark)

2015-07-29

Recently it has been established that torsional Newton-Cartan (TNC) geometry is the appropriate geometrical framework to which non-relativistic field theories couple. We show that when these geometries are made dynamical they give rise to Hořava-Lifshitz (HL) gravity. Projectable HL gravity corresponds to dynamical Newton-Cartan (NC) geometry without torsion and non-projectable HL gravity corresponds to dynamical NC geometry with twistless torsion (hypersurface orthogonal foliation). We build a precise dictionary relating all fields (including the scalar khronon), their transformations and other properties in both HL gravity and dynamical TNC geometry. We use TNC invariance to construct the effective action for dynamical twistless torsional Newton-Cartan geometries in 2+1 dimensions for dynamical exponent 1demonstrate that this exactly agrees with the most general forms of the HL actions constructed in the literature. Further, we identify the origin of the U(1) symmetry observed by Hořava and Melby-Thompson as coming from the Bargmann extension of the local Galilean algebra that acts on the tangent space to TNC geometries. We argue that TNC geometry, which is manifestly diffeomorphism covariant, is a natural geometrical framework underlying HL gravity and discuss some of its implications.

On the role of initial void geometry in plastic deformation of metallic thin films: A molecular dynamics study

Energy Technology Data Exchange (ETDEWEB)

Su, Yanqing [School of Earth and Atmospheric Sciences, Georgia Institute of Technology, Atlanta, GA 30332-0340 (United States); Xu, Shuozhi, E-mail: shuozhixu@gatech.edu [GWW School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, GA 30332-0405 (United States)

2016-12-15

Void growth is usually considered one of the most critical phases leading to dynamic fracture of ductile materials. Investigating the detailed process of void growth at the nanoscale aids in understanding the damage mechanism of metals. While most atomistic simulations by far assume circular or spherical voids for simplicity, recent studies highlight the significance of the initial void ellipticity in mechanical response of voided metals. In this work, we perform large scale molecular dynamics simulations with millions of atoms to investigate the void growth in plastic deformation of thin films in face-centered cubic Cu. It is found that the initial ellipticity and the initial orientation angle of the void have substantial impacts on the dislocation nucleation, the void evolution, and the stress-strain response. In particular, the initial dislocation emission sites and the sequence of slip plane activation vary with the initial void geometry. For the void size evolution, three regimes are identified: (I) the porosity increases relatively slowly in the absence of dislocations, (II) the porosity grows much more rapidly after dislocations start to glide on different slip planes, and (III) the rate of porosity variation becomes much more slowly when dislocations are saturated in the model, and the void surface becomes irregular, non-smooth. In terms of the stress-strain response, the effects of the initial orientation angle are more pronounced when the initial void ellipticity is large; the influence of the initial void ellipticity is different for different initial orientation angles. The effects of the temperature, the strain rate, the loading direction, and the initial porosity in the void growth are also explored. Our results reveal the underlying mechanisms of initial void geometry-dependent plastic deformation of metallic thin films and shed light on informing more accurate theoretical models.

On the role of initial void geometry in plastic deformation of metallic thin films: A molecular dynamics study

International Nuclear Information System (INIS)

Su, Yanqing; Xu, Shuozhi

2016-01-01

Void growth is usually considered one of the most critical phases leading to dynamic fracture of ductile materials. Investigating the detailed process of void growth at the nanoscale aids in understanding the damage mechanism of metals. While most atomistic simulations by far assume circular or spherical voids for simplicity, recent studies highlight the significance of the initial void ellipticity in mechanical response of voided metals. In this work, we perform large scale molecular dynamics simulations with millions of atoms to investigate the void growth in plastic deformation of thin films in face-centered cubic Cu. It is found that the initial ellipticity and the initial orientation angle of the void have substantial impacts on the dislocation nucleation, the void evolution, and the stress-strain response. In particular, the initial dislocation emission sites and the sequence of slip plane activation vary with the initial void geometry. For the void size evolution, three regimes are identified: (I) the porosity increases relatively slowly in the absence of dislocations, (II) the porosity grows much more rapidly after dislocations start to glide on different slip planes, and (III) the rate of porosity variation becomes much more slowly when dislocations are saturated in the model, and the void surface becomes irregular, non-smooth. In terms of the stress-strain response, the effects of the initial orientation angle are more pronounced when the initial void ellipticity is large; the influence of the initial void ellipticity is different for different initial orientation angles. The effects of the temperature, the strain rate, the loading direction, and the initial porosity in the void growth are also explored. Our results reveal the underlying mechanisms of initial void geometry-dependent plastic deformation of metallic thin films and shed light on informing more accurate theoretical models.

Machine learning predictions of molecular properties: Accurate many-body potentials and nonlocality in chemical space

International Nuclear Information System (INIS)

Hansen, Katja; Biegler, Franziska; Ramakrishnan, Raghunathan; Pronobis, Wiktor; Lilienfeld, O. Anatole von; Müller, Klaus-Robert; Tkatchenko, Alexandre

2015-01-01

Simultaneously accurate and efficient prediction of molecular properties throughout chemical compound space is a critical ingredient toward rational compound design in chemical and pharmaceutical industries. Aiming toward this goal, we develop and apply a systematic hierarchy of efficient empirical methods to estimate atomization and total energies of molecules. These methods range from a simple sum over atoms, to addition of bond energies, to pairwise interatomic force fields, reaching to the more sophisticated machine learning approaches that are capable of describing collective interactions between many atoms or bonds. In the case of equilibrium molecular geometries, even simple pairwise force fields demonstrate prediction accuracy comparable to benchmark energies calculated using density functional theory with hybrid exchange-correlation functionals; however, accounting for the collective many-body interactions proves to be essential for approaching the 'holy grail' of chemical accuracy of 1 kcal/mol for both equilibrium and out-of-equilibrium geometries. This remarkable accuracy is achieved by a vectorized representation of molecules (so-called Bag of Bonds model) that exhibits strong nonlocality in chemical space. The same representation allows us to predict accurate electronic properties of molecules, such as their polarizability and molecular frontier orbital energies

Classification of radar echoes using fractal geometry

International Nuclear Information System (INIS)

Azzaz, Nafissa; Haddad, Boualem

2017-01-01

Highlights: • Implementation of two concepts of fractal geometry to classify two types of meteorological radar echoes. • A new approach, called a multi-scale fractal dimension is used for classification between fixed echoes and rain echoes. • An Automatic identification system of meteorological radar echoes was proposed using fractal geometry. - Abstract: This paper deals with the discrimination between the precipitation echoes and the ground echoes in meteorological radar images using fractal geometry. This study aims to improve the measurement of precipitations by weather radars. For this, we considered three radar sites: Bordeaux (France), Dakar (Senegal) and Me lbourne (USA). We showed that the fractal dimension based on contourlet and the fractal lacunarity are pertinent to discriminate between ground and precipitation echoes. We also demonstrated that the ground echoes have a multifractal structure but the precipitations are more homogeneous than ground echoes whatever the prevailing climate. Thereby, we developed an automatic classification system of radar using a graphic interface. This interface, based on the fractal geometry makes possible the identification of radar echoes type in real time. This system can be inserted in weather radar for the improvement of precipitation estimations.

The Geometry Conference

CERN Document Server

Bárány, Imre; Vilcu, Costin

2016-01-01

This volume presents easy-to-understand yet surprising properties obtained using topological, geometric and graph theoretic tools in the areas covered by the Geometry Conference that took place in Mulhouse, France from September 7–11, 2014 in honour of Tudor Zamfirescu on the occasion of his 70th anniversary. The contributions address subjects in convexity and discrete geometry, in distance geometry or with geometrical flavor in combinatorics, graph theory or non-linear analysis. Written by top experts, these papers highlight the close connections between these fields, as well as ties to other domains of geometry and their reciprocal influence. They offer an overview on recent developments in geometry and its border with discrete mathematics, and provide answers to several open questions. The volume addresses a large audience in mathematics, including researchers and graduate students interested in geometry and geometrical problems.

Geometry of the Universe

International Nuclear Information System (INIS)

Gurevich, L.Eh.; Gliner, Eh.B.

1978-01-01

Problems of investigating the Universe space-time geometry are described on a popular level. Immediate space-time geometries, corresponding to three cosmologic models are considered. Space-time geometry of a closed model is the spherical Riemann geonetry, of an open model - is the Lobachevskij geometry; and of a plane model - is the Euclidean geometry. The Universe real geometry in the contemporary epoch of development is based on the data testifying to the fact that the Universe is infinitely expanding

Prediction of protein loop geometries in solution

NARCIS (Netherlands)

Rapp, Chaya S.; Strauss, Temima; Nederveen, Aart; Fuentes, Gloria

2007-01-01

The ability to determine the structure of a protein in solution is a critical tool for structural biology, as proteins in their native state are found in aqueous environments. Using a physical chemistry based prediction protocol, we demonstrate the ability to reproduce protein loop geometries in

Final Report for the grant "Applied Geometry" (DOE DE-FG02-04ER25657)

Energy Technology Data Exchange (ETDEWEB)

Prof. Mathieu Desbrun

2009-05-20

The primary purpose of this 3-year DOE-funded research effort, now completed, was to develop consistent, theoretical foundations of computations on discrete geometry, to realize the promise of predictive and scalable management of large geometric datasets as handled routinely in applied sciences. Geometry (be it simple 3D shapes or higher dimensional manifolds) is indeed a central and challenging issue from the modeling and computational perspective in several sciences such as mechanics, biology, molecular dynamics, geophysics, as well as engineering. From digital maps of our world, virtual car crash simulation, predictive animation of carbon nano-tubes, to trajectory design of space missions, knowing how to process and animate digital geometry is key in many cross-disciplinary research areas.

Structural studies on Mycobacterium tuberculosis RecA: Molecular ...

Indian Academy of Sciences (India)

2015-01-11

Jan 11, 2015 ... The molecular geometry of RecA and the location of the nucleotide binding site ...... the residue in all the glycerol complexes clusters together along with the two ..... an X-ray and molecular dynamics investigation on banana.

3D Printing of Molecular Models with Calculated Geometries and p Orbital Isosurfaces

Science.gov (United States)

Carroll, Felix A.; Blauch, David N.

2017-01-01

3D printing was used to prepare models of the calculated geometries of unsaturated organic structures. Incorporation of p orbital isosurfaces into the models enables students in introductory organic chemistry courses to have hands-on experience with the concept of orbital alignment in strained and unstrained p systems.

Sum frequency generation image reconstruction: Aliphatic membrane under spherical cap geometry

Energy Technology Data Exchange (ETDEWEB)

Volkov, Victor [Bereozovaya 2A, Konstantinovo, Moscow Region 140207 (Russian Federation)

2014-10-07

The article explores an opportunity to approach structural properties of phospholipid membranes using Sum Frequency Generation microscopy. To establish the principles of sum frequency generation image reconstruction in such systems, at first approach, we may adopt an idealistic spherical cap uniform assembly of hydrocarbon molecules. Quantum mechanical studies for decanoic acid (used here as a representative molecular system) provide necessary information on transition dipole moments and Raman tensors of the normal modes specific to methyl terminal – a typical moiety in aliphatic (and phospholipid) membranes. Relative degree of localization and frequencies of the normal modes of methyl terminals make nonlinearities of this moiety to be promising in structural analysis using Sum Frequency Generation imaging. Accordingly, the article describes derivations of relevant macroscopic nonlinearities and suggests a mapping procedure to translate amplitudes of the nonlinearities onto microscopy image plane according to geometry of spherical assembly, local molecular orientation, and optical geometry. Reconstructed images indicate a possibility to extract local curvature of bilayer envelopes of spherical character. This may have practical implications for structural extractions in membrane systems of practical relevance.

Non-Euclidean geometry and curvature two-dimensional spaces, volume 3

CERN Document Server

Cannon, James W

2017-01-01

This is the final volume of a three volume collection devoted to the geometry, topology, and curvature of 2-dimensional spaces. The collection provides a guided tour through a wide range of topics by one of the twentieth century's masters of geometric topology. The books are accessible to college and graduate students and provide perspective and insight to mathematicians at all levels who are interested in geometry and topology. Einstein showed how to interpret gravity as the dynamic response to the curvature of space-time. Bill Thurston showed us that non-Euclidean geometries and curvature are essential to the understanding of low-dimensional spaces. This third and final volume aims to give the reader a firm intuitive understanding of these concepts in dimension 2. The volume first demonstrates a number of the most important properties of non-Euclidean geometry by means of simple infinite graphs that approximate that geometry. This is followed by a long chapter taken from lectures the author gave at MSRI, wh...

On organizing principles of discrete differential geometry. Geometry of spheres

International Nuclear Information System (INIS)

Bobenko, Alexander I; Suris, Yury B

2007-01-01

Discrete differential geometry aims to develop discrete equivalents of the geometric notions and methods of classical differential geometry. This survey contains a discussion of the following two fundamental discretization principles: the transformation group principle (smooth geometric objects and their discretizations are invariant with respect to the same transformation group) and the consistency principle (discretizations of smooth parametrized geometries can be extended to multidimensional consistent nets). The main concrete geometric problem treated here is discretization of curvature-line parametrized surfaces in Lie geometry. Systematic use of the discretization principles leads to a discretization of curvature-line parametrization which unifies circular and conical nets.

Geometry of anisotropic CO outflows

International Nuclear Information System (INIS)

Liseau, R.; Sandell, G.; Helsinki Univ., Observatory, Finland)

1986-01-01

A simple geometrical model for the space motions of the bipolar high-velocity CO outflows in regions of recent, active star formation is proposed. It is assumed that the velocity field of the neutral gas component can be represented by large-scale uniform motions. From observations of the spatial distribution and from the characteristics of the line shape of the high-velocity molecular gas emission the geometry of the line-emitting regions can be inferred, i.e., the direction in space and the collimating angle of the flow. The model has been applied to regions where a check on presently obtained results is provided by independent optical determinations of the motions of Herbig-Haro objects associated with the CO flows. These two methods are in good agreement and, furthermore, the results obtained provide convincingly strong evidence for the physical association of CO outflows and Herbig-Haro objects. This also supports the common view that a young stellar central source is responsible for the active phenomena observed in its environmental neighborhood. It is noteworthy that within the framework of the model the determination of the flow geometry of the high-velocity gas from CO measurements is independent of the distance to the source and, furthermore, can be done at relatively low spatial resolution. 32 references

Beautiful geometry

CERN Document Server

Maor, Eli

2014-01-01

If you've ever thought that mathematics and art don't mix, this stunning visual history of geometry will change your mind. As much a work of art as a book about mathematics, Beautiful Geometry presents more than sixty exquisite color plates illustrating a wide range of geometric patterns and theorems, accompanied by brief accounts of the fascinating history and people behind each. With artwork by Swiss artist Eugen Jost and text by acclaimed math historian Eli Maor, this unique celebration of geometry covers numerous subjects, from straightedge-and-compass constructions to intriguing configur

Perception of global facial geometry is modulated through experience

Directory of Open Access Journals (Sweden)

Meike Ramon

2015-03-01

Full Text Available Identification of personally familiar faces is highly efficient across various viewing conditions. While the presence of robust facial representations stored in memory is considered to aid this process, the mechanisms underlying invariant identification remain unclear. Two experiments tested the hypothesis that facial representations stored in memory are associated with differential perceptual processing of the overall facial geometry. Subjects who were personally familiar or unfamiliar with the identities presented discriminated between stimuli whose overall facial geometry had been manipulated to maintain or alter the original facial configuration (see Barton, Zhao & Keenan, 2003. The results demonstrate that familiarity gives rise to more efficient processing of global facial geometry, and are interpreted in terms of increased holistic processing of facial information that is maintained across viewing distances.

Revolutions of Geometry

CERN Document Server

O'Leary, Michael

2010-01-01

Guides readers through the development of geometry and basic proof writing using a historical approach to the topic. In an effort to fully appreciate the logic and structure of geometric proofs, Revolutions of Geometry places proofs into the context of geometry's history, helping readers to understand that proof writing is crucial to the job of a mathematician. Written for students and educators of mathematics alike, the book guides readers through the rich history and influential works, from ancient times to the present, behind the development of geometry. As a result, readers are successfull

Hand-Geometry Recognition Based on Contour Parameters

NARCIS (Netherlands)

Veldhuis, Raymond N.J.; Bazen, A.M.; Booij, W.D.T.; Hendrikse, A.J.; Jain, A.K.; Ratha, N.K.

This paper demonstrates the feasibility of a new method of hand-geometry recognition based on parameters derived from the contour of the hand. The contour is completely determined by the black-and-white image of the hand and can be derived from it by means of simple image-processing techniques. It

Analogy and Dynamic Geometry System Used to Introduce Three-Dimensional Geometry

Science.gov (United States)

Mammana, M. F.; Micale, B.; Pennisi, M.

2012-01-01

We present a sequence of classroom activities on Euclidean geometry, both plane and space geometry, used to make three dimensional geometry more catchy and simple. The activity consists of a guided research activity that leads the students to discover unexpected properties of two apparently distant geometrical entities, quadrilaterals and…

Functional fixedness and functional reduction as common sense reasonings in chemical equilibrium and in geometry and polarity of molecules

Science.gov (United States)

Furió, C.; Calatayud, M. L.; Bárcenas, S. L.; Padilla, O. M.

2000-09-01

Many of the learning difficulties in the specific domain of chemistry are found not only in the ideas already possessed by students but in the strategic and procedural knowledge that is characteristic of everyday thinking. These defects in procedural knowledge have been described as functional fixedness and functional reduction. This article assesses the procedural difficulties of students (grade 12 and first and third year of university) based on common sense reasoning in two areas of chemistry: chemical equilibrium and geometry and polarity of molecules. In the first area, the theme of external factors affecting equilibria (temperature and concentration change) was selected because the explanations given by the students could be analyzed easily. The existence of a functional fixedness where Le Chatelier's principle was almost exclusively applied by rote could be observed, with this being the cause of the incorrect responses given to the proposed items. Functional fixedness of the Lewis structure also led to an incorrect prediction of molecular geometry. When molecular geometry was correctly determined by the students, it seemed that other methodological or procedural difficulties appeared when the task was to determine molecular polarity. The students showed a tendency, in many cases, to reduce the factors affecting molecular polarity in two possible ways: (a) assuming that polarity depends only on shape (geometric functional reduction) or (b) assuming that molecular polarity depends only on the polarity of bonds (bonding functional reduction).

Information geometry

CERN Document Server

Ay, Nihat; Lê, Hông Vân; Schwachhöfer, Lorenz

2017-01-01

The book provides a comprehensive introduction and a novel mathematical foundation of the field of information geometry with complete proofs and detailed background material on measure theory, Riemannian geometry and Banach space theory. Parametrised measure models are defined as fundamental geometric objects, which can be both finite or infinite dimensional. Based on these models, canonical tensor fields are introduced and further studied, including the Fisher metric and the Amari-Chentsov tensor, and embeddings of statistical manifolds are investigated. This novel foundation then leads to application highlights, such as generalizations and extensions of the classical uniqueness result of Chentsov or the Cramér-Rao inequality. Additionally, several new application fields of information geometry are highlighted, for instance hierarchical and graphical models, complexity theory, population genetics, or Markov Chain Monte Carlo. The book will be of interest to mathematicians who are interested in geometry, inf...

Experimental validation on the effect of material geometries and processing methodology of Polyoxymethylene (POM)

Science.gov (United States)

Hafizzal, Y.; Nurulhuda, A.; Izman, S.; Khadir, AZA

2017-08-01

POM-copolymer bond breaking leads to change depending with respect to processing methodology and material geometries. This paper present the oversights effect on the material integrity due to different geometries and processing methodology. Thermo-analytical methods with reference were used to examine the degradation of thermomechanical while Thermogravimetric Analysis (TGA) was used to judge the thermal stability of sample from its major decomposition temperature. Differential Scanning Calorimetry (DSC) investigation performed to identify the thermal behaviour and thermal properties of materials. The result shown that plastic gear geometries with injection molding at higher tonnage machine more stable thermally rather than resin geometries. Injection plastic gear geometries at low tonnage machine faced major decomposition temperatures at 313.61°C, 305.76 °C and 307.91 °C while higher tonnage processing method are fully decomposed at 890°C, significantly higher compared to low tonnage condition and resin geometries specimen at 398°C. Chemical composition of plastic gear geometries with injection molding at higher and lower tonnage are compare based on their moisture and Volatile Organic Compound (VOC) content, polymeric material content and the absence of filler. Results of higher moisture and Volatile Organic Compound (VOC) content are report in resin geometries (0.120%) compared to higher tonnage of injection plastic gear geometries which is 1.264%. The higher tonnage of injection plastic gear geometry are less sensitive to thermo-mechanical degradation due to polymer chain length and molecular weight of material properties such as tensile strength, flexural strength, fatigue strength and creep resistance.

Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method

DEFF Research Database (Denmark)

Christensen, A. S.; Svendsen, Casper Steinmann; Fedorov, D. G.

2014-01-01

while the rest of the system is treated at the RHF level. MP2 geometry optimization is found to lower the barrier by up to 3.5 kcal/mol compared to RHF optimzations and ONIOM energy refinement and leads to a smoother convergence with respect to the basis set for the reaction profile. For double zeta...

Studies on molecular structure, vibrational spectra and molecular docking analysis of 3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl 4-aminobenzoate

Science.gov (United States)

Suresh, D. M.; Amalanathan, M.; Hubert Joe, I.; Bena Jothy, V.; Diao, Yun-Peng

2014-09-01

The molecular structure, vibrational analysis and molecular docking analysis of the 3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl 4-aminobenzoate (MDDNAB) molecule have been carried out using FT-IR and FT-Raman spectroscopic techniques and DFT method. The equilibrium geometry, harmonic vibrational wave numbers, various bonding features have been computed using density functional method. The calculated molecular geometry has been compared with experimental data. The detailed interpretation of the vibrational spectra has been carried out by using VEDA program. The hyper-conjugative interactions and charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The simulated FT-IR and FT-Raman spectra satisfactorily coincide with the experimental spectra. The PES and charge analysis have been made. The molecular docking was done to identify the binding energy and the Hydrogen bonding with the cancer protein molecule.

Molecular Geometry And Vibrational Spectra of 2'-chloroacetanilide

International Nuclear Information System (INIS)

Gokce, H.

2008-01-01

The molecular structure, vibrational frequencies and the corresponding vibrational assingments of 2'-chloroacetanilide in the ground state have been calculated by using Hartree-Fock (HF) and Density Functional Theory (DFT/B3LYP) methods with 6-311++G(d,p) basis set. The obtained vibrational frequencies and optimized geometric parameters (bond lenghts and angles) are in very good agreement with the experimental data. The comparison of the observed and calculated vibrational frequencies assignments of 2'-chloroacetanilide exhibit that the scaled DFT/B3LYP method is superior to be scaled HF method. Furthermore the calculated Infrared and Raman intensities are also reported

Power deposition in a cylindrical geometry using B-10 coatings

International Nuclear Information System (INIS)

Chung, A.K.; Prelas, M.A.

1983-01-01

The transport of charged particles produced by 10 B (n, α) Li and 235 U (n, νn) ff nuclear reactions in a two region cylindrical geometry is predicted. We employed a mean-range straight-flight approximation to calculate the power deposition by the charged particles in a gaseous medium. Our model demonstrated some features in a cylindrical experiment which were suspected but not proven. In the common slab model used by Guyot et al 1 and Romero 2 , the spatial distribution of power deposition is much flatter than it would be in a cylindrical model. A steeper gradient in the power deposition is expected in a cylindrical geometry than in a slab geometry. We also found that for a standard thickness of Boron-10 coating (1.73 μm) used in NPLs, the expected efficiency of a cylindrical geometry (7.5%) is much lower than the 12% efficiency predicted by the slab model. Indeed the use of slab geometry in modeling current NPL experimental devices is not accurate

An improved injector bunching geometry for ATLAS

Indian Academy of Sciences (India)

This geometry improves the handling of space charge for high-current beams, significantly increases the capture fraction into the primary rf bucket and reduces the capture fraction of the unwanted parasitic rf bucket. Total capture and transport through the PII has been demonstrated as high as 80% of the injected dc beam ...

Geometry essentials for dummies

CERN Document Server

Ryan, Mark

2011-01-01

Just the critical concepts you need to score high in geometry This practical, friendly guide focuses on critical concepts taught in a typical geometry course, from the properties of triangles, parallelograms, circles, and cylinders, to the skills and strategies you need to write geometry proofs. Geometry Essentials For Dummies is perfect for cramming or doing homework, or as a reference for parents helping kids study for exams. Get down to the basics - get a handle on the basics of geometry, from lines, segments, and angles, to vertices, altitudes, and diagonals Conque

Complex analysis and geometry

CERN Document Server

Silva, Alessandro

1993-01-01

The papers in this wide-ranging collection report on the results of investigations from a number of linked disciplines, including complex algebraic geometry, complex analytic geometry of manifolds and spaces, and complex differential geometry.

Machine learning of accurate energy-conserving molecular force fields

Science.gov (United States)

Chmiela, Stefan; Tkatchenko, Alexandre; Sauceda, Huziel E.; Poltavsky, Igor; Schütt, Kristof T.; Müller, Klaus-Robert

2017-01-01

Using conservation of energy—a fundamental property of closed classical and quantum mechanical systems—we develop an efficient gradient-domain machine learning (GDML) approach to construct accurate molecular force fields using a restricted number of samples from ab initio molecular dynamics (AIMD) trajectories. The GDML implementation is able to reproduce global potential energy surfaces of intermediate-sized molecules with an accuracy of 0.3 kcal mol−1 for energies and 1 kcal mol−1 Å̊−1 for atomic forces using only 1000 conformational geometries for training. We demonstrate this accuracy for AIMD trajectories of molecules, including benzene, toluene, naphthalene, ethanol, uracil, and aspirin. The challenge of constructing conservative force fields is accomplished in our work by learning in a Hilbert space of vector-valued functions that obey the law of energy conservation. The GDML approach enables quantitative molecular dynamics simulations for molecules at a fraction of cost of explicit AIMD calculations, thereby allowing the construction of efficient force fields with the accuracy and transferability of high-level ab initio methods. PMID:28508076

F-Theory - From Geometry to Physics and Back

CERN Multimedia

CERN. Geneva

2017-01-01

Compactifications of string theory have the potential to form a bridge between what we believe is a consistent quantum theory of gravity in 10 spacetime dimensions and observed physics in four dimensions. At the same time, beautiful results from mathematics, especially algebraic geometry, are directly linked to some of the key concepts in modern particle and quantum field theory. This theory colloquium will illustrate some of these ideas in the context of F-theory, which provides a non-perturbative formulation of a class of string compactifications in their geometric regime. Recent applications of F-theory range from very concrete suggestions to address known challenges in physics beyond the Standard Model to the 'physicalization of geometry' to the construction and investigations of strongly coupled quantum field theories in various dimensions. After reviewing examples of such applications we will conclude by demonstrating the close links between geometry and physics in F-theory via some new results on the r...

Relaxed geometries and dipole moments of positron complexes with diatomic molecules

Energy Technology Data Exchange (ETDEWEB)

Assafrao, Denise; Mohallem, Jose R, E-mail: rachid@fisica.ufmg.b [Laboratorio de Atomos e Moleculas Especiais, Departamento de Fisica, ICEx, Universidade Federal de Minas Gerais, CP 702, 30123-970, Belo Horizonte, MG (Brazil)

2010-01-01

Relaxed geometries and dipole moments of diatomic molecules interacting with a slow positron are reported as functions of the positron distance to the more electronegative atom. A molecular model for the complex that allows applications to large systems is used. The electron population on the positron is proposed as a weighting function to calculate the average quantities. Results show Self-Consistent-Field quality or better.

Parametric Geometry, Structured Grid Generation, and Initial Design Study for REST-Class Hypersonic Inlets

Science.gov (United States)

Ferlemann, Paul G.; Gollan, Rowan J.

2010-01-01

Computational design and analysis of three-dimensional hypersonic inlets with shape transition has been a significant challenge due to the complex geometry and grid required for three-dimensional viscous flow calculations. Currently, the design process utilizes an inviscid design tool to produce initial inlet shapes by streamline tracing through an axisymmetric compression field. However, the shape is defined by a large number of points rather than a continuous surface and lacks important features such as blunt leading edges. Therefore, a design system has been developed to parametrically construct true CAD geometry and link the topology of a structured grid to the geometry. The Adaptive Modeling Language (AML) constitutes the underlying framework that is used to build the geometry and grid topology. Parameterization of the CAD geometry allows the inlet shapes produced by the inviscid design tool to be generated, but also allows a great deal of flexibility to modify the shape to account for three-dimensional viscous effects. By linking the grid topology to the parametric geometry, the GridPro grid generation software can be used efficiently to produce a smooth hexahedral multiblock grid. To demonstrate the new capability, a matrix of inlets were designed by varying four geometry parameters in the inviscid design tool. The goals of the initial design study were to explore inviscid design tool geometry variations with a three-dimensional analysis approach, demonstrate a solution rate which would enable the use of high-fidelity viscous three-dimensional CFD in future design efforts, process the results for important performance parameters, and perform a sample optimization.

Theoretical Characterization of the Spectral Density of the Water-Soluble Chlorophyll-Binding Protein from Combined Quantum Mechanics/Molecular Mechanics Molecular Dynamics Simulations.

Science.gov (United States)

Rosnik, Andreana M; Curutchet, Carles

2015-12-08

Over the past decade, both experimentalists and theorists have worked to develop methods to describe pigment-protein coupling in photosynthetic light-harvesting complexes in order to understand the molecular basis of quantum coherence effects observed in photosynthesis. Here we present an improved strategy based on the combination of quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations and excited-state calculations to predict the spectral density of electronic-vibrational coupling. We study the water-soluble chlorophyll-binding protein (WSCP) reconstituted with Chl a or Chl b pigments as the system of interest and compare our work with data obtained by Pieper and co-workers from differential fluorescence line-narrowing spectra (Pieper et al. J. Phys. Chem. B 2011, 115 (14), 4042-4052). Our results demonstrate that the use of QM/MM MD simulations where the nuclear positions are still propagated at the classical level leads to a striking improvement of the predicted spectral densities in the middle- and high-frequency regions, where they nearly reach quantitative accuracy. This demonstrates that the so-called "geometry mismatch" problem related to the use of low-quality structures in QM calculations, not the quantum features of pigments high-frequency motions, causes the failure of previous studies relying on similar protocols. Thus, this work paves the way toward quantitative predictions of pigment-protein coupling and the comprehension of quantum coherence effects in photosynthesis.

Computational modeling of geometry dependent phonon transport in silicon nanostructures

Science.gov (United States)

Cheney, Drew A.

Recent experiments have demonstrated that thermal properties of semiconductor nanostructures depend on nanostructure boundary geometry. Phonons are quantized mechanical vibrations that are the dominant carrier of heat in semiconductor materials and their aggregate behavior determine a nanostructure's thermal performance. Phonon-geometry scattering processes as well as waveguiding effects which result from coherent phonon interference are responsible for the shape dependence of thermal transport in these systems. Nanoscale phonon-geometry interactions provide a mechanism by which nanostructure geometry may be used to create materials with targeted thermal properties. However, the ability to manipulate material thermal properties via controlling nanostructure geometry is contingent upon first obtaining increased theoretical understanding of fundamental geometry induced phonon scattering processes and having robust analytical and computational models capable of exploring the nanostructure design space, simulating the phonon scattering events, and linking the behavior of individual phonon modes to overall thermal behavior. The overall goal of this research is to predict and analyze the effect of nanostructure geometry on thermal transport. To this end, a harmonic lattice-dynamics based atomistic computational modeling tool was created to calculate phonon spectra and modal phonon transmission coefficients in geometrically irregular nanostructures. The computational tool is used to evaluate the accuracy and regimes of applicability of alternative computational techniques based upon continuum elastic wave theory. The model is also used to investigate phonon transmission and thermal conductance in diameter modulated silicon nanowires. Motivated by the complexity of the transmission results, a simplified model based upon long wavelength beam theory was derived and helps explain geometry induced phonon scattering of low frequency nanowire phonon modes.

Demonstration of molecular beam epitaxy and a semiconducting band structure for I-Mn-V compounds

International Nuclear Information System (INIS)

Jungwirth, T.; Novak, V.; Cukr, M.; Zemek, J.; Marti, X.; Horodyska, P.; Nemec, P.; Holy, V.; Maca, F.; Shick, A. B.; Masek, J.; Kuzel, P.; Nemec, I.; Gallagher, B. L.; Campion, R. P.; Foxon, C. T.; Wunderlich, J.

2011-01-01

Our ab initio theory calculations predict a semiconducting band structure of I-Mn-V compounds. We demonstrate on LiMnAs that high-quality materials with group-I alkali metals in the crystal structure can be grown by molecular beam epitaxy. Optical measurements on the LiMnAs epilayers are consistent with the theoretical electronic structure. Our calculations also reproduce earlier reports of high antiferromagnetic ordering temperature and predict large, spin-orbit-coupling-induced magnetic anisotropy effects. We propose a strategy for employing antiferromagnetic semiconductors in high-temperature semiconductor spintronics.

The Use of Molecular Modeling as "Pseudoexperimental" Data for Teaching VSEPR as a Hands-On General Chemistry Activity

Science.gov (United States)

Martin, Christopher B.; Vandehoef, Crissie; Cook, Allison

2015-01-01

A hands-on activity appropriate for first-semester general chemistry students is presented that combines traditional VSEPR methods of predicting molecular geometries with introductory use of molecular modeling. Students analyze a series of previously calculated output files consisting of several molecules each in various geometries. Each structure…

Geometry

CERN Document Server

Pedoe, Dan

1988-01-01

""A lucid and masterly survey."" - Mathematics Gazette Professor Pedoe is widely known as a fine teacher and a fine geometer. His abilities in both areas are clearly evident in this self-contained, well-written, and lucid introduction to the scope and methods of elementary geometry. It covers the geometry usually included in undergraduate courses in mathematics, except for the theory of convex sets. Based on a course given by the author for several years at the University of Minnesota, the main purpose of the book is to increase geometrical, and therefore mathematical, understanding and to he

Stages as models of scene geometry.

Science.gov (United States)

Nedović, Vladimir; Smeulders, Arnold W M; Redert, André; Geusebroek, Jan-Mark

2010-09-01

Reconstruction of 3D scene geometry is an important element for scene understanding, autonomous vehicle and robot navigation, image retrieval, and 3D television. We propose accounting for the inherent structure of the visual world when trying to solve the scene reconstruction problem. Consequently, we identify geometric scene categorization as the first step toward robust and efficient depth estimation from single images. We introduce 15 typical 3D scene geometries called stages, each with a unique depth profile, which roughly correspond to a large majority of broadcast video frames. Stage information serves as a first approximation of global depth, narrowing down the search space in depth estimation and object localization. We propose different sets of low-level features for depth estimation, and perform stage classification on two diverse data sets of television broadcasts. Classification results demonstrate that stages can often be efficiently learned from low-dimensional image representations.

The Finsler spacetime framework. Backgrounds for physics beyond metric geometry

International Nuclear Information System (INIS)

Pfeifer, Christian

2013-11-01

The fundamental structure on which physics is described is the geometric spacetime background provided by a four dimensional manifold equipped with a Lorentzian metric. Most importantly the spacetime manifold does not only provide the stage for physical field theories but its geometry encodes causality, observers and their measurements and gravity simultaneously. This threefold role of the Lorentzian metric geometry of spacetime is one of the key insides of general relativity. During this thesis we extend the background geometry for physics from the metric framework of general relativity to our Finsler spacetime framework and ensure that the threefold role of the geometry of spacetime in physics is not changed. The geometry of Finsler spacetimes is determined by a function on the tangent bundle and includes metric geometry. In contrast to the standard formulation of Finsler geometry our Finsler spacetime framework overcomes the differentiability and existence problems of the geometric objects in earlier attempts to use Finsler geometry as an extension of Lorentzian metric geometry. The development of our nonmetric geometric framework which encodes causality is one central achievement of this thesis. On the basis of our well-defined Finsler spacetime geometry we are able to derive dynamics for the non-metric Finslerian geometry of spacetime from an action principle, obtained from the Einstein-Hilbert action, for the first time. We can complete the dynamics to a non-metric description of gravity by coupling matter fields, also formulated via an action principle, to the geometry of our Finsler spacetimes. We prove that the combined dynamics of the fields and the geometry are consistent with general relativity. Furthermore we demonstrate how to define observers and their measurements solely through the non-metric spacetime geometry. Physical consequence derived on the basis of our Finsler spacetime are: a possible solution to the fly-by anomaly in the solar system; the

The Finsler spacetime framework. Backgrounds for physics beyond metric geometry

Energy Technology Data Exchange (ETDEWEB)

Pfeifer, Christian

2013-11-15

The fundamental structure on which physics is described is the geometric spacetime background provided by a four dimensional manifold equipped with a Lorentzian metric. Most importantly the spacetime manifold does not only provide the stage for physical field theories but its geometry encodes causality, observers and their measurements and gravity simultaneously. This threefold role of the Lorentzian metric geometry of spacetime is one of the key insides of general relativity. During this thesis we extend the background geometry for physics from the metric framework of general relativity to our Finsler spacetime framework and ensure that the threefold role of the geometry of spacetime in physics is not changed. The geometry of Finsler spacetimes is determined by a function on the tangent bundle and includes metric geometry. In contrast to the standard formulation of Finsler geometry our Finsler spacetime framework overcomes the differentiability and existence problems of the geometric objects in earlier attempts to use Finsler geometry as an extension of Lorentzian metric geometry. The development of our nonmetric geometric framework which encodes causality is one central achievement of this thesis. On the basis of our well-defined Finsler spacetime geometry we are able to derive dynamics for the non-metric Finslerian geometry of spacetime from an action principle, obtained from the Einstein-Hilbert action, for the first time. We can complete the dynamics to a non-metric description of gravity by coupling matter fields, also formulated via an action principle, to the geometry of our Finsler spacetimes. We prove that the combined dynamics of the fields and the geometry are consistent with general relativity. Furthermore we demonstrate how to define observers and their measurements solely through the non-metric spacetime geometry. Physical consequence derived on the basis of our Finsler spacetime are: a possible solution to the fly-by anomaly in the solar system; the

Complex algebraic geometry

CERN Document Server

Kollár, János

1997-01-01

This volume contains the lectures presented at the third Regional Geometry Institute at Park City in 1993. The lectures provide an introduction to the subject, complex algebraic geometry, making the book suitable as a text for second- and third-year graduate students. The book deals with topics in algebraic geometry where one can reach the level of current research while starting with the basics. Topics covered include the theory of surfaces from the viewpoint of recent higher-dimensional developments, providing an excellent introduction to more advanced topics such as the minimal model program. Also included is an introduction to Hodge theory and intersection homology based on the simple topological ideas of Lefschetz and an overview of the recent interactions between algebraic geometry and theoretical physics, which involve mirror symmetry and string theory.

Radar orthogonality and radar length in Finsler and metric spacetime geometry

Science.gov (United States)

Pfeifer, Christian

2014-09-01

The radar experiment connects the geometry of spacetime with an observers measurement of spatial length. We investigate the radar experiment on Finsler spacetimes which leads to a general definition of radar orthogonality and radar length. The directions radar orthogonal to an observer form the spatial equal time surface an observer experiences and the radar length is the physical length the observer associates to spatial objects. We demonstrate these concepts on a forth order polynomial Finsler spacetime geometry which may emerge from area metric or premetric linear electrodynamics or in quantum gravity phenomenology. In an explicit generalization of Minkowski spacetime geometry we derive the deviation from the Euclidean spatial length measure in an observers rest frame explicitly.

CMS geometry through 2020

International Nuclear Information System (INIS)

Osborne, I; Brownson, E; Eulisse, G; Jones, C D; Sexton-Kennedy, E; Lange, D J

2014-01-01

CMS faces real challenges with upgrade of the CMS detector through 2020 and beyond. One of the challenges, from the software point of view, is managing upgrade simulations with the same software release as the 2013 scenario. We present the CMS geometry description software model, its integration with the CMS event setup and core software. The CMS geometry configuration and selection is implemented in Python. The tools collect the Python configuration fragments into a script used in CMS workflow. This flexible and automated geometry configuration allows choosing either transient or persistent version of the same scenario and specific version of the same scenario. We describe how the geometries are integrated and validated, and how we define and handle different geometry scenarios in simulation and reconstruction. We discuss how to transparently manage multiple incompatible geometries in the same software release. Several examples are shown based on current implementation assuring consistent choice of scenario conditions. The consequences and implications for multiple/different code algorithms are discussed.

Alternating copolymers and alternative device geometries for organic photovoltaics.

Science.gov (United States)

Inganäs, Olle; Zhang, Fengling; Andersson, Mats R

2012-01-01

The efficiency of conversion of light to electrical energy with the help of conjugated polymers and molecules is rapidly improving. The optical absorption properties of these materials can be designed, and implemented via molecular engineering. Full coverage of the solar spectrum is thus feasible. Narrow absorption spectra allow construction of tandem solar cells. The poor transport properties of these materials require thin devices, which limits optical absorption. Alternative device geometries for these flexible materials compensate for the optical absorption by light trapping, and allow tandem cells.

Analisis Keterampilan Geometri Siswa Dalam Memecahkan Masalah Geometri Berdasarkan Tingkat Berpikir Van Hiele

OpenAIRE

Muhassanah, Nuraini; Sujadi, Imam; Riyadi, Riyadi

2014-01-01

The objective of this research was to describe the VIII grade students geometry skills atSMP N 16 Surakarta in the level 0 (visualization), level 1 (analysis), and level 2 (informaldeduction) van Hiele level of thinking in solving the geometry problem. This research was aqualitative research in the form of case study analyzing deeply the students geometry skill insolving the geometry problem based on van Hiele level of thingking. The subject of this researchwas nine students of VIII grade at ...

Algorithms in Algebraic Geometry

CERN Document Server

Dickenstein, Alicia; Sommese, Andrew J

2008-01-01

In the last decade, there has been a burgeoning of activity in the design and implementation of algorithms for algebraic geometric computation. Some of these algorithms were originally designed for abstract algebraic geometry, but now are of interest for use in applications and some of these algorithms were originally designed for applications, but now are of interest for use in abstract algebraic geometry. The workshop on Algorithms in Algebraic Geometry that was held in the framework of the IMA Annual Program Year in Applications of Algebraic Geometry by the Institute for Mathematics and Its

Non-Euclidean geometry

CERN Document Server

Kulczycki, Stefan

2008-01-01

This accessible approach features two varieties of proofs: stereometric and planimetric, as well as elementary proofs that employ only the simplest properties of the plane. A short history of geometry precedes a systematic exposition of the principles of non-Euclidean geometry.Starting with fundamental assumptions, the author examines the theorems of Hjelmslev, mapping a plane into a circle, the angle of parallelism and area of a polygon, regular polygons, straight lines and planes in space, and the horosphere. Further development of the theory covers hyperbolic functions, the geometry of suff

Geometry on the space of geometries

International Nuclear Information System (INIS)

Christodoulakis, T.; Zanelli, J.

1988-06-01

We discuss the geometric structure of the configuration space of pure gravity. This is an infinite dimensional manifold, M, where each point represents one spatial geometry g ij (x). The metric on M is dictated by geometrodynamics, and from it, the Christoffel symbols and Riemann tensor can be found. A ''free geometry'' tracing a geodesic on the manifold describes the time evolution of space in the strong gravity limit. In a regularization previously introduced by the authors, it is found that M does not have the same dimensionality, D, everywhere, and that D is not a scalar, although it is covariantly constant. In this regularization, it is seen that the path integral measure can be absorbed in a renormalization of the cosmological constant. (author). 19 refs

A Lorentzian quantum geometry

Energy Technology Data Exchange (ETDEWEB)

Grotz, Andreas

2011-10-07

In this thesis, a formulation of a Lorentzian quantum geometry based on the framework of causal fermion systems is proposed. After giving the general definition of causal fermion systems, we deduce space-time as a topological space with an underlying causal structure. Restricting attention to systems of spin dimension two, we derive the objects of our quantum geometry: the spin space, the tangent space endowed with a Lorentzian metric, connection and curvature. In order to get the correspondence to classical differential geometry, we construct examples of causal fermion systems by regularizing Dirac sea configurations in Minkowski space and on a globally hyperbolic Lorentzian manifold. When removing the regularization, the objects of our quantum geometry reduce to the common objects of spin geometry on Lorentzian manifolds, up to higher order curvature corrections.

A Lorentzian quantum geometry

International Nuclear Information System (INIS)

Grotz, Andreas

2011-01-01

In this thesis, a formulation of a Lorentzian quantum geometry based on the framework of causal fermion systems is proposed. After giving the general definition of causal fermion systems, we deduce space-time as a topological space with an underlying causal structure. Restricting attention to systems of spin dimension two, we derive the objects of our quantum geometry: the spin space, the tangent space endowed with a Lorentzian metric, connection and curvature. In order to get the correspondence to classical differential geometry, we construct examples of causal fermion systems by regularizing Dirac sea configurations in Minkowski space and on a globally hyperbolic Lorentzian manifold. When removing the regularization, the objects of our quantum geometry reduce to the common objects of spin geometry on Lorentzian manifolds, up to higher order curvature corrections.

Geometry-dependent DNA-TiO2 immobilization mechanism: A spectroscopic approach

Science.gov (United States)

Silva-Moraes, M. O.; Garcia-Basabe, Y.; de Souza, R. F. B.; Mota, A. J.; Passos, R. R.; Galante, D.; Fonseca Filho, H. D.; Romaguera-Barcelay, Y.; Rocco, M. L. M.; Brito, W. R.

2018-06-01

DNA nucleotides are used as a molecular recognition system on electrodes modified to be applied in the detection of various diseases, but immobilization mechanisms, as well as, charge transfers are not satisfactorily described in the literature. An electrochemical and spectroscopic study was carried out to characterize the molecular groups involved in the direct immobilization of DNA structures on the surface of nanostructured TiO2 with the aim of evaluating the influence of the geometrical aspects. X-ray photoelectron spectroscopy at O1s and P2p core levels indicate that immobilization of DNA samples occurs through covalent (Psbnd Osbnd Ti) bonds. X-ray absorption spectra at the Ti2p edge reinforce this conclusion. A new species at 138.5 eV was reported from P2p XPS spectra analysis which plays an important role in DNA-TiO2 immobilization. The Psbnd Osbnd Ti/Osbnd Ti ratio showed that quantitatively the DNA immobilization mechanism is dependent on their geometry, becoming more efficient for plasmid ds-DNA structures than for PCR ds-DNA structures. The analysis of photoabsorption spectra at C1s edge revealed that the molecular groups that participate in the C1s → LUMO electronic transitions have different pathways in the charge transfer processes at the DNA-TiO2 interface. Our results may contribute to additional studies of immobilization mechanisms understanding the influence of the geometry of different DNA molecules on nanostructured semiconductor and possible impact to the charge transfer processes with application in biosensors or aptamers.

Pressure-area isotherm of a lipid monolayer from molecular dynamics simulations

NARCIS (Netherlands)

Baoukina, Svetlana; Monticelli, Luca; Marrink, Siewert J.; Tieleman, D. Peter

2007-01-01

We calculated the pressure-area isotherm of a dipalmitoyl-phosphatidylcholine (DPPC) lipid monolayer from molecular dynamics simulations using a coarse-grained molecular model. We characterized the monolayer structure, geometry, and phases directly from the simulations and compared the calculated

Geometric Transitions, Topological Strings, and Generalized Complex Geometry

International Nuclear Information System (INIS)

Chuang, Wu-yen

2007-01-01

Mirror symmetry is one of the most beautiful symmetries in string theory. It helps us very effectively gain insights into non-perturbative worldsheet instanton effects. It was also shown that the study of mirror symmetry for Calabi-Yau flux compactification leads us to the territory of ''Non-Kaehlerity''. In this thesis we demonstrate how to construct a new class of symplectic non-Kaehler and complex non-Kaehler string theory vacua via generalized geometric transitions. The class admits a mirror pairing by construction. From a variety of sources, including super-gravity analysis and KK reduction on SU(3) structure manifolds, we conclude that string theory connects Calabi-Yau spaces to both complex non-Kaehler and symplectic non-Kaehler manifolds and the resulting manifolds lie in generalized complex geometry. We go on to study the topological twisted models on a class of generalized complex geometry, bi-Hermitian geometry, which is the most general target space for (2, 2) world-sheet theory with non-trivial H flux turned on. We show that the usual Kaehler A and B models are generalized in a natural way. Since the gauged supergravity is the low energy effective theory for the compactifications on generalized geometries, we study the fate of flux-induced isometry gauging in N = 2 IIA and heterotic strings under non-perturbative instanton effects. Interestingly, we find we have protection mechanisms preventing the corrections to the hyper moduli spaces. Besides generalized geometries, we also discuss the possibility of new NS-NS fluxes in a new doubled formalism

Geometric Transitions, Topological Strings, and Generalized Complex Geometry

Energy Technology Data Exchange (ETDEWEB)

Chuang, Wu-yen; /SLAC /Stanford U., Phys. Dept.

2007-06-29

Mirror symmetry is one of the most beautiful symmetries in string theory. It helps us very effectively gain insights into non-perturbative worldsheet instanton effects. It was also shown that the study of mirror symmetry for Calabi-Yau flux compactification leads us to the territory of ''Non-Kaehlerity''. In this thesis we demonstrate how to construct a new class of symplectic non-Kaehler and complex non-Kaehler string theory vacua via generalized geometric transitions. The class admits a mirror pairing by construction. From a variety of sources, including super-gravity analysis and KK reduction on SU(3) structure manifolds, we conclude that string theory connects Calabi-Yau spaces to both complex non-Kaehler and symplectic non-Kaehler manifolds and the resulting manifolds lie in generalized complex geometry. We go on to study the topological twisted models on a class of generalized complex geometry, bi-Hermitian geometry, which is the most general target space for (2, 2) world-sheet theory with non-trivial H flux turned on. We show that the usual Kaehler A and B models are generalized in a natural way. Since the gauged supergravity is the low energy effective theory for the compactifications on generalized geometries, we study the fate of flux-induced isometry gauging in N = 2 IIA and heterotic strings under non-perturbative instanton effects. Interestingly, we find we have protection mechanisms preventing the corrections to the hyper moduli spaces. Besides generalized geometries, we also discuss the possibility of new NS-NS fluxes in a new doubled formalism.

Geometry and Combinatorics

DEFF Research Database (Denmark)

Kokkendorff, Simon Lyngby

2002-01-01

The subject of this Ph.D.-thesis is somewhere in between continuous and discrete geometry. Chapter 2 treats the geometry of finite point sets in semi-Riemannian hyperquadrics,using a matrix whose entries are a trigonometric function of relative distances in a given point set. The distance...... to the geometry of a simplex in a semi-Riemannian hyperquadric. In chapter 3 we study which finite metric spaces that are realizable in a hyperbolic space in the limit where curvature goes to -∞. We show that such spaces are the so called leaf spaces, the set of degree 1 vertices of weighted trees. We also...... establish results on the limiting geometry of such an isometrically realized leaf space simplex in hyperbolic space, when curvature goes to -∞. Chapter 4 discusses negative type of metric spaces. We give a measure theoretic treatment of this concept and related invariants. The theory developed...

Geometry and billiards

CERN Document Server

Tabachnikov, Serge

2005-01-01

Mathematical billiards describe the motion of a mass point in a domain with elastic reflections off the boundary or, equivalently, the behavior of rays of light in a domain with ideally reflecting boundary. From the point of view of differential geometry, the billiard flow is the geodesic flow on a manifold with boundary. This book is devoted to billiards in their relation with differential geometry, classical mechanics, and geometrical optics. The topics covered include variational principles of billiard motion, symplectic geometry of rays of light and integral geometry, existence and nonexistence of caustics, optical properties of conics and quadrics and completely integrable billiards, periodic billiard trajectories, polygonal billiards, mechanisms of chaos in billiard dynamics, and the lesser-known subject of dual (or outer) billiards. The book is based on an advanced undergraduate topics course (but contains more material than can be realistically taught in one semester). Although the minimum prerequisit...

Geometry and quadratic nonlinearity of charge transfer complexes in solution: A theoretical study

International Nuclear Information System (INIS)

Mukhopadhyay, S.; Ramasesha, S.; Pandey, Ravindra; Das, Puspendu K.

2011-01-01

In this paper, we have computed the quadratic nonlinear optical (NLO) properties of a class of weak charge transfer (CT) complexes. These weak complexes are formed when the methyl substituted benzenes (donors) are added to strong acceptors like chloranil (CHL) or di-chloro-di-cyano benzoquinone (DDQ) in chloroform or in dichloromethane. The formation of such complexes is manifested by the presence of a broad absorption maximum in the visible range of the spectrum where neither the donor nor the acceptor absorbs. The appearance of this visible band is due to CT interactions, which result in strong NLO responses. We have employed the semiempirical intermediate neglect of differential overlap (INDO/S) Hamiltonian to calculate the energy levels of these CT complexes using single and double configuration interaction (SDCI). The solvent effects are taken into account by using the self-consistent reaction field (SCRF) scheme. The geometry of the complex is obtained by exploring different relative molecular geometries by rotating the acceptor with respect to the fixed donor about three different axes. The theoretical geometry that best fits the experimental energy gaps, β HRS and macroscopic depolarization ratios is taken to be the most probable geometry of the complex. Our studies show that the most probable geometry of these complexes in solution is the parallel displaced structure with a significant twist in some cases.

Drawing Dynamic Geometry Figures Online with Natural Language for Junior High School Geometry

Science.gov (United States)

Wong, Wing-Kwong; Yin, Sheng-Kai; Yang, Chang-Zhe

2012-01-01

This paper presents a tool for drawing dynamic geometric figures by understanding the texts of geometry problems. With the tool, teachers and students can construct dynamic geometric figures on a web page by inputting a geometry problem in natural language. First we need to build the knowledge base for understanding geometry problems. With the…

KEMAJUAN BELAJAR SISWA PADA GEOMETRI TRANSFORMASI MENGGUNAKAN AKTIVITAS REFLEKSI GEOMETRI

Directory of Open Access Journals (Sweden)

Irkham Ulil Albab

2014-10-01

Full Text Available Abstrak: Penelitian ini bertujuan untuk mendeskripsikan kemajuan belajar siswa pada materi geometri transformasi yang didukung dengan serangkaian aktivitas belajar berdasarkan Pendidikan Matematika Realistik Indonesia. Penelitian didesain melalui tiga tahap, yaitu tahapan perancangan desain awal, pengujian desain melalui pembelajaran awal dan pembelajaran eksperimental, dan tahap analisis retrospektif. Dalam penelitian ini, Hypothetical Learning Trajectory, HLT (HLT berperan penting sebagai desain pembelajaran sekaligus instrumen penelitian. HLT diujikan terhadap 26 siswa kelas VII. Data dikumpulkan dengan teknik wawancara, pengamatan, dan catatan lapangan. Hasil penelitian menunjukkan bahwa desain pembelajaran ini mampu menstimulasi siswa untuk memberikan karakteristik refleksi dan transformasi geometri lainnya secara informal, mengklasifikasikannya dalam transformasi isometri pada level kedua, dan menemukan garis bantuan refleksi pada level yang lebih formal. Selain itu, garis bantuan refleksi digunakan oleh siswa untuk menggambar bayangan refleksi dan pola pencerminan serta memahami bentuk rotasi dan translasi sebagai kombinasi refleksi adalah level tertinggi. Keyword: transformasi geometri, kombinasi refleksi, rotasi, translasi, design research, HLT STUDENTS’ LEARNING PROGRESS ON TRANSFORMATION GEOMETRY USING THE GEOMETRY REFLECTION ACTIVITIES Abstract: This study was aimed at describing the students’ learning progress on transformation geometry supported by a set of learning activities based on Indonesian Realistic Mathematics Education. The study was designed into three stages, that is, the preliminary design stage, the design testing through initial instruction and experiment, and the restrospective analysis stage. In this study, Hypothetical Learning Trajectory (HLT played an important role as an instructional design and a research instrument. HLT was tested to 26 seventh grade students. The data were collected through interviews

Software Geometry in Simulations

Science.gov (United States)

Alion, Tyler; Viren, Brett; Junk, Tom

2015-04-01

The Long Baseline Neutrino Experiment (LBNE) involves many detectors. The experiment's near detector (ND) facility, may ultimately involve several detectors. The far detector (FD) will be significantly larger than any other Liquid Argon (LAr) detector yet constructed; many prototype detectors are being constructed and studied to motivate a plethora of proposed FD designs. Whether it be a constructed prototype or a proposed ND/FD design, every design must be simulated and analyzed. This presents a considerable challenge to LBNE software experts; each detector geometry must be described to the simulation software in an efficient way which allows for multiple authors to easily collaborate. Furthermore, different geometry versions must be tracked throughout their use. We present a framework called General Geometry Description (GGD), written and developed by LBNE software collaborators for managing software to generate geometries. Though GGD is flexible enough to be used by any experiment working with detectors, we present it's first use in generating Geometry Description Markup Language (GDML) files to interface with LArSoft, a framework of detector simulations, event reconstruction, and data analyses written for all LAr technology users at Fermilab. Brett is the other of the framework discussed here, the General Geometry Description (GGD).

Methods of information geometry

CERN Document Server

Amari, Shun-Ichi

2000-01-01

Information geometry provides the mathematical sciences with a new framework of analysis. It has emerged from the investigation of the natural differential geometric structure on manifolds of probability distributions, which consists of a Riemannian metric defined by the Fisher information and a one-parameter family of affine connections called the \\alpha-connections. The duality between the \\alpha-connection and the (-\\alpha)-connection together with the metric play an essential role in this geometry. This kind of duality, having emerged from manifolds of probability distributions, is ubiquitous, appearing in a variety of problems which might have no explicit relation to probability theory. Through the duality, it is possible to analyze various fundamental problems in a unified perspective. The first half of this book is devoted to a comprehensive introduction to the mathematical foundation of information geometry, including preliminaries from differential geometry, the geometry of manifolds or probability d...

Developments in special geometry

International Nuclear Information System (INIS)

Mohaupt, Thomas; Vaughan, Owen

2012-01-01

We review the special geometry of N = 2 supersymmetric vector and hypermultiplets with emphasis on recent developments and applications. A new formulation of the local c-map based on the Hesse potential and special real coordinates is presented. Other recent developments include the Euclidean version of special geometry, and generalizations of special geometry to non-supersymmetric theories. As applications we discuss the proof that the local r-map and c-map preserve geodesic completeness, and the construction of four- and five-dimensional static solutions through dimensional reduction over time. The shared features of the real, complex and quaternionic version of special geometry are stressed throughout.

The design of geometry teaching: learning from the geometry textbooks of Godfrey and Siddons

OpenAIRE

Fujita, Taro; Jones, Keith

2002-01-01

Deciding how to teach geometry remains a demanding task with one of major arguments being about how to combine the intuitive and deductive aspects of geometry into an effective teaching design. In order to try to obtain an insight into tackling this issue, this paper reports an analysis of innovative geometry textbooks which were published in the early part of the 20th Century, a time when significant efforts were being made to improve the teaching and learning of geometry. The analysis sugge...

Measuring striving for understanding and learning value of geometry: a validity study

Science.gov (United States)

Ubuz, Behiye; Aydınyer, Yurdagül

2017-11-01

The current study aimed to construct a questionnaire that measures students' personality traits related to striving for understanding and learning value of geometry and then examine its psychometric properties. Through the use of multiple methods on two independent samples of 402 and 521 middle school students, two studies were performed to address this issue to provide support for its validity. In Study 1, exploratory factor analysis indicated the two-factor model. In Study 2, confirmatory factor analysis indicated the better fit of two-factor model compared to one or three-factor model. Convergent and discriminant validity evidence provided insight into the distinctiveness of the two factors. Subgroup validity evidence revealed gender differences for striving for understanding geometry trait favouring girls and grade level differences for learning value of geometry trait favouring the sixth- and seventh-grade students. Predictive validity evidence demonstrated that the striving for understanding geometry trait but not learning value of geometry trait was significantly correlated with prior mathematics achievement. In both studies, each factor and the entire questionnaire showed satisfactory reliability. In conclusion, the questionnaire was psychometrically sound.

Manipulating molecular quantum states with classical metal atom inputs: demonstration of a single molecule NOR logic gate.

Science.gov (United States)

Soe, We-Hyo; Manzano, Carlos; Renaud, Nicolas; de Mendoza, Paula; De Sarkar, Abir; Ample, Francisco; Hliwa, Mohamed; Echavarren, Antonio M; Chandrasekhar, Natarajan; Joachim, Christian

2011-02-22

Quantum states of a trinaphthylene molecule were manipulated by putting its naphthyl branches in contact with single Au atoms. One Au atom carries 1-bit of classical information input that is converted into quantum information throughout the molecule. The Au-trinaphthylene electronic interactions give rise to measurable energy shifts of the molecular electronic states demonstrating a NOR logic gate functionality. The NOR truth table of the single molecule logic gate was characterized by means of scanning tunnelling spectroscopy.

Sources of hyperbolic geometry

CERN Document Server

Stillwell, John

1996-01-01

This book presents, for the first time in English, the papers of Beltrami, Klein, and Poincaré that brought hyperbolic geometry into the mainstream of mathematics. A recognition of Beltrami comparable to that given the pioneering works of Bolyai and Lobachevsky seems long overdue-not only because Beltrami rescued hyperbolic geometry from oblivion by proving it to be logically consistent, but because he gave it a concrete meaning (a model) that made hyperbolic geometry part of ordinary mathematics. The models subsequently discovered by Klein and Poincaré brought hyperbolic geometry even further down to earth and paved the way for the current explosion of activity in low-dimensional geometry and topology. By placing the works of these three mathematicians side by side and providing commentaries, this book gives the student, historian, or professional geometer a bird's-eye view of one of the great episodes in mathematics. The unified setting and historical context reveal the insights of Beltrami, Klein, and Po...

Geometry optimization of zirconium sulfophenylphosphonate layers by molecular simulation methods

Czech Academy of Sciences Publication Activity Database

Škoda, J.; Pospíšil, M.; Kovář, P.; Melánová, Klára; Svoboda, J.; Beneš, L.; Zima, Vítězslav

2018-01-01

Roč. 24, č. 1 (2018), s. 1-12, č. článku 10. ISSN 1610-2940 R&D Projects: GA ČR(CZ) GA14-13368S; GA ČR(CZ) GA17-10639S Institutional support: RVO:61389013 Keywords : zirconium sulfophenylphosphonate * intercalation * molecular simulation Subject RIV: CA - Inorganic Chemistry OBOR OECD: Inorganic and nuclear chemistry Impact factor: 1.425, year: 2016

Stationary bubbles and their tunneling channels toward trivial geometry

Energy Technology Data Exchange (ETDEWEB)

Chen, Pisin; Yeom, Dong-han [Leung Center for Cosmology and Particle Astrophysics, National Taiwan University, Taipei 10617, Taiwan (China); Domènech, Guillem; Sasaki, Misao, E-mail: pisinchen@phys.ntu.edu.tw, E-mail: guillem.domenech@yukawa.kyoto-u.ac.jp, E-mail: misao@yukawa.kyoto-u.ac.jp, E-mail: innocent.yeom@gmail.com [Yukawa Institute for Theoretical Physics, Kyoto University, Kyoto 606-8502 (Japan)

2016-04-01

In the path integral approach, one has to sum over all histories that start from the same initial condition in order to obtain the final condition as a superposition of histories. Applying this into black hole dynamics, we consider stable and unstable stationary bubbles as a reasonable and regular initial condition. We find examples where the bubble can either form a black hole or tunnel toward a trivial geometry, i.e., with no singularity nor event horizon. We investigate the dynamics and tunneling channels of true vacuum bubbles for various tensions. In particular, in line with the idea of superposition of geometries, we build a classically stable stationary thin-shell solution in a Minkowski background where its fate is probabilistically given by non-perturbative effects. Since there exists a tunneling channel toward a trivial geometry in the entire path integral, the entire information is encoded in the wave function. This demonstrates that the unitarity is preserved and there is no loss of information when viewed from the entire wave function of the universe, whereas a semi-classical observer, who can see only a definitive geometry, would find an effective loss of information. This may provide a resolution to the information loss dilemma.

The projective hinge: phylogeny and ontogeny for a new descriptive geometry

Directory of Open Access Journals (Sweden)

Agostino De Rosa

2012-06-01

Full Text Available The architect- draughtsman uses a theoretical–graphic code whose foundations - of obvious Platonic lineage - attempt to organize and make sense to the reality. Perhaps the most powerful tool that he has in his hands  to translate the existing world in a dense and polysemous model and to envisage the future one, in a compelling and creative way, becomes from descriptive geometry. Today, the context in which the architect works is violently changed and the "geometry", in the digital image, seems to have lost memory of its projective origins. Two loci - one related to the stonecutting’s tradition, the other to the experiences of contemporary art - seem to be able to bring out in a renewed way, "the figures of the demonstration" associated with descriptive geometry.

The geometry description markup language

International Nuclear Information System (INIS)

Chytracek, R.

2001-01-01

Currently, a lot of effort is being put on designing complex detectors. A number of simulation and reconstruction frameworks and applications have been developed with the aim to make this job easier. A very important role in this activity is played by the geometry description of the detector apparatus layout and its working environment. However, no real common approach to represent geometry data is available and such data can be found in various forms starting from custom semi-structured text files, source code (C/C++/FORTRAN), to XML and database solutions. The XML (Extensible Markup Language) has proven to provide an interesting approach for describing detector geometries, with several different but incompatible XML-based solutions existing. Therefore, interoperability and geometry data exchange among different frameworks is not possible at present. The author introduces a markup language for geometry descriptions. Its aim is to define a common approach for sharing and exchanging of geometry description data. Its requirements and design have been driven by experience and user feedback from existing projects which have their geometry description in XML

Complex analysis and CR geometry

CERN Document Server

Zampieri, Giuseppe

2008-01-01

Cauchy-Riemann (CR) geometry is the study of manifolds equipped with a system of CR-type equations. Compared to the early days when the purpose of CR geometry was to supply tools for the analysis of the existence and regularity of solutions to the \\bar\\partial-Neumann problem, it has rapidly acquired a life of its own and has became an important topic in differential geometry and the study of non-linear partial differential equations. A full understanding of modern CR geometry requires knowledge of various topics such as real/complex differential and symplectic geometry, foliation theory, the geometric theory of PDE's, and microlocal analysis. Nowadays, the subject of CR geometry is very rich in results, and the amount of material required to reach competence is daunting to graduate students who wish to learn it. However, the present book does not aim at introducing all the topics of current interest in CR geometry. Instead, an attempt is made to be friendly to the novice by moving, in a fairly relaxed way, f...

Global aspects of complex geometry

CERN Document Server

Catanese, Fabrizio; Huckleberry, Alan T

2006-01-01

Present an overview of developments in Complex Geometry. This book covers topics that range from curve and surface theory through special varieties in higher dimensions, moduli theory, Kahler geometry, and group actions to Hodge theory and characteristic p-geometry.

Analytic geometry

CERN Document Server

Burdette, A C

1971-01-01

Analytic Geometry covers several fundamental aspects of analytic geometry needed for advanced subjects, including calculus.This book is composed of 12 chapters that review the principles, concepts, and analytic proofs of geometric theorems, families of lines, the normal equation of the line, and related matters. Other chapters highlight the application of graphing, foci, directrices, eccentricity, and conic-related topics. The remaining chapters deal with the concept polar and rectangular coordinates, surfaces and curves, and planes.This book will prove useful to undergraduate trigonometric st

Vector geometry

CERN Document Server

Robinson, Gilbert de B

2011-01-01

This brief undergraduate-level text by a prominent Cambridge-educated mathematician explores the relationship between algebra and geometry. An elementary course in plane geometry is the sole requirement for Gilbert de B. Robinson's text, which is the result of several years of teaching and learning the most effective methods from discussions with students. Topics include lines and planes, determinants and linear equations, matrices, groups and linear transformations, and vectors and vector spaces. Additional subjects range from conics and quadrics to homogeneous coordinates and projective geom

Physics- and engineering knowledge-based geometry repair system for robust parametric CAD geometries

OpenAIRE

Li, Dong

2012-01-01

In modern multi-objective design optimisation, an effective geometry engine is becoming an essential tool and its performance has a significant impact on the entire process. Building a parametric geometry requires difficult compromises between the conflicting goals of robustness and flexibility. The work presents a solution for improving the robustness of parametric geometry models by capturing and modelling relative engineering knowledge into a surrogate model, and deploying it automatically...

Electron correlation effects on geometries and 19F shieldings of fluorobenzenes

International Nuclear Information System (INIS)

Webb, G.A.; Karadakov, P.B.; England, J.A.

2000-01-01

In order to include the effects of electron correlation in ab initio molecular orbital calculations it is necessary to go beyond the single determinant Hartree-Fock (HF) level of theory. In the present investigation the influences of both dynamic and non-dynamic correlation effects on the optimised geometries and 19 F nuclear shielding calculations of the twelve fluorobenzenes are reported.The non-dynamic electron correlation effects are represented by complete-active space self-consistent field (CASSCF) calculations. Second- and fourth-order Moller-Plesset (MP2 and MP4) calculations are used to describe the dynamic electron correlation effects. Some density-functional (DFT) results are also reported which do not distinguish between dynamic and non-dynamic electron correlation. Following the correlated geometry optimisations 19 F nuclear shielding calculations were performed using the gauge-included atomic orbitals (GIAO) procedure, these were undertaken with wave functions which include various levels of electron correlation including HF, CASSCF and MP2. For the calculations of the optimised geometries, and some of the nuclear shieldings the 6-13G** basis set s used whereas the locally-dense [6-13G** on C and H and 6-311++G(2d,2p) on F] set is used for some of the shielding calculations. A comparison of the results of HF shielding calculations using other basis sets is included. Comparison of the calculated geometry and shielding results with relevant, reported, experimental data is made. (author)

Solvent fluctuations and nuclear quantum effects modulate the molecular hyperpolarizability of water

Science.gov (United States)

Liang, Chungwen; Tocci, Gabriele; Wilkins, David M.; Grisafi, Andrea; Roke, Sylvie; Ceriotti, Michele

2017-07-01

Second-harmonic scattering (SHS) experiments provide a unique approach to probe noncentrosymmetric environments in aqueous media, from bulk solutions to interfaces, living cells, and tissue. A central assumption made in analyzing SHS experiments is that each molecule scatters light according to a constant molecular hyperpolarizability tensor β(2 ). Here, we investigate the dependence of the molecular hyperpolarizability of water on its environment and internal geometric distortions, in order to test the hypothesis of constant β(2 ). We use quantum chemistry calculations of the hyperpolarizability of a molecule embedded in point-charge environments obtained from simulations of bulk water. We demonstrate that both the heterogeneity of the solvent configurations and the quantum mechanical fluctuations of the molecular geometry introduce large variations in the nonlinear optical response of water. This finding has the potential to change the way SHS experiments are interpreted: In particular, isotopic differences between H2O and D2O could explain recent SHS observations. Finally, we show that a machine-learning framework can predict accurately the fluctuations of the molecular hyperpolarizability. This model accounts for the microscopic inhomogeneity of the solvent and represents a step towards quantitative modeling of SHS experiments.

The intrinsic geometry of the human brain connectome.

Science.gov (United States)

Ye, Allen Q; Ajilore, Olusola A; Conte, Giorgio; GadElkarim, Johnson; Thomas-Ramos, Galen; Zhan, Liang; Yang, Shaolin; Kumar, Anand; Magin, Richard L; G Forbes, Angus; Leow, Alex D

2015-12-01

This paper describes novel methods for constructing the intrinsic geometry of the human brain connectome using dimensionality-reduction techniques. We posit that the high-dimensional, complex geometry that represents this intrinsic topology can be mathematically embedded into lower dimensions using coupling patterns encoded in the corresponding brain connectivity graphs. We tested both linear and nonlinear dimensionality-reduction techniques using the diffusion-weighted structural connectome data acquired from a sample of healthy subjects. Results supported the nonlinearity of brain connectivity data, as linear reduction techniques such as the multidimensional scaling yielded inferior lower-dimensional embeddings. To further validate our results, we demonstrated that for tractography-derived structural connectome more influential regions such as rich-club members of the brain are more centrally mapped or embedded. Further, abnormal brain connectivity can be visually understood by inspecting the altered geometry of these three-dimensional (3D) embeddings that represent the topology of the human brain, as illustrated using simulated lesion studies of both targeted and random removal. Last, in order to visualize brain's intrinsic topology we have developed software that is compatible with virtual reality technologies, thus allowing researchers to collaboratively and interactively explore and manipulate brain connectome data.

Noncommutative geometry

CERN Document Server

Connes, Alain

1994-01-01

This English version of the path-breaking French book on this subject gives the definitive treatment of the revolutionary approach to measure theory, geometry, and mathematical physics developed by Alain Connes. Profusely illustrated and invitingly written, this book is ideal for anyone who wants to know what noncommutative geometry is, what it can do, or how it can be used in various areas of mathematics, quantization, and elementary particles and fields.Key Features* First full treatment of the subject and its applications* Written by the pioneer of this field* Broad applications in mathemat

Geometry Revealed

CERN Document Server

Berger, Marcel

2010-01-01

Both classical geometry and modern differential geometry have been active subjects of research throughout the 20th century and lie at the heart of many recent advances in mathematics and physics. The underlying motivating concept for the present book is that it offers readers the elements of a modern geometric culture by means of a whole series of visually appealing unsolved (or recently solved) problems that require the creation of concepts and tools of varying abstraction. Starting with such natural, classical objects as lines, planes, circles, spheres, polygons, polyhedra, curves, surfaces,

Discrete differential geometry. Consistency as integrability

OpenAIRE

Bobenko, Alexander I.; Suris, Yuri B.

2005-01-01

A new field of discrete differential geometry is presently emerging on the border between differential and discrete geometry. Whereas classical differential geometry investigates smooth geometric shapes (such as surfaces), and discrete geometry studies geometric shapes with finite number of elements (such as polyhedra), the discrete differential geometry aims at the development of discrete equivalents of notions and methods of smooth surface theory. Current interest in this field derives not ...

The influence of polyol type on cell geometry and the thermal stability of polyurethane foams

Directory of Open Access Journals (Sweden)

Prendžov Slobodan J.

2006-01-01

Full Text Available The aim of this study was to examine the influence of substituting defined amounts of polyol Voranol 3322 by polyol Voranol CP 1055 on the cell geometry and thermal stability of the synthesized flexible polyurethane foams. The influence of the amount of antipyrene on the cell geometry and their thermal stability was also investigated. The following components were used in the synthesis of the polyurethanes: a mixture of two polyols (Voranol 3322 with the hydroxyl number 47 mg KOH/g, mean molecular mass 3400 and Voranol CP 1055 with the hydroxyl number 156 mg KOH/g, mean molecular mass 1000, toluene discarnate as the isocyanate component, a combination of an organic-metallic compound and a tertiary amine as catalysts, surfactant and water as the coreactant. The thermal stability was determined by thermogravimetric analysis (in a nitrogen atmosphere. The cell geometry was analyzed by optical microscopy. Examination of the cell geometry revealed different cell shapes. The form factor as an indicator of cell deviation from spherical shape increased (more round forms were observed with increasing amount of Voranol CP 1055. The TG examination showed that specimens with 6 and 8 g of Voranol 3322 substituted by Voranol CP 1055 completely degraded at 350 °C, while foams with 10 and 12 g of Voranol 3322 substituted by Voranol CP 1055 displayed lower mass loss at higher temperatures and had residual masses of 46 % and 43 % at 600°C respectively. The addition of antipyrene in an amount of 1% (based on the amount of polyol contributed to improved thermal stability, no visible color change of the specimen tested at 210°C for 40 minutes, and to rounder cell forms. Considering the obtained results it can be concluded that an increase in the amount of Voranol CP 1055 yielded more spherically shaped cells and better thermal stability of the synthesized flexible polyurethane foams. The addition of antipyrene improves the thermal stability and the cell geometry.

Spinorial Geometry and Branes

International Nuclear Information System (INIS)

Sloane, Peter

2007-01-01

We adapt the spinorial geometry method introduced in [J. Gillard, U. Gran and G. Papadopoulos, 'The spinorial geometry of supersymmetric backgrounds,' Class. Quant. Grav. 22 (2005) 1033 [ (arXiv:hep-th/0410155)

A dissipative particle dynamics method for arbitrarily complex geometries

Science.gov (United States)

Li, Zhen; Bian, Xin; Tang, Yu-Hang; Karniadakis, George Em

2018-02-01

Dissipative particle dynamics (DPD) is an effective Lagrangian method for modeling complex fluids in the mesoscale regime but so far it has been limited to relatively simple geometries. Here, we formulate a local detection method for DPD involving arbitrarily shaped geometric three-dimensional domains. By introducing an indicator variable of boundary volume fraction (BVF) for each fluid particle, the boundary of arbitrary-shape objects is detected on-the-fly for the moving fluid particles using only the local particle configuration. Therefore, this approach eliminates the need of an analytical description of the boundary and geometry of objects in DPD simulations and makes it possible to load the geometry of a system directly from experimental images or computer-aided designs/drawings. More specifically, the BVF of a fluid particle is defined by the weighted summation over its neighboring particles within a cutoff distance. Wall penetration is inferred from the value of the BVF and prevented by a predictor-corrector algorithm. The no-slip boundary condition is achieved by employing effective dissipative coefficients for liquid-solid interactions. Quantitative evaluations of the new method are performed for the plane Poiseuille flow, the plane Couette flow and the Wannier flow in a cylindrical domain and compared with their corresponding analytical solutions and (high-order) spectral element solution of the Navier-Stokes equations. We verify that the proposed method yields correct no-slip boundary conditions for velocity and generates negligible fluctuations of density and temperature in the vicinity of the wall surface. Moreover, we construct a very complex 3D geometry - the "Brown Pacman" microfluidic device - to explicitly demonstrate how to construct a DPD system with complex geometry directly from loading a graphical image. Subsequently, we simulate the flow of a surfactant solution through this complex microfluidic device using the new method. Its

Transient analyses for a molten salt fast reactor with optimized core geometry

Energy Technology Data Exchange (ETDEWEB)

Li, R., E-mail: rui.li@kit.edu [Institute for Nuclear and Energy Technologies (IKET), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, D-76344 Eggenstein-Leopoldshafen (Germany); Wang, S.; Rineiski, A.; Zhang, D. [Institute for Nuclear and Energy Technologies (IKET), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, D-76344 Eggenstein-Leopoldshafen (Germany); Merle-Lucotte, E. [Laboratoire de Physique Subatomique et de Cosmologie – IN2P3 – CNRS/Grenoble INP/UJF, 53, rue des Martyrs, 38026 Grenoble (France)

2015-10-15

Highlights: • MSFR core is analyzed by fully coupling neutronics and thermal-hydraulics codes. • We investigated four types of transients intensively with the optimized core geometry. • It demonstrates MSFR has a high safety potential. - Abstract: Molten salt reactors (MSRs) have encountered a marked resurgence of interest over the past decades, highlighted by their inclusion as one of the six candidate reactors of the Generation IV advanced nuclear power systems. The present work is carried out in the framework of the European FP-7 project EVOL (Evaluation and Viability Of Liquid fuel fast reactor system). One of the project tasks is to report on safety analyses: calculations of reactor transients using various numerical codes for the molten salt fast reactor (MSFR) under different boundary conditions, assumptions, and for different selected scenarios. Based on the original reference core geometry, an optimized geometry was proposed by Rouch et al. (2014. Ann. Nucl. Energy 64, 449) on thermal-hydraulic design aspects to avoid a recirculation zone near the blanket which accumulates heat and very high temperature exceeding the salt boiling point. Using both fully neutronics thermal-hydraulic coupled codes (SIMMER and COUPLE), we also re-confirm the efforts step by step toward a core geometry without the recirculation zone in particular as concerns the modifications of the core geometrical shape. Different transients namely Unprotected Loss of Heat Sink (ULOHS), Unprotected Loss of Flow (ULOF), Unprotected Transient Over Power (UTOP), Fuel Salt Over Cooling (FSOC) are intensively investigated and discussed with the optimized core geometry. It is demonstrated that due to inherent negative feedbacks, an MSFR plant has a high safety potential.

An introduction to incidence geometry

CERN Document Server

De Bruyn, Bart

2016-01-01

This book gives an introduction to the field of Incidence Geometry by discussing the basic families of point-line geometries and introducing some of the mathematical techniques that are essential for their study. The families of geometries covered in this book include among others the generalized polygons, near polygons, polar spaces, dual polar spaces and designs. Also the various relationships between these geometries are investigated. Ovals and ovoids of projective spaces are studied and some applications to particular geometries will be given. A separate chapter introduces the necessary mathematical tools and techniques from graph theory. This chapter itself can be regarded as a self-contained introduction to strongly regular and distance-regular graphs. This book is essentially self-contained, only assuming the knowledge of basic notions from (linear) algebra and projective and affine geometry. Almost all theorems are accompanied with proofs and a list of exercises with full solutions is given at the end...

Spinorial Geometry and Branes

Energy Technology Data Exchange (ETDEWEB)

Sloane, Peter [Department of Mathematics, King' s College, University of London, Strand, London WC2R 2LS (United Kingdom)

2007-09-15

We adapt the spinorial geometry method introduced in [J. Gillard, U. Gran and G. Papadopoulos, 'The spinorial geometry of supersymmetric backgrounds,' Class. Quant. Grav. 22 (2005) 1033 [ (arXiv:hep-th/0410155)

Introduction to non-Euclidean geometry

CERN Document Server

Wolfe, Harold E

2012-01-01

One of the first college-level texts for elementary courses in non-Euclidean geometry, this concise, readable volume is geared toward students familiar with calculus. A full treatment of the historical background explores the centuries-long efforts to prove Euclid's parallel postulate and their triumphant conclusion. Numerous original exercises form an integral part of the book.Topics include hyperbolic plane geometry and hyperbolic plane trigonometry, applications of calculus to the solutions of some problems in hyperbolic geometry, elliptic plane geometry and trigonometry, and the consistenc

Interplay between geometry and temperature in the Casimir effect

Energy Technology Data Exchange (ETDEWEB)

Weber, Alexej

2010-06-23

In this thesis, we investigate the interplay between geometry and temperature in the Casimir effect for the inclined-plates, sphere-plate and cylinder-plate configurations. We use the worldline approach, which combines the string-inspired quantum field theoretical formalism with Monte Carlo techniques. The approach allows the precise computation of Casimir energies in arbitrary geometries. We analyze the dependence of the Casimir energy, force and torque on the separation parameter and temperature T, and find Casimir phenomena which are dominated by long-range fluctuations. We demonstrate that for open geometries, thermal energy densities are typically distributed on scales of thermal wavelengths. As an important consequence, approximation methods for thermal corrections based on local energy-density estimates, such as the proximity-force approximation, are found to become unreliable even at small surface-separations. Whereas the hightemperature behavior is always found to be linear in T, richer power-law behaviors at small temperatures emerge. In particular, thermal forces can develop a non-monotonic behavior. Many novel numerical as well as analytical results are presented. (orig.)

Interplay between geometry and temperature in the Casimir effect

International Nuclear Information System (INIS)

Weber, Alexej

2010-01-01

In this thesis, we investigate the interplay between geometry and temperature in the Casimir effect for the inclined-plates, sphere-plate and cylinder-plate configurations. We use the worldline approach, which combines the string-inspired quantum field theoretical formalism with Monte Carlo techniques. The approach allows the precise computation of Casimir energies in arbitrary geometries. We analyze the dependence of the Casimir energy, force and torque on the separation parameter and temperature T, and find Casimir phenomena which are dominated by long-range fluctuations. We demonstrate that for open geometries, thermal energy densities are typically distributed on scales of thermal wavelengths. As an important consequence, approximation methods for thermal corrections based on local energy-density estimates, such as the proximity-force approximation, are found to become unreliable even at small surface-separations. Whereas the hightemperature behavior is always found to be linear in T, richer power-law behaviors at small temperatures emerge. In particular, thermal forces can develop a non-monotonic behavior. Many novel numerical as well as analytical results are presented. (orig.)

Optical geometry across the horizon

International Nuclear Information System (INIS)

Jonsson, Rickard

2006-01-01

In a recent paper (Jonsson and Westman 2006 Class. Quantum Grav. 23 61), a generalization of optical geometry, assuming a non-shearing reference congruence, is discussed. Here we illustrate that this formalism can be applied to (a finite four-volume) of any spherically symmetric spacetime. In particular we apply the formalism, using a non-static reference congruence, to do optical geometry across the horizon of a static black hole. While the resulting geometry in principle is time dependent, we can choose the reference congruence in such a manner that an embedding of the geometry always looks the same. Relative to the embedded geometry the reference points are then moving. We discuss the motion of photons, inertial forces and gyroscope precession in this framework

An enhanced geometry-independent mesh weight window generator for MCNP

International Nuclear Information System (INIS)

Evans, T.M.; Hendricks, J.S.

1997-01-01

A new, enhanced, weight window generator suite has been developed for MCNP trademark. The new generator correctly estimates importances in either an user-specified, geometry-independent orthogonal grid or in MCNP geometric cells. The geometry-independent option alleviates the need to subdivide the MCNP cell geometry for variance reduction purposes. In addition, the new suite corrects several pathologies in the existing MCNP weight window generator. To verify the correctness of the new implementation, comparisons are performed with the analytical solution for the cell importance. Using the new generator, differences between Monte Carlo generated and analytical importances are less than 0.1%. Also, assumptions implicit in the original MCNP generator are shown to be poor in problems with high scattering media. The new generator is fully compatible with MCNP's AVATAR trademark automatic variance reduction method. The new generator applications, together with AVATAR, gives MCNP an enhanced suite of variance reduction methods. The flexibility and efficacy of this suite is demonstrated in a neutron porosity tool well-logging problem

Towards linearization of atmospheric radiative transfer in spherical geometry

International Nuclear Information System (INIS)

Walter, Holger H.; Landgraf, Jochen

2005-01-01

We present a general approach for the linearization of radiative transfer in a spherical planetary atmosphere. The approach is based on the forward-adjoint perturbation theory. In the first part we develop the theoretical background for a linearization of radiative transfer in spherical geometry. Using an operator formulation of radiative transfer allows one to derive the linearization principles in a universally valid notation. The application of the derived principles is demonstrated for a radiative transfer problem in simplified spherical geometry in the second part of this paper. Here, we calculate the derivatives of the radiance at the top of the atmosphere with respect to the absorption properties of a trace gas species in the case of a nadir-viewing satellite instrument

Convection in Slab and Spheroidal Geometries

Science.gov (United States)

Porter, David H.; Woodward, Paul R.; Jacobs, Michael L.

2000-01-01

Three-dimensional numerical simulations of compressible turbulent thermally driven convection, in both slab and spheroidal geometries, are reviewed and analyzed in terms of velocity spectra and mixing-length theory. The same ideal gas model is used in both geometries, and resulting flows are compared. The piecewise-parabolic method (PPM), with either thermal conductivity or photospheric boundary conditions, is used to solve the fluid equations of motion. Fluid motions in both geometries exhibit a Kolmogorov-like k(sup -5/3) range in their velocity spectra. The longest wavelength modes are energetically dominant in both geometries, typically leading to one convection cell dominating the flow. In spheroidal geometry, a dipolar flow dominates the largest scale convective motions. Downflows are intensely turbulent and up drafts are relatively laminar in both geometries. In slab geometry, correlations between temperature and velocity fluctuations, which lead to the enthalpy flux, are fairly independent of depth. In spheroidal geometry this same correlation increases linearly with radius over the inner 70 percent by radius, in which the local pressure scale heights are a sizable fraction of the radius. The effects from the impenetrable boundary conditions in the slab geometry models are confused with the effects from non-local convection. In spheroidal geometry nonlocal effects, due to coherent plumes, are seen as far as several pressure scale heights from the lower boundary and are clearly distinguishable from boundary effects.

Complex and symplectic geometry

CERN Document Server

Medori, Costantino; Tomassini, Adriano

2017-01-01

This book arises from the INdAM Meeting "Complex and Symplectic Geometry", which was held in Cortona in June 2016. Several leading specialists, including young researchers, in the field of complex and symplectic geometry, present the state of the art of their research on topics such as the cohomology of complex manifolds; analytic techniques in Kähler and non-Kähler geometry; almost-complex and symplectic structures; special structures on complex manifolds; and deformations of complex objects. The work is intended for researchers in these areas.

Initiation to global Finslerian geometry

CERN Document Server

Akbar-Zadeh, Hassan

2006-01-01

After a brief description of the evolution of thinking on Finslerian geometry starting from Riemann, Finsler, Berwald and Elie Cartan, the book gives a clear and precise treatment of this geometry. The first three chapters develop the basic notions and methods, introduced by the author, to reach the global problems in Finslerian Geometry. The next five chapters are independent of each other, and deal with among others the geometry of generalized Einstein manifolds, the classification of Finslerian manifolds of constant sectional curvatures. They also give a treatment of isometric, affine, p

Theoretical analysis of geometry and NMR isotope shift in hydrogen-bonding center of photoactive yellow protein by combination of multicomponent quantum mechanics and ONIOM scheme

Energy Technology Data Exchange (ETDEWEB)

Kanematsu, Yusuke; Tachikawa, Masanori [Quantum Chemistry Division, Yokohama City University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027 (Japan)

2014-11-14

Multicomponent quantum mechanical (MC-QM) calculation has been extended with ONIOM (our own N-layered integrated molecular orbital + molecular mechanics) scheme [ONIOM(MC-QM:MM)] to take account of both the nuclear quantum effect and the surrounding environment effect. The authors have demonstrated the first implementation and application of ONIOM(MC-QM:MM) method for the analysis of the geometry and the isotope shift in hydrogen-bonding center of photoactive yellow protein. ONIOM(MC-QM:MM) calculation for a model with deprotonated Arg52 reproduced the elongation of O–H bond of Glu46 observed by neutron diffraction crystallography. Among the unique isotope shifts in different conditions, the model with protonated Arg52 with solvent effect reasonably provided the best agreement with the corresponding experimental values from liquid NMR measurement. Our results implied the availability of ONIOM(MC-QM:MM) to distinguish the local environment around hydrogen bonds in a biomolecule.

As Demonstrações no Ensino da Geometria: discussões sobre a formação de professores através do uso de novas tecnologias Demonstrations in the Teaching of Geometry: discussions on teacher education through the use of new technologies

Directory of Open Access Journals (Sweden)

Emilia Barra Ferreira

2009-12-01

Full Text Available Este trabalho descreve uma pesquisa realizada junto a professores de Matemática objetivando investigar a contribuição dos ambientes de geometria dinâmica em sua formação, no sentido de incentivá-los ao uso das demonstrações no ensino da Geometria. Considerando-se as demonstrações, pela própria natureza da Matemática, elemento fundamental na construção do conhecimento geométrico, a proposta foi que dificuldades, geralmente encontradas na necessária passagem do conhecimento de natureza empírica àquele de natureza formal, podem ser minimizadas ou superadas através de trabalho em ambientes que possibilitem o experimentar, visualizar, conjecturar, generalizar e demonstrar, como propõem os ambientes de geometria dinâmica. A análise feita baseouse em estudos de Piaget (1983, de Van Hiele (1959 e da Didática da Matemática (BROUSSEAU, 1986, DUVAl, 1995. Desenvolveu-se uma engenharia didática no ambiente proposto e os resultados sugerem que tal trabalho se constitui numa alternativa eficiente no processo de formação de professores no sentido de incentivá-los ao uso das demonstrações. Palavras-chave: Formação de Professores. Demonstrações. Geometria Dinâmica.This paper describes research conducted with mathematics teachers aiming to investigate the contribution of environments of dynamic geometry in their education, to encourage them to use demonstrations in the teaching of geometry. Considering demonstrations, which are by nature a key element in the construction of geometric knowledge, the proposal was that difficulties typically encountered in the necessary passage from empirical knowledge to formal knowledge, can be minimized or overcome through work in environments that allow experimentation, viewing, conjecturing, generalization and demonstration, as proposed by environments of dynamic geometry. The analysis was based on studies of Piaget (1983, Van Hiele (1959 and Didactic of Mathematics (BROUSSEAU, 1986, DUVAL

Determination of preferential rare earth adatom adsorption geometries on Si(001)

International Nuclear Information System (INIS)

Shinde, Aniketa; Cao Juexian; Ouyang Wenjie; Wu Ruqian; Ragan, Regina

2009-01-01

The adsorption patterns of rare earth atoms on Si(001) were investigated using scanning tunneling microscopy measurements and density functional calculations. Stable configurations were systematically determined via calculation of binding energies of various adatom coverage and adsorption geometry. Competition between inter-adatom hybridization and Coulomb repulsion is the mechanism contributing to binding energy minima associated with commonly observed rare earth adsorption geometries. Comparison of stable configurations with experimental scanning tunneling microscopy images demonstrated accuracy of the theoretical models. This paves a way for the understanding of self-assembly of rare earth disilicide nanowires on vicinal Si(001) substrates.

Algebraic geometry in India

Indian Academy of Sciences (India)

algebraic geometry but also in related fields like number theory. ... every vector bundle on the affine space is trivial. (equivalently ... les on a compact Riemann surface to unitary rep- ... tial geometry and topology and was generalised in.

Torsional Newton–Cartan geometry from Galilean gauge theory

International Nuclear Information System (INIS)

Banerjee, Rabin; Mukherjee, Pradip

2016-01-01

Using the recently advanced Galilean gauge theory (GGT) we give a comprehensive construction of torsional Newton–Cartan (NC) geometry. The coupling of a Galilean symmetric model with background NC geometry following GGT is illustrated by a free nonrelativistic scalar field theory. The issue of spatial diffeomorphism (Son and Wingate 2006 Ann. Phys. 321 197–224; Banerjee et al 2015 Phys. Rev. D 91 084021) is focussed from a new angle. The expression of the torsionful connection is worked out, which is in complete parallel with the relativistic theory. Also, smooth transition of the connection to its well known torsionless expression is demonstrated. A complete (implicit) expression of the torsion tensor for the NC spacetime is provided where the first-order variables occur in a suggestive way. The well known result for the temporal part of torsion is reproduced from our expression. (paper)

Generalizing optical geometry

International Nuclear Information System (INIS)

Jonsson, Rickard; Westman, Hans

2006-01-01

We show that by employing the standard projected curvature as a measure of spatial curvature, we can make a certain generalization of optical geometry (Abramowicz M A and Lasota J-P 1997 Class. Quantum Grav. A 14 23-30). This generalization applies to any spacetime that admits a hypersurface orthogonal shearfree congruence of worldlines. This is a somewhat larger class of spacetimes than the conformally static spacetimes assumed in standard optical geometry. In the generalized optical geometry, which in the generic case is time dependent, photons move with unit speed along spatial geodesics and the sideways force experienced by a particle following a spatially straight line is independent of the velocity. Also gyroscopes moving along spatial geodesics do not precess (relative to the forward direction). Gyroscopes that follow a curved spatial trajectory precess according to a very simple law of three-rotation. We also present an inertial force formalism in coordinate representation for this generalization. Furthermore, we show that by employing a new sense of spatial curvature (Jonsson R 2006 Class. Quantum Grav. 23 1)) closely connected to Fermat's principle, we can make a more extensive generalization of optical geometry that applies to arbitrary spacetimes. In general this optical geometry will be time dependent, but still geodesic photons move with unit speed and follow lines that are spatially straight in the new sense. Also, the sideways experienced (comoving) force on a test particle following a line that is straight in the new sense will be independent of the velocity

Introduction to combinatorial geometry

International Nuclear Information System (INIS)

Gabriel, T.A.; Emmett, M.B.

1985-01-01

The combinatorial geometry package as used in many three-dimensional multimedia Monte Carlo radiation transport codes, such as HETC, MORSE, and EGS, is becoming the preferred way to describe simple and complicated systems. Just about any system can be modeled using the package with relatively few input statements. This can be contrasted against the older style geometry packages in which the required input statements could be large even for relatively simple systems. However, with advancements come some difficulties. The users of combinatorial geometry must be able to visualize more, and, in some instances, all of the system at a time. Errors can be introduced into the modeling which, though slight, and at times hard to detect, can have devastating effects on the calculated results. As with all modeling packages, the best way to learn the combinatorial geometry is to use it, first on a simple system then on more complicated systems. The basic technique for the description of the geometry consists of defining the location and shape of the various zones in terms of the intersections and unions of geometric bodies. The geometric bodies which are generally included in most combinatorial geometry packages are: (1) box, (2) right parallelepiped, (3) sphere, (4) right circular cylinder, (5) right elliptic cylinder, (6) ellipsoid, (7) truncated right cone, (8) right angle wedge, and (9) arbitrary polyhedron. The data necessary to describe each of these bodies are given. As can be easily noted, there are some subsets included for simplicity

Creating New VLS Silicon Nanowire Contact Geometries by Controlling Catalyst Migration

DEFF Research Database (Denmark)

Alam, Sardar Bilal; Panciera, Federico; Hansen, Ole

2015-01-01

The formation of self-assembled contacts between vapor-liquid-solid grown silicon nanowires and flat silicon surfaces was imaged in situ using electron microscopy. By measuring the structural evolution of the contact formation process, we demonstrate how different contact geometries are created b...

Molecular photoionization studies of nucleobases and correlated systems

Energy Technology Data Exchange (ETDEWEB)

Poliakoff, Erwin D. [Louisiana State Univ., Baton Rouge, LA (United States)

2015-03-11

We proposed molecular photoionization studies in order to probe correlated events in fundamental scattering phenomena. In particular, we suggested that joint theoretical-experimental studies would provide a window into the microscopic aspects that are of central importance in AMO and chemical physics generally, and would generate useful data for wide array of important DOE topics, such as ultrafast dynamics, high harmonic generation, and probes of nonadiabatic processes. The unifying theme is that correlations between electron scattering dynamics and molecular geometry highlight inherently molecular aspects of the photoelectron behavior.

Graded geometry and Poisson reduction

OpenAIRE

Cattaneo, A S; Zambon, M

2009-01-01

The main result of [2] extends the Marsden-Ratiu reduction theorem [4] in Poisson geometry, and is proven by means of graded geometry. In this note we provide the background material about graded geometry necessary for the proof in [2]. Further, we provide an alternative algebraic proof for the main result. ©2009 American Institute of Physics

Geometry of multihadron production

Energy Technology Data Exchange (ETDEWEB)

Bjorken, J.D.

1994-10-01

This summary talk only reviews a small sample of topics featured at this symposium: Introduction; The Geometry and Geography of Phase space; Space-Time Geometry and HBT; Multiplicities, Intermittency, Correlations; Disoriented Chiral Condensate; Deep Inelastic Scattering at HERA; and Other Contributions.

Geometry of multihadron production

International Nuclear Information System (INIS)

Bjorken, J.D.

1994-10-01

This summary talk only reviews a small sample of topics featured at this symposium: Introduction; The Geometry and Geography of Phase space; Space-Time Geometry and HBT; Multiplicities, Intermittency, Correlations; Disoriented Chiral Condensate; Deep Inelastic Scattering at HERA; and Other Contributions

Geometry of higher-dimensional black hole thermodynamics

International Nuclear Information System (INIS)

Aaman, Jan E.; Pidokrajt, Narit

2006-01-01

We investigate thermodynamic curvatures of the Kerr and Reissner-Nordstroem (RN) black holes in spacetime dimensions higher than four. These black holes possess thermodynamic geometries similar to those in four-dimensional spacetime. The thermodynamic geometries are the Ruppeiner geometry and the conformally related Weinhold geometry. The Ruppeiner geometry for a d=5 Kerr black hole is curved and divergent in the extremal limit. For a d≥6 Kerr black hole there is no extremality but the Ruppeiner curvature diverges where one suspects that the black hole becomes unstable. The Weinhold geometry of the Kerr black hole in arbitrary dimension is a flat geometry. For the RN black hole the Ruppeiner geometry is flat in all spacetime dimensions, whereas its Weinhold geometry is curved. In d≥5 the Kerr black hole can possess more than one angular momentum. Finally we discuss the Ruppeiner geometry for the Kerr black hole in d=5 with double angular momenta

Demonstrated high performance of gas-filled rugby-shaped hohlraums on Omega

Energy Technology Data Exchange (ETDEWEB)

Philippe, F.; Villette, B. [CEA, DAM, DIF, F-91297 Arpajon (France); Michel, P. [Lawrence Livermore National Laboratory, Livermore, California 94550 (United States); Petrasso, R. [Plasma Science and Fusion Center, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Stoeckl, C. [Laboratory for Laser Energetics, University of Rochester, Rochester, New York 14623 (United States); Giraldez, E. [General Atomics, P.O. Box 85608, San Diego, California 92186-5608 (United States); Tassin, V.; Depierreux, S.; Gauthier, P.; Masson-Laborde, P. E.; Monteil, M. C.; Seytor, P.; Lasinski, B.; Park, H. S.; Ross, J. S.; Amendt, P.; Döppner, T.; Hinkel, D. E.; Wallace, R.; Williams, E.; and others

2014-07-15

A direct experimental comparison of rugby-shaped and cylindrical shaped gas-filled hohlraums on the Omega laser facility demonstrates that higher coupling and minimal backscatter can be achieved in the rugby geometry, leading to significantly enhanced implosion performance. A nearly 50% increase of x-ray drive is associated with earlier bangtime and increase of neutron production. The observed drive enhancement from rugby geometry in this study is almost twice stronger than in previously published results.

Demonstrated high performance of gas-filled rugby-shaped hohlraums on Omega

Science.gov (United States)

Philippe, F.; Tassin, V.; Depierreux, S.; Gauthier, P.; Masson-Laborde, P. E.; Monteil, M. C.; Seytor, P.; Villette, B.; Lasinski, B.; Park, H. S.; Ross, J. S.; Amendt, P.; Döppner, T.; Hinkel, D. E.; Wallace, R.; Williams, E.; Michel, P.; Frenje, J.; Gatu-Johnson, M.; Li, C. K.; Petrasso, R.; Glebov, V.; Sorce, C.; Stoeckl, C.; Nikroo, A.; Giraldez, E.

2014-07-01

A direct experimental comparison of rugby-shaped and cylindrical shaped gas-filled hohlraums on the Omega laser facility demonstrates that higher coupling and minimal backscatter can be achieved in the rugby geometry, leading to significantly enhanced implosion performance. A nearly 50% increase of x-ray drive is associated with earlier bangtime and increase of neutron production. The observed drive enhancement from rugby geometry in this study is almost twice stronger than in previously published results.

Demonstrated high performance of gas-filled rugby-shaped hohlraums on Omega

International Nuclear Information System (INIS)

Philippe, F.; Villette, B.; Michel, P.; Petrasso, R.; Stoeckl, C.; Giraldez, E.; Tassin, V.; Depierreux, S.; Gauthier, P.; Masson-Laborde, P. E.; Monteil, M. C.; Seytor, P.; Lasinski, B.; Park, H. S.; Ross, J. S.; Amendt, P.; Döppner, T.; Hinkel, D. E.; Wallace, R.; Williams, E.

2014-01-01

A direct experimental comparison of rugby-shaped and cylindrical shaped gas-filled hohlraums on the Omega laser facility demonstrates that higher coupling and minimal backscatter can be achieved in the rugby geometry, leading to significantly enhanced implosion performance. A nearly 50% increase of x-ray drive is associated with earlier bangtime and increase of neutron production. The observed drive enhancement from rugby geometry in this study is almost twice stronger than in previously published results

Demonstrated high performance of gas-filled rugby-shaped hohlraums on Omega

Energy Technology Data Exchange (ETDEWEB)

Philippe, F. [Commissariat a l' Energie Atomique et aux Energies Alternatives (CEA), Arpajon (France); Tassin, V. [Commissariat a l' Energie Atomique et aux Energies Alternatives (CEA), Arpajon (France); Depierreux, S. [Commissariat a l' Energie Atomique et aux Energies Alternatives (CEA), Arpajon (France); Gauthier, P. [Commissariat a l' Energie Atomique et aux Energies Alternatives (CEA), Arpajon (France); Masson-Laborde, P. E. [Commissariat a l' Energie Atomique et aux Energies Alternatives (CEA), Arpajon (France); Monteil, M. C. [Commissariat a l' Energie Atomique et aux Energies Alternatives (CEA), Arpajon (France); Seytor, P. [Commissariat a l' Energie Atomique et aux Energies Alternatives (CEA), Arpajon (France); Villette, B. [Commissariat a l' Energie Atomique et aux Energies Alternatives (CEA), Arpajon (France); Lasinski, B. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Park, H. S. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Ross, J. S. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Amendt, P. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Doeppner, T. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Hinkel, D. E. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Wallace, R. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Williams, E. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Michel, P. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Frenje, J. [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Plasma Science and Fusion Center; Gatu-Johnson, M. [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Plasma Science and Fusion Center; Li, C. K. [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Plasma Science and Fusion Center; Petrasso, R. [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Plasma Science and Fusion Center; Glebov, V. [Univ. of Rochester, NY (United States). Lab. for Laser Energetics; Sorce, C. [Univ. of Rochester, NY (United States). Lab. for Laser Energetics; Stoeckl, C. [Univ. of Rochester, NY (United States). Lab. for Laser Energetics; Nikroo, A. [General Atomics, San Diego, CA (United States); Giraldez, E. [General Atomics, San Diego, CA (United States)

2014-07-25

A direct experimental comparison of rugby-shaped and cylindrical shaped gas-filled hohlraums on the Omega laser facility demonstrates that higher coupling and minimal backscatter can be achieved in the rugby geometry, leading to significantly enhanced implosion performance. A nearly 50% increase of x-ray drive is associated with earlier bangtime and increase of neutron production. The observed drive enhancement from rugby geometry in this study is almost twice stronger than in previously published results.

Lectures on Symplectic Geometry

CERN Document Server

Silva, Ana Cannas

2001-01-01

The goal of these notes is to provide a fast introduction to symplectic geometry for graduate students with some knowledge of differential geometry, de Rham theory and classical Lie groups. This text addresses symplectomorphisms, local forms, contact manifolds, compatible almost complex structures, Kaehler manifolds, hamiltonian mechanics, moment maps, symplectic reduction and symplectic toric manifolds. It contains guided problems, called homework, designed to complement the exposition or extend the reader's understanding. There are by now excellent references on symplectic geometry, a subset of which is in the bibliography of this book. However, the most efficient introduction to a subject is often a short elementary treatment, and these notes attempt to serve that purpose. This text provides a taste of areas of current research and will prepare the reader to explore recent papers and extensive books on symplectic geometry where the pace is much faster. For this reprint numerous corrections and cl...

Optimizing the Entrainment Geometry of a Dry Powder Inhaler: Methodology and Preliminary Results.

Science.gov (United States)

Kopsch, Thomas; Murnane, Darragh; Symons, Digby

2016-11-01

For passive dry powder inhalers (DPIs) entrainment and emission of the aerosolized drug dose depends strongly on device geometry and the patient's inhalation manoeuvre. We propose a computational method for optimizing the entrainment part of a DPI. The approach assumes that the pulmonary delivery location of aerosol can be determined by the timing of dose emission into the tidal airstream. An optimization algorithm was used to iteratively perform computational fluid dynamic (CFD) simulations of the drug emission of a DPI. The algorithm seeks to improve performance by changing the device geometry. Objectives were to achieve drug emission that was: A) independent of inhalation manoeuvre; B) similar to a target profile. The simulations used complete inhalation flow-rate profiles generated dependent on the device resistance. The CFD solver was OpenFOAM with drug/air flow simulated by the Eulerian-Eulerian method. To demonstrate the method, a 2D geometry was optimized for inhalation independence (comparing two breath profiles) and an early-bolus delivery. Entrainment was both shear-driven and gas-assisted. Optimization for a delay in the bolus delivery was not possible with the chosen geometry. Computational optimization of a DPI geometry for most similar drug delivery has been accomplished for an example entrainment geometry.

Complex differential geometry

CERN Document Server

Zheng, Fangyang

2002-01-01

The theory of complex manifolds overlaps with several branches of mathematics, including differential geometry, algebraic geometry, several complex variables, global analysis, topology, algebraic number theory, and mathematical physics. Complex manifolds provide a rich class of geometric objects, for example the (common) zero locus of any generic set of complex polynomials is always a complex manifold. Yet complex manifolds behave differently than generic smooth manifolds; they are more coherent and fragile. The rich yet restrictive character of complex manifolds makes them a special and interesting object of study. This book is a self-contained graduate textbook that discusses the differential geometric aspects of complex manifolds. The first part contains standard materials from general topology, differentiable manifolds, and basic Riemannian geometry. The second part discusses complex manifolds and analytic varieties, sheaves and holomorphic vector bundles, and gives a brief account of the surface classifi...

Computational synthetic geometry

CERN Document Server

Bokowski, Jürgen

1989-01-01

Computational synthetic geometry deals with methods for realizing abstract geometric objects in concrete vector spaces. This research monograph considers a large class of problems from convexity and discrete geometry including constructing convex polytopes from simplicial complexes, vector geometries from incidence structures and hyperplane arrangements from oriented matroids. It turns out that algorithms for these constructions exist if and only if arbitrary polynomial equations are decidable with respect to the underlying field. Besides such complexity theorems a variety of symbolic algorithms are discussed, and the methods are applied to obtain new mathematical results on convex polytopes, projective configurations and the combinatorics of Grassmann varieties. Finally algebraic varieties characterizing matroids and oriented matroids are introduced providing a new basis for applying computer algebra methods in this field. The necessary background knowledge is reviewed briefly. The text is accessible to stud...

Designs and finite geometries

CERN Document Server

1996-01-01

Designs and Finite Geometries brings together in one place important contributions and up-to-date research results in this important area of mathematics. Designs and Finite Geometries serves as an excellent reference, providing insight into some of the most important research issues in the field.

Cell-geometry-dependent changes in plasma membrane order direct stem cell signalling and fate

Science.gov (United States)

von Erlach, Thomas C.; Bertazzo, Sergio; Wozniak, Michele A.; Horejs, Christine-Maria; Maynard, Stephanie A.; Attwood, Simon; Robinson, Benjamin K.; Autefage, Hélène; Kallepitis, Charalambos; del Río Hernández, Armando; Chen, Christopher S.; Goldoni, Silvia; Stevens, Molly M.

2018-03-01

Cell size and shape affect cellular processes such as cell survival, growth and differentiation1-4, thus establishing cell geometry as a fundamental regulator of cell physiology. The contributions of the cytoskeleton, specifically actomyosin tension, to these effects have been described, but the exact biophysical mechanisms that translate changes in cell geometry to changes in cell behaviour remain mostly unresolved. Using a variety of innovative materials techniques, we demonstrate that the nanostructure and lipid assembly within the cell plasma membrane are regulated by cell geometry in a ligand-independent manner. These biophysical changes trigger signalling events involving the serine/threonine kinase Akt/protein kinase B (PKB) that direct cell-geometry-dependent mesenchymal stem cell differentiation. Our study defines a central regulatory role by plasma membrane ordered lipid raft microdomains in modulating stem cell differentiation with potential translational applications.

Demonstration of Cauchy: Understanding Algebraic

Directory of Open Access Journals (Sweden)

T.L. Costa

2012-11-01

Full Text Available ABSTRACT: In this study we present some considerations about the End of Course Work undergraduate Full Degree in Mathematics / UFMT, drafted in 2011, and by taking title "A story about Cauchy and Euler's theorem on polyhedra" that gave birth to our research project Master of Education, begun in 2012, on the approaches of Euler's theorem on polyhedra in mathematics textbooks. At work in 2011 presented some considerations about the history of Euler's theorem for polyhedra which focus the demonstration presented by Cauchy (1789-1857, who tries to generalize it, relying on assumptions not observable in Euclidean geometry. Therefore, we seek the accessible literature on the history of mathematics; relate some aspects of the demonstration Cauchy with historical events on the development of mathematics in the nineteenth century, which allowed the acceptance of such a demonstration by mathematicians of his time.Keywords: History of Mathematics. Euler's Theorem on Polyhedra. Demonstration of Cauchy.

d-geometries revisited

CERN Document Server

Ceresole, Anna; Gnecchi, Alessandra; Marrani, Alessio

2013-01-01

We analyze some properties of the four dimensional supergravity theories which originate from five dimensions upon reduction. They generalize to N>2 extended supersymmetries the d-geometries with cubic prepotentials, familiar from N=2 special K\\"ahler geometry. We emphasize the role of a suitable parametrization of the scalar fields and the corresponding triangular symplectic basis. We also consider applications to the first order flow equations for non-BPS extremal black holes.

Theory of Excitation Transfer between Two-Dimensional Semiconductor and Molecular Layers

Science.gov (United States)

Specht, Judith F.; Verdenhalven, Eike; Bieniek, Björn; Rinke, Patrick; Knorr, Andreas; Richter, Marten

2018-04-01

The geometry-dependent energy transfer rate from an electrically pumped inorganic semiconductor quantum well into an organic molecular layer is studied theoretically. We focus on Förster-type nonradiative excitation transfer between the organic and inorganic layers and include quasimomentum conservation and intermolecular coupling between the molecules in the organic film. (Transition) partial charges calculated from density-functional theory are used to calculate the coupling elements. The partial charges describe the spatial charge distribution and go beyond the common dipole-dipole interaction. We find that the transfer rates are highly sensitive to variations in the geometry of the hybrid inorganic-organic system. For instance, the transfer efficiency is improved by up to 2 orders of magnitude by tuning the spatial arrangement of the molecules on the surface: Parameters of importance are the molecular packing density along the effective molecular dipole axis and the distance between the molecules and the surface. We also observe that the device performance strongly depends on the orientation of the molecular dipole moments relative to the substrate dipole moments determined by the inorganic crystal structure. Moreover, the operating regime is identified where inscattering dominates over unwanted backscattering from the molecular layer into the substrate.

Geometry success in 20 minutes a day

CERN Document Server

LLC, LearningExpress

2014-01-01

Whether you're new to geometry or just looking for a refresher, Geometry Success in 20 Minutes a Day offers a 20-step lesson plan that provides quick and thorough instruction in practical, critical skills. Stripped of unnecessary math jargon but bursting with geometry essentials, Geometry Success in 20 Minutes a Day: Covers all vital geometry skills, from the basic building blocks of geometry to ratio, proportion, and similarity to trigonometry and beyond Provides hundreds of practice exercises in test format Applies geometr

Topology and geometry of six-dimensional (1, 0) supergravity black hole horizons

International Nuclear Information System (INIS)

Akyol, M; Papadopoulos, G

2012-01-01

We show that the supersymmetric near horizon black hole geometries of six-dimensional supergravity coupled to any number of scalar and tensor multiplets are either locally AdS 3 x Σ 3 , where Σ 3 is a homology 3-sphere, or R 1,1 )xS 4 , where S 4 is a 4-manifold whose geometry depends on the hypermultiplet scalars. In both cases, we find that the tensorini multiplet scalars are constant and the associated 3-form field strengths vanish. We also demonstrate that the AdS 3 x Σ 3 horizons preserve two, four and eight supersymmetries. For horizons with four supersymmetries, Σ 3 is in addition a non-trivial circle fibration over a topological 2-sphere. The near horizon geometries preserving eight supersymmetries are locally isometric to either AdS 3 x S 3 or R 1, 1 x T 4 . Moreover, we show that the R 1,1 xS horizons preserve one, two and four supersymmetries and the geometry of S is Riemann, Kaehler and hyper-Kaehler, respectively. (paper)

Lectures on coarse geometry

CERN Document Server

Roe, John

2003-01-01

Coarse geometry is the study of spaces (particularly metric spaces) from a 'large scale' point of view, so that two spaces that look the same from a great distance are actually equivalent. This point of view is effective because it is often true that the relevant geometric properties of metric spaces are determined by their coarse geometry. Two examples of important uses of coarse geometry are Gromov's beautiful notion of a hyperbolic group and Mostow's proof of his famous rigidity theorem. The first few chapters of the book provide a general perspective on coarse structures. Even when only metric coarse structures are in view, the abstract framework brings the same simplification as does the passage from epsilons and deltas to open sets when speaking of continuity. The middle section reviews notions of negative curvature and rigidity. Modern interest in large scale geometry derives in large part from Mostow's rigidity theorem and from Gromov's subsequent 'large scale' rendition of the crucial properties of n...

Introduction to tropical geometry

CERN Document Server

Maclagan, Diane

2015-01-01

Tropical geometry is a combinatorial shadow of algebraic geometry, offering new polyhedral tools to compute invariants of algebraic varieties. It is based on tropical algebra, where the sum of two numbers is their minimum and the product is their sum. This turns polynomials into piecewise-linear functions, and their zero sets into polyhedral complexes. These tropical varieties retain a surprising amount of information about their classical counterparts. Tropical geometry is a young subject that has undergone a rapid development since the beginning of the 21st century. While establishing itself as an area in its own right, deep connections have been made to many branches of pure and applied mathematics. This book offers a self-contained introduction to tropical geometry, suitable as a course text for beginning graduate students. Proofs are provided for the main results, such as the Fundamental Theorem and the Structure Theorem. Numerous examples and explicit computations illustrate the main concepts. Each of t...

Geometry Euclid and beyond

CERN Document Server

Hartshorne, Robin

2000-01-01

In recent years, I have been teaching a junior-senior-level course on the classi­ cal geometries. This book has grown out of that teaching experience. I assume only high-school geometry and some abstract algebra. The course begins in Chapter 1 with a critical examination of Euclid's Elements. Students are expected to read concurrently Books I-IV of Euclid's text, which must be obtained sepa­ rately. The remainder of the book is an exploration of questions that arise natu­ rally from this reading, together with their modern answers. To shore up the foundations we use Hilbert's axioms. The Cartesian plane over a field provides an analytic model of the theory, and conversely, we see that one can introduce coordinates into an abstract geometry. The theory of area is analyzed by cutting figures into triangles. The algebra of field extensions provides a method for deciding which geometrical constructions are possible. The investigation of the parallel postulate leads to the various non-Euclidean geometries. And ...

3D-printed gelatin scaffolds of differing pore geometry modulate hepatocyte function and gene expression.

Science.gov (United States)

Lewis, Phillip L; Green, Richard M; Shah, Ramille N

2018-03-15

Three dimensional (3D) printing is highly amenable to the fabrication of tissue-engineered organs of a repetitive microstructure such as the liver. The creation of uniform and geometrically repetitive tissue scaffolds can also allow for the control over cellular aggregation and nutrient diffusion. However, the effect of differing geometries, while controlling for pore size, has yet to be investigated in the context of hepatocyte function. In this study, we show the ability to precisely control pore geometry of 3D-printed gelatin scaffolds. An undifferentiated hepatocyte cell line (HUH7) demonstrated high viability and proliferation when seeded on 3D-printed scaffolds of two different geometries. However, hepatocyte specific functions (albumin secretion, CYP activity, and bile transport) increases in more interconnected 3D-printed gelatin cultures compared to a less interconnected geometry and to 2D controls. Additionally, we also illustrate the disparity between gene expression and protein function in simple 2D culture modes, and that recreation of a physiologically mimetic 3D environment is necessary to induce both expression and function of cultured hepatocytes. Three dimensional (3D) printing provides tissue engineers the ability spatially pattern cells and materials in precise geometries, however the biological effects of scaffold geometry on soft tissues such as the liver have not been rigorously investigated. In this manuscript, we describe a method to 3D print gelatin into well-defined repetitive geometries that show clear differences in biological effects on seeded hepatocytes. We show that a relatively simple and widely used biomaterial, such as gelatin, can significantly modulate biological processes when fabricated into specific 3D geometries. Furthermore, this study expands upon past research into hepatocyte aggregation by demonstrating how it can be manipulated to enhance protein function, and how function and expression may not precisely correlate in

Molecular Diffusion Coefficients: Experimental Determination and Demonstration.

Science.gov (United States)

Fate, Gwendolyn; Lynn, David G.

1990-01-01

Presented are laboratory methods which allow the demonstration and determination of the diffusion coefficients of compounds ranging in size from water to small proteins. Included are the procedures involving the use of a spectrometer, UV cell, triterated agar, and oxygen diffusion. Results including quantification are described. (CW)

Performance of quantum Monte Carlo for calculating molecular bond lengths

Energy Technology Data Exchange (ETDEWEB)

Cleland, Deidre M., E-mail: deidre.cleland@csiro.au; Per, Manolo C., E-mail: manolo.per@csiro.au [CSIRO Virtual Nanoscience Laboratory, 343 Royal Parade, Parkville, Victoria 3052 (Australia)

2016-03-28

This work investigates the accuracy of real-space quantum Monte Carlo (QMC) methods for calculating molecular geometries. We present the equilibrium bond lengths of a test set of 30 diatomic molecules calculated using variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC) methods. The effect of different trial wavefunctions is investigated using single determinants constructed from Hartree-Fock (HF) and Density Functional Theory (DFT) orbitals with LDA, PBE, and B3LYP functionals, as well as small multi-configurational self-consistent field (MCSCF) multi-determinant expansions. When compared to experimental geometries, all DMC methods exhibit smaller mean-absolute deviations (MADs) than those given by HF, DFT, and MCSCF. The most accurate MAD of 3 ± 2 × 10{sup −3} Å is achieved using DMC with a small multi-determinant expansion. However, the more computationally efficient multi-determinant VMC method has a similar MAD of only 4.0 ± 0.9 × 10{sup −3} Å, suggesting that QMC forces calculated from the relatively simple VMC algorithm may often be sufficient for accurate molecular geometries.

Basic algebraic geometry, v.2

CERN Document Server

Shafarevich, Igor Rostislavovich

1994-01-01

Shafarevich Basic Algebraic Geometry 2 The second edition of Shafarevich's introduction to algebraic geometry is in two volumes. The second volume covers schemes and complex manifolds, generalisations in two different directions of the affine and projective varieties that form the material of the first volume. Two notable additions in this second edition are the section on moduli spaces and representable functors, motivated by a discussion of the Hilbert scheme, and the section on Kähler geometry. The book ends with a historical sketch discussing the origins of algebraic geometry. From the Zentralblatt review of this volume: "... one can only respectfully repeat what has been said about the first part of the book (...): a great textbook, written by one of the leading algebraic geometers and teachers himself, has been reworked and updated. As a result the author's standard textbook on algebraic geometry has become even more important and valuable. Students, teachers, and active researchers using methods of al...

Canonical differential geometry of string backgrounds

International Nuclear Information System (INIS)

Schuller, Frederic P.; Wohlfarth, Mattias N.R.

2006-01-01

String backgrounds and D-branes do not possess the structure of Lorentzian manifolds, but that of manifolds with area metric. Area metric geometry is a true generalization of metric geometry, which in particular may accommodate a B-field. While an area metric does not determine a connection, we identify the appropriate differential geometric structure which is of relevance for the minimal surface equation in such a generalized geometry. In particular the notion of a derivative action of areas on areas emerges naturally. Area metric geometry provides new tools in differential geometry, which promise to play a role in the description of gravitational dynamics on D-branes

Impairment of retrograde neuronal transport in oxaliplatin-induced neuropathy demonstrated by molecular imaging.

Directory of Open Access Journals (Sweden)

Dawid Schellingerhout

Full Text Available BACKGROUND AND PURPOSE: The purpose of our study was to utilize a molecular imaging technology based on the retrograde axonal transport mechanism (neurography, to determine if oxaliplatin-induced neurotoxicity affects retrograde axonal transport in an animal model. MATERIALS AND METHODS: Mice (n = 8/group were injected with a cumulative dose of 30 mg/kg oxaliplatin (sufficient to induce neurotoxicity or dextrose control injections. Intramuscular injections of Tetanus Toxin C-fragment (TTc labeled with Alexa 790 fluorescent dye were done (15 ug/20 uL in the left calf muscles, and in vivo fluorescent imaging performed (0-60 min at baseline, and then weekly for 5 weeks, followed by 2-weekly imaging out to 9 weeks. Tissues were harvested for immunohistochemical analysis. RESULTS: With sham treatment, TTc transport causes fluorescent signal intensity over the thoracic spine to increase from 0 to 60 minutes after injection. On average, fluorescence signal increased 722%+/-117% (Mean+/-SD from 0 to 60 minutes. Oxaliplatin treated animals had comparable transport at baseline (787%+/-140%, but transport rapidly decreased through the course of the study, falling to 363%+/-88%, 269%+/-96%, 191%+/-58%, 121%+/-39%, 75%+/-21% with each successive week and stabilizing around 57% (+/-15% at 7 weeks. Statistically significant divergence occurred at approximately 3 weeks (p≤0.05, linear mixed-effects regression model. Quantitative immuno-fluorescence histology with a constant cutoff threshold showed reduced TTc in the spinal cord at 7 weeks for treated animals versus controls (5.2 Arbitrary Units +/-0.52 vs 7.1 AU +/-1.38, p0.56, T-test. CONCLUSION: We show-for the first time to our knowledge-that neurographic in vivo molecular imaging can demonstrate imaging changes in a model of oxaliplatin-induced neuropathy. Impaired retrograde neural transport is suggested to be an important part of the pathophysiology of oxaliplatin-induced neuropathy.

De Novo generation of molecular structures using optimization to select graphs on a given lattice

DEFF Research Database (Denmark)

Bywater, R.P.; Poulsen, Thomas Agersten; Røgen, Peter

2004-01-01

A recurrent problem in organic chemistry is the generation of new molecular structures that conform to some predetermined set of structural constraints that are imposed in an endeavor to build certain required properties into the newly generated structure. An example of this is the pharmacophore...... model, used in medicinal chemistry to guide de novo design or selection of suitable structures from compound databases. We propose here a method that efficiently links up a selected number of required atom positions while at the same time directing the emergent molecular skeleton to avoid forbidden...... positions. The linkage process takes place on a lattice whose unit step length and overall geometry is designed to match typical architectures of organic molecules. We use an optimization method to select from the many different graphs possible. The approach is demonstrated in an example where crystal...

Molecular models of zinc phthalocyanines: semi-empirical molecular orbital computations and physicochemical properties studied by molecular mechanics simulations

International Nuclear Information System (INIS)

Gantchev, Tsvetan G.; van Lier, Johan E.; Hunting, Darel J.

2005-01-01

To build 3D-molecular models of Zinc-phthalocyanines (ZnPc) and to study their diverse chemical and photosensitization properties, we performed quantum mechanical molecular orbital (MO) semi-empirical (AM1) computations of the ground, excited singlet and triplet states as well as free radical (ionic) species. RHF and UHF (open shell) geometry optimizations led to near-perfect symmetrical ZnPc. Predicted ionization potentials (IP), electron affinities (EA) and lowest electronic transitions of ZnPc are in good agreement with the published experimental and theoretical data. The computation-derived D 4h /D 2h -symmetry 3D-structures of ground and excited states and free radicals of ZnPc, together with the frontier orbital energies and Mulliken electron population analysis enabled us to build robust molecular models. These models were used to predict important chemical-reactivity entities such as global electronegativity (χ), hardness (η) and local softness based on Fukui-functions analysis. Examples of molecular mechanics (MM) applications of the 3D-molecular models are presented as approaches to evaluate solvation free energy (ΔG 0 ) solv and to estimate ground- and excited- state oxidation/reduction potentials as well as intermolecular interactions and stability of ground and excited state dimers (exciplexes) and radical ion-pairs

The Beauty of Geometry

Science.gov (United States)

Morris, Barbara H.

2004-01-01

This article describes a geometry project that used the beauty of stained-glass-window designs to teach middle school students about geometric figures and concepts. Three honors prealgebra teachers and a middle school mathematics gifted intervention specialist created a geometry project that covered the curriculum and also assessed students'…

Teaching Spatial Geometry in a Virtual World

DEFF Research Database (Denmark)

Förster, Klaus-Tycho

2017-01-01

Spatial geometry is one of the fundamental mathematical building blocks of any engineering education. However, it is overshadowed by planar geometry in the curriculum between playful early primary education and later analytical geometry, leaving a multi-year gap where spatial geometry is absent...

Trends and developments in computational geometry

NARCIS (Netherlands)

Berg, de M.

1997-01-01

This paper discusses some trends and achievements in computational geometry during the past five years, with emphasis on problems related to computer graphics. Furthermore, a direction of research in computational geometry is discussed that could help in bringing the fields of computational geometry

Ultrafast molecular imaging by laser-induced electron diffraction

International Nuclear Information System (INIS)

Peters, M.; Nguyen-Dang, T. T.; Cornaggia, C.; Saugout, S.; Charron, E.; Keller, A.; Atabek, O.

2011-01-01

We address the feasibility of imaging geometric and orbital structures of a polyatomic molecule on an attosecond time scale using the laser-induced electron diffraction (LIED) technique. We present numerical results for the highest molecular orbitals of the CO 2 molecule excited by a near-infrared few-cycle laser pulse. The molecular geometry (bond lengths) is determined within 3% of accuracy from a diffraction pattern which also reflects the nodal properties of the initial molecular orbital. Robustness of the structure determination is discussed with respect to vibrational and rotational motions with a complete interpretation of the laser-induced mechanisms.

Chemical insight from density functional modeling of molecular adsorption: Tracking the bonding and diffusion of anthracene derivatives on Cu(111) with molecular orbitals

Science.gov (United States)

Wyrick, Jonathan; Einstein, T. L.; Bartels, Ludwig

2015-03-01

We present a method of analyzing the results of density functional modeling of molecular adsorption in terms of an analogue of molecular orbitals. This approach permits intuitive chemical insight into the adsorption process. Applied to a set of anthracene derivates (anthracene, 9,10-anthraquinone, 9,10-dithioanthracene, and 9,10-diselenonanthracene), we follow the electronic states of the molecules that are involved in the bonding process and correlate them to both the molecular adsorption geometry and the species' diffusive behavior. We additionally provide computational code to easily repeat this analysis on any system.

An approach for management of geometry data

Science.gov (United States)

Dube, R. P.; Herron, G. J.; Schweitzer, J. E.; Warkentine, E. R.

1980-01-01

The strategies for managing Integrated Programs for Aerospace Design (IPAD) computer-based geometry are described. The computer model of geometry is the basis for communication, manipulation, and analysis of shape information. IPAD's data base system makes this information available to all authorized departments in a company. A discussion of the data structures and algorithms required to support geometry in IPIP (IPAD's data base management system) is presented. Through the use of IPIP's data definition language, the structure of the geometry components is defined. The data manipulation language is the vehicle by which a user defines an instance of the geometry. The manipulation language also allows a user to edit, query, and manage the geometry. The selection of canonical forms is a very important part of the IPAD geometry. IPAD has a canonical form for each entity and provides transformations to alternate forms; in particular, IPAD will provide a transformation to the ANSI standard. The DBMS schemas required to support IPAD geometry are explained.

"WGL," a Web Laboratory for Geometry

Science.gov (United States)

Quaresma, Pedro; Santos, Vanda; Maric, Milena

2018-01-01

The role of information and communication technologies (ICT) in education is nowadays well recognised. The "Web Geometry Laboratory," is an e-learning, collaborative and adaptive, Web environment for geometry, integrating a well known dynamic geometry system. In a collaborative session, teachers and students, engaged in solving…

Analytische Geometrie

Science.gov (United States)

Kemnitz, Arnfried

Der Grundgedanke der Analytischen Geometrie besteht darin, dass geometrische Untersuchungen mit rechnerischen Mitteln geführt werden. Geometrische Objekte werden dabei durch Gleichungen beschrieben und mit algebraischen Methoden untersucht.

Connections between algebra, combinatorics, and geometry

CERN Document Server

Sather-Wagstaff, Sean

2014-01-01

Commutative algebra, combinatorics, and algebraic geometry are thriving areas of mathematical research with a rich history of interaction. Connections Between Algebra, Combinatorics, and Geometry contains lecture notes, along with exercises and solutions, from the Workshop on Connections Between Algebra and Geometry held at the University of Regina from May 29-June 1, 2012. It also contains research and survey papers from academics invited to participate in the companion Special Session on Interactions Between Algebraic Geometry and Commutative Algebra, which was part of the CMS Summer Meeting at the University of Regina held June 2–3, 2012, and the meeting Further Connections Between Algebra and Geometry, which was held at the North Dakota State University, February 23, 2013. This volume highlights three mini-courses in the areas of commutative algebra and algebraic geometry: differential graded commutative algebra, secant varieties, and fat points and symbolic powers. It will serve as a useful resou...

Introduction to Louis Michel's lattice geometry through group action

CERN Document Server

Zhilinskii, Boris

2015-01-01

Group action analysis developed and applied mainly by Louis Michel to the study of N-dimensional periodic lattices is the central subject of the book. Different basic mathematical tools currently used for the description of lattice geometry are introduced and illustrated through applications to crystal structures in two- and three-dimensional space, to abstract multi-dimensional lattices and to lattices associated with integrable dynamical systems. Starting from general Delone sets the authors turn to different symmetry and topological classifications including explicit construction of orbifolds for two- and three-dimensional point and space groups. Voronoï and Delone cells together with positive quadratic forms and lattice description by root systems are introduced to demonstrate alternative approaches to lattice geometry study. Zonotopes and zonohedral families of 2-, 3-, 4-, 5-dimensional lattices are explicitly visualized using graph theory approach. Along with crystallographic applications, qualitative ...

Combinatorial geometry domain decomposition strategies for Monte Carlo simulations

Energy Technology Data Exchange (ETDEWEB)

Li, G.; Zhang, B.; Deng, L.; Mo, Z.; Liu, Z.; Shangguan, D.; Ma, Y.; Li, S.; Hu, Z. [Institute of Applied Physics and Computational Mathematics, Beijing, 100094 (China)

2013-07-01

Analysis and modeling of nuclear reactors can lead to memory overload for a single core processor when it comes to refined modeling. A method to solve this problem is called 'domain decomposition'. In the current work, domain decomposition algorithms for a combinatorial geometry Monte Carlo transport code are developed on the JCOGIN (J Combinatorial Geometry Monte Carlo transport INfrastructure). Tree-based decomposition and asynchronous communication of particle information between domains are described in the paper. Combination of domain decomposition and domain replication (particle parallelism) is demonstrated and compared with that of MERCURY code. A full-core reactor model is simulated to verify the domain decomposition algorithms using the Monte Carlo particle transport code JMCT (J Monte Carlo Transport Code), which has being developed on the JCOGIN infrastructure. Besides, influences of the domain decomposition algorithms to tally variances are discussed. (authors)

Combinatorial geometry domain decomposition strategies for Monte Carlo simulations

International Nuclear Information System (INIS)

Li, G.; Zhang, B.; Deng, L.; Mo, Z.; Liu, Z.; Shangguan, D.; Ma, Y.; Li, S.; Hu, Z.

2013-01-01

Analysis and modeling of nuclear reactors can lead to memory overload for a single core processor when it comes to refined modeling. A method to solve this problem is called 'domain decomposition'. In the current work, domain decomposition algorithms for a combinatorial geometry Monte Carlo transport code are developed on the JCOGIN (J Combinatorial Geometry Monte Carlo transport INfrastructure). Tree-based decomposition and asynchronous communication of particle information between domains are described in the paper. Combination of domain decomposition and domain replication (particle parallelism) is demonstrated and compared with that of MERCURY code. A full-core reactor model is simulated to verify the domain decomposition algorithms using the Monte Carlo particle transport code JMCT (J Monte Carlo Transport Code), which has being developed on the JCOGIN infrastructure. Besides, influences of the domain decomposition algorithms to tally variances are discussed. (authors)

Interoperable mesh and geometry tools for advanced petascale simulations

International Nuclear Information System (INIS)

Diachin, L; Bauer, A; Fix, B; Kraftcheck, J; Jansen, K; Luo, X; Miller, M; Ollivier-Gooch, C; Shephard, M S; Tautges, T; Trease, H

2007-01-01

SciDAC applications have a demonstrated need for advanced software tools to manage the complexities associated with sophisticated geometry, mesh, and field manipulation tasks, particularly as computer architectures move toward the petascale. The Center for Interoperable Technologies for Advanced Petascale Simulations (ITAPS) will deliver interoperable and interchangeable mesh, geometry, and field manipulation services that are of direct use to SciDAC applications. The premise of our technology development goal is to provide such services as libraries that can be used with minimal intrusion into application codes. To develop these technologies, we focus on defining a common data model and data-structure neutral interfaces that unify a number of different services such as mesh generation and improvement, front tracking, adaptive mesh refinement, shape optimization, and solution transfer operations. We highlight the use of several ITAPS services in SciDAC applications

Multiview Discriminative Geometry Preserving Projection for Image Classification

Directory of Open Access Journals (Sweden)

Ziqiang Wang

2014-01-01

Full Text Available In many image classification applications, it is common to extract multiple visual features from different views to describe an image. Since different visual features have their own specific statistical properties and discriminative powers for image classification, the conventional solution for multiple view data is to concatenate these feature vectors as a new feature vector. However, this simple concatenation strategy not only ignores the complementary nature of different views, but also ends up with “curse of dimensionality.” To address this problem, we propose a novel multiview subspace learning algorithm in this paper, named multiview discriminative geometry preserving projection (MDGPP for feature extraction and classification. MDGPP can not only preserve the intraclass geometry and interclass discrimination information under a single view, but also explore the complementary property of different views to obtain a low-dimensional optimal consensus embedding by using an alternating-optimization-based iterative algorithm. Experimental results on face recognition and facial expression recognition demonstrate the effectiveness of the proposed algorithm.

STICK AND SLIP BEHAVIOR OF CONFINED OLIGOMER MELTS UNDER SHEAR - A MOLECULAR-DYNAMICS STUDY

NARCIS (Netherlands)

MANIAS, E; HADZIIOANNOU, G; BITSANIS, [No Value; TENBRINKE, G

1993-01-01

The flow behaviour of melts of short chains, confined in molecularly thin Couette flow geometries, is studied with molecular-dynamics simulations. The effect of wall attraction and confinement on the density and velocity profiles is analysed. In these highly inhomogeneous films, a strong correlation

Algebraic Geometry and Number Theory Summer School

CERN Document Server

Sarıoğlu, Celal; Soulé, Christophe; Zeytin, Ayberk

2017-01-01

This lecture notes volume presents significant contributions from the “Algebraic Geometry and Number Theory” Summer School, held at Galatasaray University, Istanbul, June 2-13, 2014. It addresses subjects ranging from Arakelov geometry and Iwasawa theory to classical projective geometry, birational geometry and equivariant cohomology. Its main aim is to introduce these contemporary research topics to graduate students who plan to specialize in the area of algebraic geometry and/or number theory. All contributions combine main concepts and techniques with motivating examples and illustrative problems for the covered subjects. Naturally, the book will also be of interest to researchers working in algebraic geometry, number theory and related fields.

Applications of Affine and Weyl geometry

CERN Document Server

García-Río, Eduardo; Nikcevic, Stana

2013-01-01

Pseudo-Riemannian geometry is, to a large extent, the study of the Levi-Civita connection, which is the unique torsion-free connection compatible with the metric structure. There are, however, other affine connections which arise in different contexts, such as conformal geometry, contact structures, Weyl structures, and almost Hermitian geometry. In this book, we reverse this point of view and instead associate an auxiliary pseudo-Riemannian structure of neutral signature to certain affine connections and use this correspondence to study both geometries. We examine Walker structures, Riemannia

The Idea of Order at Geometry Class.

Science.gov (United States)

Rishel, Thomas

The idea of order in geometry is explored using the experience of assignments given to undergraduates in a college geometry course "From Space to Geometry." Discussed are the definition of geometry, and earth measurement using architecture, art, and common experience. This discussion concludes with a consideration of the question of whether…

Casimir forces and geometry

International Nuclear Information System (INIS)

Buescher, R.

2005-01-01

Casimir interactions are interactions induced by quantum vacuum fluctuations and thermal fluctuations of the electromagnetic field. Using a path integral quantization for the gauge field, an effective Gaussian action will be derived which is the starting point to compute Casimir forces between macroscopic objects analytically and numerically. No assumptions about the independence of the material and shape dependent contributions to the interaction are made. We study the limit of flat surfaces in further detail and obtain a concise derivation of Lifshitz' theory of molecular forces. For the case of ideally conducting boundaries, the Gaussian action will be calculated explicitly. Both limiting cases are also discussed within the framework of a scalar field quantization approach, which is applicable for translationally invariant geometries. We develop a non-perturbative approach to calculate the Casimir interaction from the Gaussian action for periodically deformed and ideally conducting objects numerically. The obtained results reveal two different scaling regimes for the Casimir force as a function of the distance between the objects, their deformation wavelength and -amplitude. The results confirm that the interaction is non-additive, especially in the presence of strong geometric deformations. Furthermore, the numerical approach is extended to calculate lateral Casimir forces. The results are consistent with the results of the proximity-force approximation for large deformation wavelengths. A qualitatively different behaviour between the normal and lateral force is revealed. We also establish a relation between the boundary induced change of the of the density of states for the scalar Helmholtz equation and the Casimir interaction using the path integral method. For statically deformed boundaries, this relation can be expressed as a novel trace formula, which is formally similar to the so-called Krein-Friedel-Lloyd formula. While the latter formula describes the

Evaluation of several two-step scoring functions based on linear interaction energy, effective ligand size, and empirical pair potentials for prediction of protein-ligand binding geometry and free energy.

Science.gov (United States)

Rahaman, Obaidur; Estrada, Trilce P; Doren, Douglas J; Taufer, Michela; Brooks, Charles L; Armen, Roger S

2011-09-26

The performances of several two-step scoring approaches for molecular docking were assessed for their ability to predict binding geometries and free energies. Two new scoring functions designed for "step 2 discrimination" were proposed and compared to our CHARMM implementation of the linear interaction energy (LIE) approach using the Generalized-Born with Molecular Volume (GBMV) implicit solvation model. A scoring function S1 was proposed by considering only "interacting" ligand atoms as the "effective size" of the ligand and extended to an empirical regression-based pair potential S2. The S1 and S2 scoring schemes were trained and 5-fold cross-validated on a diverse set of 259 protein-ligand complexes from the Ligand Protein Database (LPDB). The regression-based parameters for S1 and S2 also demonstrated reasonable transferability in the CSARdock 2010 benchmark using a new data set (NRC HiQ) of diverse protein-ligand complexes. The ability of the scoring functions to accurately predict ligand geometry was evaluated by calculating the discriminative power (DP) of the scoring functions to identify native poses. The parameters for the LIE scoring function with the optimal discriminative power (DP) for geometry (step 1 discrimination) were found to be very similar to the best-fit parameters for binding free energy over a large number of protein-ligand complexes (step 2 discrimination). Reasonable performance of the scoring functions in enrichment of active compounds in four different protein target classes established that the parameters for S1 and S2 provided reasonable accuracy and transferability. Additional analysis was performed to definitively separate scoring function performance from molecular weight effects. This analysis included the prediction of ligand binding efficiencies for a subset of the CSARdock NRC HiQ data set where the number of ligand heavy atoms ranged from 17 to 35. This range of ligand heavy atoms is where improved accuracy of predicted ligand

Special geometry

International Nuclear Information System (INIS)

Strominger, A.

1990-01-01

A special manifold is an allowed target manifold for the vector multiplets of D=4, N=2 supergravity. These manifolds are of interest for string theory because the moduli spaces of Calabi-Yau threefolds and c=9, (2,2) conformal field theories are special. Previous work has given a local, coordinate-dependent characterization of special geometry. A global description of special geometries is given herein, and their properties are studied. A special manifold M of complex dimension n is characterized by the existence of a holomorphic Sp(2n+2,R)xGL(1,C) vector bundle over M with a nowhere-vanishing holomorphic section Ω. The Kaehler potential on M is the logarithm of the Sp(2n+2,R) invariant norm of Ω. (orig.)

Using Dynamic Geometry Software to Improve Eight Grade Students' Understanding of Transformation Geometry

Science.gov (United States)

Guven, Bulent

2012-01-01

This study examines the effect of dynamic geometry software (DGS) on students' learning of transformation geometry. A pre- and post-test quasi-experimental design was used. Participants in the study were 68 eighth grade students (36 in the experimental group and 32 in the control group). While the experimental group students were studying the…

Disformal transformation in Newton-Cartan geometry

Energy Technology Data Exchange (ETDEWEB)

Huang, Peng [Zhejiang Chinese Medical University, Department of Information, Hangzhou (China); Sun Yat-Sen University, School of Physics and Astronomy, Guangzhou (China); Yuan, Fang-Fang [Nankai University, School of Physics, Tianjin (China)

2016-08-15

Newton-Cartan geometry has played a central role in recent discussions of the non-relativistic holography and condensed matter systems. Although the conformal transformation in non-relativistic holography can easily be rephrased in terms of Newton-Cartan geometry, we show that it requires a nontrivial procedure to arrive at the consistent form of anisotropic disformal transformation in this geometry. Furthermore, as an application of the newly obtained transformation, we use it to induce a geometric structure which may be seen as a particular non-relativistic version of the Weyl integrable geometry. (orig.)

Molecular-beam spectroscopy of interhalogen molecules

International Nuclear Information System (INIS)

Sherrow, S.A.

1983-08-01

A molecular-beam electric-resonance spectrometer employing a supersonic nozzle source has been used to obtain hyperfine spectra of 79 Br 35 Cl. Analyses of these spectra and of microwave spectra published by other authors have yielded new values for the electric dipole moment and for the nuclear quadrupole coupling constants in this molecule. The new constants are significantly different from the currently accepted values. Van der Waals clusters containing chlorine monofluoride have been studied under various expansion conditions by the molecular-beam electric-deflection method. The structural possibilities indicated by the results are discussed, and cluster geometries are proposed

Geometry and symmetry

CERN Document Server

Yale, Paul B

2012-01-01

This book is an introduction to the geometry of Euclidean, affine, and projective spaces with special emphasis on the important groups of symmetries of these spaces. The two major objectives of the text are to introduce the main ideas of affine and projective spaces and to develop facility in handling transformations and groups of transformations. Since there are many good texts on affine and projective planes, the author has concentrated on the n-dimensional cases.Designed to be used in advanced undergraduate mathematics or physics courses, the book focuses on ""practical geometry,"" emphasi

Molecular dynamics simulations and quantum chemical calculations ...

African Journals Online (AJOL)

Molecular dynamic simulation results indicate that the imidazoline derivative molecules uses the imidazoline ring to effectively adsorb on the surface of iron, with the alkyl hydrophobic tail forming an n shape (canopy like covering) at geometry optimization and at 353 K. The n shape canopy like covering to a large extent may ...

Atomic and Molecular Manipulation of Chemical Interactions

National Research Council Canada - National Science Library

Ho, Wilson

2007-01-01

.... In effect, the goal is to carry out chemical changes by manipulating individual atoms and molecules to induce different bonding geometry and to create new interactions with their environment. These studies provide the scientific basis for the advancement of technology in catalysis, molecular electronics, optics, chemical and biological sensing, and magnetic storage.

Optimizing solar-cell grid geometry

Science.gov (United States)

Crossley, A. P.

1969-01-01

Trade-off analysis and mathematical expressions calculate optimum grid geometry in terms of various cell parameters. Determination of the grid geometry provides proper balance between grid resistance and cell output to optimize the energy conversion process.

Geometry and Cloaking Devices

Science.gov (United States)

Ochiai, T.; Nacher, J. C.

2011-09-01

Recently, the application of geometry and conformal mappings to artificial materials (metamaterials) has attracted the attention in various research communities. These materials, characterized by a unique man-made structure, have unusual optical properties, which materials found in nature do not exhibit. By applying the geometry and conformal mappings theory to metamaterial science, it may be possible to realize so-called "Harry Potter cloaking device". Although such a device is still in the science fiction realm, several works have shown that by using such metamaterials it may be possible to control the direction of the electromagnetic field at will. We could then make an object hidden inside of a cloaking device. Here, we will explain how to design invisibility device using differential geometry and conformal mappings.

A first course in geometry

CERN Document Server

Walsh, Edward T

2014-01-01

This introductory text is designed to help undergraduate students develop a solid foundation in geometry. Early chapters progress slowly, cultivating the necessary understanding and self-confidence for the more rapid development that follows. The extensive treatment can be easily adapted to accommodate shorter courses. Starting with the language of mathematics as expressed in the algebra of logic and sets, the text covers geometric sets of points, separation and angles, triangles, parallel lines, similarity, polygons and area, circles, space geometry, and coordinate geometry. Each chapter incl

Global affine differential geometry of hypersurfaces

CERN Document Server

Li, An-Min; Zhao, Guosong; Hu, Zejun

2015-01-01

This book draws a colorful and widespread picture of global affine hypersurface theory up to the most recent state. Moreover, the recent development revealed that affine differential geometry- as differential geometry in general- has an exciting intersection area with other fields of interest, like partial differential equations, global analysis, convex geometry and Riemann surfaces.

Single step sequential polydimethylsiloxane wet etching to fabricate a microfluidic channel with various cross-sectional geometries

Science.gov (United States)

Wang, C.-K.; Liao, W.-H.; Wu, H.-M.; Lo, Y.-H.; Lin, T.-R.; Tung, Y.-C.

2017-11-01

Polydimethylsiloxane (PDMS) has become a widely used material to construct microfluidic devices for various biomedical and chemical applications due to its desirable material properties and manufacturability. PDMS microfluidic devices are usually fabricated using soft lithography replica molding methods with master molds made of photolithogrpahy patterned photoresist layers on silicon wafers. The fabricated microfluidic channels often have rectangular cross-sectional geometries with single or multiple heights. In this paper, we develop a single step sequential PDMS wet etching process that can be used to fabricate microfluidic channels with various cross-sectional geometries from single-layer PDMS microfluidic channels. The cross-sections of the fabricated channel can be non-rectangular, and varied along the flow direction. Furthermore, the fabricated cross-sectional geometries can be numerically simulated beforehand. In the experiments, we fabricate microfluidic channels with various cross-sectional geometries using the developed technique. In addition, we fabricate a microfluidic mixer with alternative mirrored cross-sectional geometries along the flow direction to demonstrate the practical usage of the developed technique.

Can molecular cell biology explain chromosome motions?

Directory of Open Access Journals (Sweden)

Gagliardi L

2011-05-01

Full Text Available Abstract Background Mitotic chromosome motions have recently been correlated with electrostatic forces, but a lingering "molecular cell biology" paradigm persists, proposing binding and release proteins or molecular geometries for force generation. Results Pole-facing kinetochore plates manifest positive charges and interact with negatively charged microtubule ends providing the motive force for poleward chromosome motions by classical electrostatics. This conceptual scheme explains dynamic tracking/coupling of kinetochores to microtubules and the simultaneous depolymerization of kinetochore microtubules as poleward force is generated. Conclusion We question here why cells would prefer complex molecular mechanisms to move chromosomes when direct electrostatic interactions between known bound charge distributions can accomplish the same task much more simply.

Analysis of cathode geometry to minimize cathode erosion in direct current microplasma jet

Energy Technology Data Exchange (ETDEWEB)

Causa, Federica [Dipartimento di Scienze dell' Ambiente, della Sicurezza, del Territorio, degli Alimenti e della Salute, Universita degli studi di Messina, 98122 Messina (Italy); Ghezzi, Francesco; Caniello, Roberto; Grosso, Giovanni [Istituto di Fisica del Plasma, Consiglio Nazionale delle Ricerche, EURATOM-ENEA-CNR Association, Via R. Cozzi 53, 20125 Milano (Italy); Dellasega, David [Istituto di Fisica del Plasma, Consiglio Nazionale delle Ricerche, EURATOM-ENEA-CNR Association, Via R. Cozzi 53, 20125 Milano (Italy); Dipartimento di Energia, Politecnico di Milano, Via Ponzio 34/3, 20133 Milano (Italy)

2012-12-15

Microplasma jets are now widely used for deposition, etching, and materials processing. The present study focuses on the investigation of the influence of cathode geometry on deposition quality, for microplasma jet deposition systems in low vacuum. The interest here is understanding the influence of hydrogen on sputtering and/or evaporation of the electrodes. Samples obtained with two cathode geometries with tapered and rectangular cross-sections have been investigated experimentally by scanning electron microscopy and energy dispersion X-ray spectroscopy. Samples obtained with a tapered-geometry cathode present heavy contamination, demonstrating cathode erosion, while samples obtained with a rectangular-cross-section cathode are free from contamination. These experimental characteristics were explained by modelling results showing a larger radial component of the electric field at the cathode inner wall of the tapered cathode. As a result, ion acceleration is larger, explaining the observed cathode erosion in this case. Results from the present investigation also show that the ratio of radial to axial field components is larger for the rectangular geometry case, thus, qualitatively explaining the presence of micro-hollow cathode discharge over a wide range of currents observed in this case. In the light of the above findings, the rectangular cathode geometry is considered to be more effective to achieve cleaner deposition.

Spectral dimension of quantum geometries

International Nuclear Information System (INIS)

Calcagni, Gianluca; Oriti, Daniele; Thürigen, Johannes

2014-01-01

The spectral dimension is an indicator of geometry and topology of spacetime and a tool to compare the description of quantum geometry in various approaches to quantum gravity. This is possible because it can be defined not only on smooth geometries but also on discrete (e.g., simplicial) ones. In this paper, we consider the spectral dimension of quantum states of spatial geometry defined on combinatorial complexes endowed with additional algebraic data: the kinematical quantum states of loop quantum gravity (LQG). Preliminarily, the effects of topology and discreteness of classical discrete geometries are studied in a systematic manner. We look for states reproducing the spectral dimension of a classical space in the appropriate regime. We also test the hypothesis that in LQG, as in other approaches, there is a scale dependence of the spectral dimension, which runs from the topological dimension at large scales to a smaller one at short distances. While our results do not give any strong support to this hypothesis, we can however pinpoint when the topological dimension is reproduced by LQG quantum states. Overall, by exploring the interplay of combinatorial, topological and geometrical effects, and by considering various kinds of quantum states such as coherent states and their superpositions, we find that the spectral dimension of discrete quantum geometries is more sensitive to the underlying combinatorial structures than to the details of the additional data associated with them. (paper)

Algebraic geometry

CERN Document Server

Lefschetz, Solomon

2005-01-01

An introduction to algebraic geometry and a bridge between its analytical-topological and algebraical aspects, this text for advanced undergraduate students is particularly relevant to those more familiar with analysis than algebra. 1953 edition.

Localized excitations and the geometry of the 1nπ* excited states of pyrazine

International Nuclear Information System (INIS)

Kleier, D.A.; Martin, R.L.; Wadt, W.R.; Moomaw, W.R.

1982-01-01

Previous theoretical work has shown that the lowest excited singlet state of pyrazine, the π* 1 B 3 u state, is best described in terms of interacting excitations localized on each nitrogen. The present work refines the localized excitation model and considers its implications for the geometry of the 1 B 3 u state. Hartree-Fock calculations show that the best single configuration description of the nπ* state has broken ( 1 B 1 ) symmetry with the excitation strongly localized at one end of the molcule. If the symmetry-restricted hf result is used for reference, this localization describes an important correlation effect. The excited-state geometry was probed using configuration interaction wave functions based on the symmetry-restricted orbitals, as well as properly symmetrized ''valance-bond'' wave functions based on the broken symmetry solutions. Both descriptions lead to a very flat potential for a b/sub 1u/ vibrational mode. This mode reduces the molecular geometry from D/sub 2h/ to C/sub 2v/. We present spectroscopic evidence of our own and of other workers which is consistent with such a flat potential

Fine-Tuning the Quasi-3D Geometry: Enabling Efficient Nonfullerene Organic Solar Cells Based on Perylene Diimides.

Science.gov (United States)

Liu, Zhitian; Zhang, Linhua; Shao, Ming; Wu, Yao; Zeng, Di; Cai, Xiang; Duan, Jiashun; Zhang, Xiaolu; Gao, Xiang

2018-01-10

The geometries of acceptors based on perylene diimides (PDIs) are important for improving the phase separation and charge transport in organic solar cells. To fine-tune the geometry, biphenyl, spiro-bifluorene, and benzene were used as the core moiety to construct quasi-three-dimensional nonfullerene acceptors based on PDI building blocks. The molecular geometries, energy levels, optical properties, photovoltaic properties, and exciton kinetics were systematically studied. The structure-performance relationship was discussed as well. Owing to the finest phase separation, the highest charge mobility and smallest nongeminate recombination, the power conversion efficiency of nonfullerene solar cells using PDI derivatives with biphenyl core (BP-PDI 4 ) as acceptor reached 7.3% when high-performance wide band gap donor material poly[(2,6-(4,8-bis(5-(2-ethylhexyl)thiophen-2-yl)-benzo[1,2-b:4,5-b']dithiophene))-alt-(5,5-(1',3'-di-2-thienyl-5',7'-bis(2-ethylhexyl)benzo[1',2'-c:4',5'-c']dithiophene-4,8-dione))] was blended.

A geometry calibration method for rotation translation trajectory

International Nuclear Information System (INIS)

Zhang Jun; Yan Bin; Li Lei; Lu Lizhong; Zhang Feng

2013-01-01

In cone-beam CT imaging system, it is difficult to directly measure the geometry parameters. In this paper, a geometry calibration method for rotation translation trajectory is proposed. Intrinsic parameters are solved from the relationship built on geometry parameter of the system and projection trajectory of calibration object. Parameters of rotation axis are extrapolated from the unified intrinsic parameter, and geometry parameters of the idle trajectory are acquired too. The calibration geometry can be analytically determined using explicit formulae, it can avoid getting into local optimum in iterative way. Simulation experiments are carried out on misaligned geometry, experiment results indicate that geometry artifacts due to misaligned geometry are effectively depressed by the proposed method, and the image quality is enhanced. (authors)

Geometry and self-righting of turtles.

Science.gov (United States)

Domokos, Gábor; Várkonyi, Péter L

2008-01-07

Terrestrial animals with rigid shells face imminent danger when turned upside down. A rich variety of righting strategies of beetle and turtle species have been described, but the exact role of the shell's geometry in righting is so far unknown. These strategies are often based on active mechanisms, e.g. most beetles self-right via motion of their legs or wings; flat, aquatic turtles use their muscular neck to flip back. On the other hand, highly domed, terrestrial turtles with short limbs and necks have virtually no active control: here shape itself may serve as a fundamental tool. Based on field data gathered on a broad spectrum of aquatic and terrestrial turtle species we develop a geometric model of the shell. Inspired by recent mathematical results, we demonstrate that a simple mechanical classification of the model is closely linked to the animals' righting strategy. Specifically, we show that the exact geometry of highly domed terrestrial species is close to optimal for self-righting, and the shell's shape is the predominant factor of their ability to flip back. Our study illustrates how evolution solved a far-from-trivial geometrical problem and equipped some turtles with monostatic shells: beautiful forms, which rarely appear in nature otherwise.

Geomorphological and hydrological implications of a given hydraulic geometry relationship, beyond the power-law

Science.gov (United States)

Kim, JongChun; Paik, Kyungrock

2015-04-01

Channel geometry and hydraulic characteristics of a given river network, i.e., spatio-temporal variability of width, depth, and velocity, can be described as power functional relationships of flow discharge, named 'hydraulic geometry' (Leopold and Maddock, 1953). Many studies have focused on the implication of this power-law itself, i.e., self-similarity, and accordingly its exponents. Coefficients of the power functional relationships, on the contrary, have received little attention. They are often regarded as empirical constants, determined by 'best fitting' to the power-law without significant scientific implications. Here, we investigate and claim that power-law coefficients of hydraulic geometry relationships carry vital information of a given river system. We approach the given problem on the basis of 'basin hydraulic geometry' formulation (Stall and Fok, 1968) which decomposes power-law coefficients into more elementary constants. The linkage between classical power-law relationship (Leopold and Maddock, 1953) and the basin hydraulic geometry is provided by Paik and Kumar (2004). On the basis of this earlier study, it can be shown that coefficients and exponents of power-law hydraulic geometry are interrelated. In this sense, we argue that more elementary constants that constitute both exponents and coefficients carry important messages. In this presentation, we will demonstrate how these elementary constants vary over a wide range of catchments provided from Stall and Fok (1968) and Stall and Yang (1970). Findings of this study can provide new insights on fundamental understanding about hydraulic geometry relationships. Further, we expect that this understanding can help interpretation of hydraulic geometry relationship in the context of flood propagation through a river system as well. Keywords: Hydraulic geometry; Power-law; River network References Leopold, L. B., & Maddock, T. J. (1953). The hydraulic geometry of stream channels and some physiographic

Geometry modeling for SAM-CE Monte Carlo calculations

International Nuclear Information System (INIS)

Steinberg, H.A.; Troubetzkoy, E.S.

1980-01-01

Three geometry packages have been developed and incorporated into SAM-CE, for representing in three dimensions the transport medium. These are combinatorial geometry - a general (non-lattice) system, complex combinatorial geometry - a very general system with lattice capability, and special reactor geometry - a special purpose system for light water reactor geometries. Their different attributes are described

Molecular Recognition Involving Anthraquinone Derivatives and Molecular Clips

Science.gov (United States)

Alaparthi, Madhubabu

In the past, we have demonstrated that 1,8-anthraquinone-18-crown-5 (1) and its heterocyclic derivatives act as luminescent hosts for a variety of cations of environmental and clinical concern. We report here a series of heteroatom-substituted macrocycles containing an anthraquinone moiety as a fluorescent signaling unit and a cyclic polyheteroether chain as the receptor. Sulfur, selenium, and tellurium derivatives of 1,8-anthraquinone-18-crown-5 (1) were synthesized by reacting sodium sulfide (Na2S), sodium selenide (Na2Se) and sodium telluride (Na2Te) with 1,8-bis(2-bromoethylethyleneoxy)anthracene - 9,10-dione in a 1:1 ratio (2,3, and 6). These sensors bind metal ions in a 1:1 ratio (7 and 8), and the optical properties of the new complexes were examined and the sulfur and selenium analogues show that selectivity for Pb(II) is markedly improved as compared to the oxygen analogue 1 which was competitive for Ca(II) ion. Selective reduction of 1 yields secondary alcohols where either one or both of the anthraquinone carbonyl groups has been reduced ( 15 and 9). A new mechanism for the fluorescence detection of metal cations in solution is introduced involving a unique keto-enol tautomerization. Reduction of 1 yields the doubly reduced secondary alcohol, 9. 9 acts as a chemodosimeter for Al(III) ion producing a strong blue emission due to the formation of the anthracene fluorophore, 10, via dehydration of the internal secondary alcohol in DMSO/aqueous solution. The enol form is not the most thermodynamically stable form under these conditions however, and slowly converts to the keto form 11.. Currently we are focusing on cucurbituril derivatives, also described as molecular clips due to their folded geometry used as molecular recognition hosts. We first investigated the synthesis and characterization of aromatic methoxy/catechol terminated cucurbituril units that act as hosts for small solvent molecules, such as CH2Cl2, CH3CN, DMF, and MeOH, through dual pi...H-C T

Bonding and compressibility in molecular and polymeric phases of solid CO2

International Nuclear Information System (INIS)

Gracia, L; Marques, M; Beltran, A; Pendas, A Martin; Recio, J M

2004-01-01

We present the results of a theoretical study of the response of molecular CO 2 -I and CO 2 -III, and polymeric CO 2 -V polymorphs to hydrostatic pressure. Total energy calculations and geometry optimizations have been performed under the local density functional approximation combining a pseudopotential and planewave scheme as implemented in the VASP code. Using the atoms in molecules theory, the network of inter- and intra-molecular chemical bonds of the different phases are rigorously characterized in terms of the values of the electron density and the Laplacian at the bond critical points. The chemical graph of a hypothetical orthorhombic structure displays bonding features that are associated with a precursor geometry of polymeric carbon four-fold coordinated phases. In addition, the bulk compressibility is decomposed into atomic and molecular contributions with the aim of providing a better understanding of the reasons that explain the emergence of low compressible polymorphs at high pressures

Role of flood discharge in shaping stream geometry: Analysis of a small modern stream in the Uinta Basin, USA

Directory of Open Access Journals (Sweden)

Guang-Ming Hu

2017-01-01

This stream example demonstrates the subtleties of stream flow and the importance of flood discharge in shaping the channel geometry. Although it is difficult to scale up this example to a large river system that carves geomorphic landscape, this case shows how river geometries vary from the traditional patterns due to different gradient.

Advances in discrete differential geometry

CERN Document Server

2016-01-01

This is one of the first books on a newly emerging field of discrete differential geometry and an excellent way to access this exciting area. It surveys the fascinating connections between discrete models in differential geometry and complex analysis, integrable systems and applications in computer graphics. The authors take a closer look at discrete models in differential geometry and dynamical systems. Their curves are polygonal, surfaces are made from triangles and quadrilaterals, and time is discrete. Nevertheless, the difference between the corresponding smooth curves, surfaces and classical dynamical systems with continuous time can hardly be seen. This is the paradigm of structure-preserving discretizations. Current advances in this field are stimulated to a large extent by its relevance for computer graphics and mathematical physics. This book is written by specialists working together on a common research project. It is about differential geometry and dynamical systems, smooth and discrete theories, ...

An Investigation into Conversion from Non-Uniform Rational B-Spline Boundary Representation Geometry to Constructive Solid Geometry

Science.gov (United States)

2015-12-01

ARL-SR-0347 ● DEC 2015 US Army Research Laboratory An Investigation into Conversion from Non-Uniform Rational B-Spline Boundary...US Army Research Laboratory An Investigation into Conversion from Non-Uniform Rational B-Spline Boundary Representation Geometry to...from Non-Uniform Rational B-Spline Boundary Representation Geometry to Constructive Solid Geometry 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c

W-geometry

International Nuclear Information System (INIS)

Hull, C.M.

1993-01-01

The geometric structure of theories with gauge fields of spins two and higher should involve a higher spin generalisation of Riemannian geometry. Such geometries are discussed and the case of W ∝ -gravity is analysed in detail. While the gauge group for gravity in d dimensions is the diffeomorphism group of the space-time, the gauge group for a certain W-gravity theory (which is W ∝ -gravity in the case d=2) is the group of symplectic diffeomorphisms of the cotangent bundle of the space-time. Gauge transformations for W-gravity gauge fields are given by requiring the invariance of a generalised line element. Densities exist and can be constructed from the line element (generalising √detg μν ) only if d=1 or d=2, so that only for d=1,2 can actions be constructed. These two cases and the corresponding W-gravity actions are considered in detail. In d=2, the gauge group is effectively only a subgroup of the symplectic diffeomorphisms group. Some of the constraints that arise for d=2 are similar to equations arising in the study of self-dual four-dimensional geometries and can be analysed using twistor methods, allowing contact to be made with other formulations of W-gravity. While the twistor transform for self-dual spaces with one Killing vector reduces to a Legendre transform, that for two Killing vectors gives a generalisation of the Legendre transform. (orig.)

Head First 2D Geometry

CERN Document Server

Fallow), Stray

2009-01-01

Having trouble with geometry? Do Pi, The Pythagorean Theorem, and angle calculations just make your head spin? Relax. With Head First 2D Geometry, you'll master everything from triangles, quads and polygons to the time-saving secrets of similar and congruent angles -- and it'll be quick, painless, and fun. Through entertaining stories and practical examples from the world around you, this book takes you beyond boring problems. You'll actually use what you learn to make real-life decisions, like using angles and parallel lines to crack a mysterious CSI case. Put geometry to work for you, and

Numerically robust geometry engine for compound solid geometries

International Nuclear Information System (INIS)

Vlachoudis, V.; Sinuela-Pastor, D.

2013-01-01

Monte Carlo programs heavily rely on a fast and numerically robust solid geometry engines. However the success of solid modeling, depends on facilities for specifying and editing parameterized models through a user-friendly graphical front-end. Such a user interface has to be fast enough in order to be interactive for 2D and/or 3D displays, but at the same time numerically robust in order to display possible modeling errors at real time that could be critical for the simulation. The graphical user interface Flair for FLUKA currently employs such an engine where special emphasis has been given on being fast and numerically robust. The numerically robustness is achieved by a novel method of estimating the floating precision of the operations, which dynamically adapts all the decision operations accordingly. Moreover a predictive caching mechanism is ensuring that logical errors in the geometry description are found online, without compromising the processing time by checking all regions. (authors)

Quantification of Porcine Vocal Fold Geometry.

Science.gov (United States)

Stevens, Kimberly A; Thomson, Scott L; Jetté, Marie E; Thibeault, Susan L

2016-07-01

The aim of this study was to quantify porcine vocal fold medial surface geometry and three-dimensional geometric distortion induced by freezing the larynx, especially in the region of the vocal folds. The medial surface geometries of five excised porcine larynges were quantified and reported. Five porcine larynges were imaged in a micro-CT scanner, frozen, and rescanned. Segmentations and three-dimensional reconstructions were used to quantify and characterize geometric features. Comparisons were made with geometry data previously obtained using canine and human vocal folds as well as geometries of selected synthetic vocal fold models. Freezing induced an overall expansion of approximately 5% in the transverse plane and comparable levels of nonuniform distortion in sagittal and coronal planes. The medial surface of the porcine vocal folds was found to compare reasonably well with other geometries, although the compared geometries exhibited a notable discrepancy with one set of published human female vocal fold geometry. Porcine vocal folds are qualitatively geometrically similar to data available for canine and human vocal folds, as well as commonly used models. Freezing of tissue in the larynx causes distortion of around 5%. The data can provide direction in estimating uncertainty due to bulk distortion of tissue caused by freezing, as well as quantitative geometric data that can be directly used in developing vocal fold models. Copyright © 2016 The Voice Foundation. Published by Elsevier Inc. All rights reserved.

Impact of geometry and viewing angle on classification accuracy of 2D based analysis of dysmorphic faces.

Science.gov (United States)

Vollmar, Tobias; Maus, Baerbel; Wurtz, Rolf P; Gillessen-Kaesbach, Gabriele; Horsthemke, Bernhard; Wieczorek, Dagmar; Boehringer, Stefan

2008-01-01

Digital image analysis of faces has been demonstrated to be effective in a small number of syndromes. In this paper we investigate several aspects that help bringing these methods closer to clinical application. First, we investigate the impact of increasing the number of syndromes from 10 to 14 as compared to an earlier study. Second, we include a side-view pose into the analysis and third, we scrutinize the effect of geometry information. Picture analysis uses a Gabor wavelet transform, standardization of landmark coordinates and subsequent statistical analysis. We can demonstrate that classification accuracy drops from 76% for 10 syndromes to 70% for 14 syndromes for frontal images. Including side-views achieves an accuracy of 76% again. Geometry performs excellently with 85% for combined poses. Combination of wavelets and geometry for both poses increases accuracy to 93%. In conclusion, a larger number of syndromes can be handled effectively by means of image analysis.

Lectures on discrete geometry

CERN Document Server

2002-01-01

Discrete geometry investigates combinatorial properties of configurations of geometric objects. To a working mathematician or computer scientist, it offers sophisticated results and techniques of great diversity and it is a foundation for fields such as computational geometry or combinatorial optimization. This book is primarily a textbook introduction to various areas of discrete geometry. In each area, it explains several key results and methods, in an accessible and concrete manner. It also contains more advanced material in separate sections and thus it can serve as a collection of surveys in several narrower subfields. The main topics include: basics on convex sets, convex polytopes, and hyperplane arrangements; combinatorial complexity of geometric configurations; intersection patterns and transversals of convex sets; geometric Ramsey-type results; polyhedral combinatorics and high-dimensional convexity; and lastly, embeddings of finite metric spaces into normed spaces. Jiri Matousek is Professor of Com...

Discrete and computational geometry

CERN Document Server

Devadoss, Satyan L

2011-01-01

Discrete geometry is a relatively new development in pure mathematics, while computational geometry is an emerging area in applications-driven computer science. Their intermingling has yielded exciting advances in recent years, yet what has been lacking until now is an undergraduate textbook that bridges the gap between the two. Discrete and Computational Geometry offers a comprehensive yet accessible introduction to this cutting-edge frontier of mathematics and computer science. This book covers traditional topics such as convex hulls, triangulations, and Voronoi diagrams, as well as more recent subjects like pseudotriangulations, curve reconstruction, and locked chains. It also touches on more advanced material, including Dehn invariants, associahedra, quasigeodesics, Morse theory, and the recent resolution of the Poincaré conjecture. Connections to real-world applications are made throughout, and algorithms are presented independently of any programming language. This richly illustrated textbook also fe...

A prediction for bubbling geometries

OpenAIRE

Okuda, Takuya

2007-01-01

We study the supersymmetric circular Wilson loops in N=4 Yang-Mills theory. Their vacuum expectation values are computed in the parameter region that admits smooth bubbling geometry duals. The results are a prediction for the supergravity action evaluated on the bubbling geometries for Wilson loops.

Geometry -----------~--------------RESONANCE

Indian Academy of Sciences (India)

Parallel: A pair of lines in a plane is said to be parallel if they do not meet. Mathematicians were at war ... Subsequently, Poincare, Klein, Beltrami and others refined non-. Euclidean geometry. ... plane divides the plane into two half planes and.

Intermediate algebra & analytic geometry

CERN Document Server

Gondin, William R

1967-01-01

Intermediate Algebra & Analytic Geometry Made Simple focuses on the principles, processes, calculations, and methodologies involved in intermediate algebra and analytic geometry. The publication first offers information on linear equations in two unknowns and variables, functions, and graphs. Discussions focus on graphic interpretations, explicit and implicit functions, first quadrant graphs, variables and functions, determinate and indeterminate systems, independent and dependent equations, and defective and redundant systems. The text then examines quadratic equations in one variable, system

Visualizing Three-dimensional Slab Geometries with ShowEarthModel

Science.gov (United States)

Chang, B.; Jadamec, M. A.; Fischer, K. M.; Kreylos, O.; Yikilmaz, M. B.

2017-12-01

Seismic data that characterize the morphology of modern subducted slabs on Earth suggest that a two-dimensional paradigm is no longer adequate to describe the subduction process. Here we demonstrate the effect of data exploration of three-dimensional (3D) global slab geometries with the open source program ShowEarthModel. ShowEarthModel was designed specifically to support data exploration, by focusing on interactivity and real-time response using the Vrui toolkit. Sixteen movies are presented that explore the 3D complexity of modern subduction zones on Earth. The first movie provides a guided tour through the Earth's major subduction zones, comparing the global slab geometry data sets of Gudmundsson and Sambridge (1998), Syracuse and Abers (2006), and Hayes et al. (2012). Fifteen regional movies explore the individual subduction zones and regions intersecting slabs, using the Hayes et al. (2012) slab geometry models where available and the Engdahl and Villasenor (2002) global earthquake data set. Viewing the subduction zones in this way provides an improved conceptualization of the 3D morphology within a given subduction zone as well as the 3D spatial relations between the intersecting slabs. This approach provides a powerful tool for rendering earth properties and broadening capabilities in both Earth Science research and education by allowing for whole earth visualization. The 3D characterization of global slab geometries is placed in the context of 3D slab-driven mantle flow and observations of shear wave splitting in subduction zones. These visualizations contribute to the paradigm shift from a 2D to 3D subduction framework by facilitating the conceptualization of the modern subduction system on Earth in 3D space.

Electrostatic stability of electron-positron plasmas in dipole geometry

OpenAIRE

Mishchenko, Alexey; Plunk, Gabriel; Helander, Per

2017-01-01

The electrostatic stability of electron-positron plasmas is investigated in the point-dipole and Z-pinch limits of dipole geometry. The kinetic dispersion relation for sub-bounce-frequency instabilities is derived and solved. For the zero-Debye-length case, the stability diagram is found to exhibit singular behavior. However, when the Debye length is non-zero, a fluid mode appears, which resolves the observed singularity, and also demonstrates that both the temperature and density gradients c...

Multi-Physics Demonstration Problem with the SHARP Reactor Simulation Toolkit

Energy Technology Data Exchange (ETDEWEB)

Merzari, E. [Argonne National Lab. (ANL), Argonne, IL (United States); Shemon, E. R. [Argonne National Lab. (ANL), Argonne, IL (United States); Yu, Y. Q. [Argonne National Lab. (ANL), Argonne, IL (United States); Thomas, J. W. [Argonne National Lab. (ANL), Argonne, IL (United States); Obabko, A. [Argonne National Lab. (ANL), Argonne, IL (United States); Jain, Rajeev [Argonne National Lab. (ANL), Argonne, IL (United States); Mahadevan, Vijay [Argonne National Lab. (ANL), Argonne, IL (United States); Tautges, Timothy [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Solberg, Jerome [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Ferencz, Robert Mark [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Whitesides, R. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

2015-12-21

This report describes to employ SHARP to perform a first-of-a-kind analysis of the core radial expansion phenomenon in an SFR. This effort required significant advances in the framework Multi-Physics Demonstration Problem with the SHARP Reactor Simulation Toolkit used to drive the coupled simulations, manipulate the mesh in response to the deformation of the geometry, and generate the necessary modified mesh files. Furthermore, the model geometry is fairly complex, and consistent mesh generation for the three physics modules required significant effort. Fully-integrated simulations of a 7-assembly mini-core test problem have been performed, and the results are presented here. Physics models of a full-core model of the Advanced Burner Test Reactor have also been developed for each of the three physics modules. Standalone results of each of the three physics modules for the ABTR are presented here, which provides a demonstration of the feasibility of the fully-integrated simulation.

Geometry The Language of Space and Form (Revised Edition)

CERN Document Server

Tabak, John

2011-01-01

Geometry, Revised Edition describes geometry in antiquity. Beginning with a brief description of some of the geometry that preceded the geometry of the Greeks, it takes up the story of geometry during the European Renaissance as well as the significant mathematical progress in other areas of the world. It also discusses the analytic geometry of Ren Descartes and Pierre Fermat, the alternative coordinate systems invented by Isaac Newton, and the solid geometry of Leonhard Euler. Also included is an overview of the geometry of one of the most successful mathematicians of the 19th century, Bernha

Butterfly wing color: A photonic crystal demonstration

Science.gov (United States)

Proietti Zaccaria, Remo

2016-01-01

We have theoretically modeled the optical behavior of a natural occurring photonic crystal, as defined by the geometrical characteristics of the Teinopalpus Imperialis butterfly. In particular, following a genetic algorithm approach, we demonstrate how its wings follow a triclinic crystal geometry with a tetrahedron unit base. By performing both photonic band analysis and transmission/reflection simulations, we are able to explain the characteristic colors emerging by the butterfly wings, thus confirming their crystal form.

Intrinsic bacterial biodegradation of petroleum contamination demonstrated in situ using natural abundance, molecular-level 14C analysis

International Nuclear Information System (INIS)

Slater, G.F.; Nelson, R.K.; Kile, B.M.; Reddy, C.M.

2006-01-01

Natural abundance, molecular-level C 14 analysis was combined with comprehensive gas chromatography (GC x GC) to investigate, in situ, the role of intrinsic biodegradation in the loss of petroleum hydrocarbons from the rocky, inter-tidal zone impacted by the Bouchard 120 oil spill. GC x GC analysis indicated accelerated losses of n-alkane components of the residual petroleum hydrocarbons between day 40 and day 50 after the spill. 14 C analysis of bacterial phospholipid fatty acids (PLFA) from the impacted zone on day 44 showed that the polyunsaturated fatty acids attributed to the photoautotrophic component of the microbial community had the same ( 14 C as the local dissolved inorganic carbon (DIG), indicating that this DIG was their carbon source. In contrast there was significant (C depletion in the saturated and mono-unsaturated PLFA indicating incorporation of petroleum carbon. This correlation between the observed accelerated n-alkane losses and microbial incorporation of (C-depleted carbon directly demonstrated, in situ, that intrinsic biodegradation was affecting the petroleum. Since the majority of organic contaminants originate from petroleum feed-stocks, in situ molecular-level 14 C analysis of microbial PLFA can provide insights into the occurrence and pathways of biodegradation of a wide range of organic contaminants. (Author)

From geometry to algebra and vice versa: Realistic mathematics education principles for analyzing geometry tasks

Science.gov (United States)

Jupri, Al

2017-04-01

In this article we address how Realistic Mathematics Education (RME) principles, including the intertwinement and the reality principles, are used to analyze geometry tasks. To do so, we carried out three phases of a small-scale study. First we analyzed four geometry problems - considered as tasks inviting the use of problem solving and reasoning skills - theoretically in the light of the RME principles. Second, we tested two problems to 31 undergraduate students of mathematics education program and other two problems to 16 master students of primary mathematics education program. Finally, we analyzed student written work and compared these empirical to the theoretical results. We found that there are discrepancies between what we expected theoretically and what occurred empirically in terms of mathematization and of intertwinement of mathematical concepts from geometry to algebra and vice versa. We conclude that the RME principles provide a fruitful framework for analyzing geometry tasks that, for instance, are intended for assessing student problem solving and reasoning skills.

Differential geometry curves, surfaces, manifolds

CERN Document Server

Kohnel, Wolfgang

2002-01-01

This carefully written book is an introduction to the beautiful ideas and results of differential geometry. The first half covers the geometry of curves and surfaces, which provide much of the motivation and intuition for the general theory. Special topics that are explored include Frenet frames, ruled surfaces, minimal surfaces and the Gauss-Bonnet theorem. The second part is an introduction to the geometry of general manifolds, with particular emphasis on connections and curvature. The final two chapters are insightful examinations of the special cases of spaces of constant curvature and Einstein manifolds. The text is illustrated with many figures and examples. The prerequisites are undergraduate analysis and linear algebra.

Projective Geometry

Indian Academy of Sciences (India)

mathematicians are trained to use very precise language, and so find it hard to simplify and state .... thing. If you take a plane on which there are two such triangles which enjoy the above ... within this geometry to simplify things if needed.

Second International workshop Geometry and Symbolic Computation

CERN Document Server

Walczak, Paweł; Geometry and its Applications

2014-01-01

This volume has been divided into two parts: Geometry and Applications. The geometry portion of the book relates primarily to geometric flows, laminations, integral formulae, geometry of vector fields on Lie groups, and osculation; the articles in the applications portion concern some particular problems of the theory of dynamical systems, including mathematical problems of liquid flows and a study of cycles for non-dynamical systems. This Work is based on the second international workshop entitled "Geometry and Symbolic Computations," held on May 15-18, 2013 at the University of Haifa and is dedicated to modeling (using symbolic calculations) in differential geometry and its applications in fields such as computer science, tomography, and mechanics. It is intended to create a forum for students and researchers in pure and applied geometry to promote discussion of modern state-of-the-art in geometric modeling using symbolic programs such as Maple™ and Mathematica®, as well as presentation of new results. ...

Assessment of molecular markers demonstrates concordance between samples acquired via stereotactic biopsy and open craniotomy in both anaplastic astrocytomas and glioblastomas.

Science.gov (United States)

Gessler, Florian; Baumgarten, Peter; Bernstock, Joshua D; Harter, Patrick; Lescher, Stephanie; Senft, Christian; Seifert, Volker; Marquardt, Gerhard; Weise, Lutz

2017-06-01

The classification, treatment and prognosis of high-grade gliomas has been shown to correlate with the expression of molecular markers (e.g. MGMT promotor methylation and IDH1 mutations). Acquisition of tumor samples may be obtained via stereotactic biopsy or open craniotomy. Between the years 2009 and 2013, 22 patients initially diagnosed with HGGs via stereotactic biopsy, that ultimately underwent open craniotomy for resection of their tumor were prospectively included in an institutional glioma database. MGMT promotor analysis was performed using methylation-specific (MS)-PCR and IDH1R132H mutation analysis was performed using immunohistochemistry. Three patients (13.7%) exhibited IDH1R132H mutations in samples obtained via stereotactic biopsy. Tissue derived from stereotaxic biopsy was demonstrated to have MGMT promotor methylation in ten patients (45.5%), while a non-methylated MGMT promotor was demonstrated in ten patients (45.5%); inconclusive results were obtained for the remaining two patients (9%) within our cohort. The initial histologic grading, IDH1R132H mutation and MGMT promotor methylation results were confirmed using samples obtained during open craniotomy in all but one patient; here inconclusive MGMT promotor analysis was obtained in contrast to that which was obtained via stereotactic biopsy. Tumor samples acquired via stereotactic biopsy provide accurate information with regard to clinically relevant molecular markers that have been shown to impact patient care decisions. The profile of markers analyzed in our cohort was nearly concordant between those samples obtained via stereotactic biopsy or open craniotomy thereby suggesting that clinical decisions may be based on the molecular profile of the tumor samples obtained via stereotactic biopsy.

Reactivity indexes for different geometries of palladium leads

Energy Technology Data Exchange (ETDEWEB)

Gomez-Carrillo, S C; Bolcatto, P G [Departamento de Fisica, Facultad de Ingenieria Quimica, Universidad Nacional de Litoral, Santiago del Estero 2829 S3000AOM Santa Fe Argentina (Argentina); Ortega, J, E-mail: scgomez@fiq.unl.edu.a [Departamento de Fisica Teorica de la Materia Condensada, Universidad Autonoma de Madrid (Spain)

2009-05-01

Electronic transport through metallic break junctions or molecules is clearly dependent not only on the electronic structure of the central nanodevice connecting the leads, but also the shape and crystalline orientation of the contacts which can define the possible conduction channels. In this work we examine different geometries of contacts of palladium characterizing them through global and local reactivity indexes as electrophilicity, chemical hardness and Fukui functions. In molecules, these indicators are essentially defined by the energies of the frontier molecular orbitals and in solids they are related with the local and partial density of states. We use for this purpose an ab-initio based code (FIREBALL), applied to plane contacts with (001) fcc faces and also pyramidal tips grown following a (001) and (111) packaging. The results allow us to have an insight about the chemical features of this type of nanojunctions.

Environmental Fate and Effects of Organotin Biocides: A Molecular and Microbiological Assessment.

Science.gov (United States)

1986-12-12

and effects of the toxic tributyltin species, an active agent in new ship antifouling coatings. -44-4eiped- vltratrace’butyltin measurement’ ehdl c d...environments. However, the environmental occurrence, fate and effects of the highly toxic tributyltin species leached from the paints was virtually unexplored...biodegradation of tributyltin species; and 4) provided novel molecular topological correlations between molecular geometry and toxicity of organotin

Network geometry with flavor: From complexity to quantum geometry

Science.gov (United States)

Bianconi, Ginestra; Rahmede, Christoph

2016-03-01

Network geometry is attracting increasing attention because it has a wide range of applications, ranging from data mining to routing protocols in the Internet. At the same time advances in the understanding of the geometrical properties of networks are essential for further progress in quantum gravity. In network geometry, simplicial complexes describing the interaction between two or more nodes play a special role. In fact these structures can be used to discretize a geometrical d -dimensional space, and for this reason they have already been widely used in quantum gravity. Here we introduce the network geometry with flavor s =-1 ,0 ,1 (NGF) describing simplicial complexes defined in arbitrary dimension d and evolving by a nonequilibrium dynamics. The NGF can generate discrete geometries of different natures, ranging from chains and higher-dimensional manifolds to scale-free networks with small-world properties, scale-free degree distribution, and nontrivial community structure. The NGF admits as limiting cases both the Bianconi-Barabási models for complex networks, the stochastic Apollonian network, and the recently introduced model for complex quantum network manifolds. The thermodynamic properties of NGF reveal that NGF obeys a generalized area law opening a new scenario for formulating its coarse-grained limit. The structure of NGF is strongly dependent on the dimensionality d . In d =1 NGFs grow complex networks for which the preferential attachment mechanism is necessary in order to obtain a scale-free degree distribution. Instead, for NGF with dimension d >1 it is not necessary to have an explicit preferential attachment rule to generate scale-free topologies. We also show that NGF admits a quantum mechanical description in terms of associated quantum network states. Quantum network states evolve by a Markovian dynamics and a quantum network state at time t encodes all possible NGF evolutions up to time t . Interestingly the NGF remains fully classical but

The Persistification of the ATLAS Geometry

CERN Document Server

AUTHOR|(INSPIRE)INSPIRE-00068562; The ATLAS collaboration; Bianchi, Riccardo-Maria

2016-01-01

The complex geometry of the whole detector of the ATLAS experiment at LHC is currently stored only in custom online databases, from which it is built on-the- y on request. Accessing the online geometry guarantees accessing the latest version of the detector description, but requires the setup of the full ATLAS so ware framework “Athena”, which provides the online services and the tools to retrieve the data from the database. is operation is cumbersome and slows down the applications that need to access the geometry. Moreover, all applications that need to access the detector geom- etry need to be built and run on the same platform as the ATLAS framework, preventing the usage of the actual detector geometry in stand-alone applications. Here we propose a new mechanism to persistify and serve the geometry of HEP experiments. e new mechanism is composed by a new le format and a REST API. e new le format allows to store the whole detector description locally in a at le, and it is especially optimized to descri...

Implosions and hypertoric geometry

DEFF Research Database (Denmark)

Dancer, A.; Kirwan, F.; Swann, A.

2013-01-01

The geometry of the universal hyperkahler implosion for SU (n) is explored. In particular, we show that the universal hyperkahler implosion naturally contains a hypertoric variety described in terms of quivers. Furthermore, we discuss a gauge theoretic approach to hyperkahler implosion.......The geometry of the universal hyperkahler implosion for SU (n) is explored. In particular, we show that the universal hyperkahler implosion naturally contains a hypertoric variety described in terms of quivers. Furthermore, we discuss a gauge theoretic approach to hyperkahler implosion....

Parallel low-memory quasi-Newton optimization algorithm for molecular structure

Czech Academy of Sciences Publication Activity Database

Klemsa, Jakub; Řezáč, Jan

2013-01-01

Roč. 584, Oct 1 (2013), s. 10-13 ISSN 0009-2614 R&D Projects: GA ČR GP13-01214P Institutional support: RVO:61388963 Keywords : geometry optimization * parallelization * molecular graph Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.991, year: 2013

Implicit Geometry Meshing for the simulation of Rotary Friction Welding

Science.gov (United States)

Schmicker, D.; Persson, P.-O.; Strackeljan, J.

2014-08-01

The simulation of Rotary Friction Welding (RFW) is a challenging task, since it states a coupled problem of phenomena like large plastic deformations, heat flux, contact and friction. In particular the mesh generation and its restoration when using a Lagrangian description of motion is of significant severity. In this regard Implicit Geometry Meshing (IGM) algorithms are promising alternatives to the more conventional explicit methods. Because of the implicit description of the geometry during remeshing, the IGM procedure turns out to be highly robust and generates spatial discretizations of high quality regardless of the complexity of the flash shape and its inclusions. A model for efficient RFW simulation is presented, which is based on a Carreau fluid law, an Augmented Lagrange approach in mapping the incompressible deformations, a penalty contact approach, a fully regularized Coulomb-/fluid friction law and a hybrid time integration strategy. The implementation of the IGM algorithm using 6-node triangular finite elements is described in detail. The techniques are demonstrated on a fairly complex friction welding problem, demonstrating the performance and the potentials of the proposed method. The techniques are general and straight-forward to implement, and offer the potential of successful adoption to a wide range of other engineering problems.

A vector space approach to geometry

CERN Document Server

Hausner, Melvin

2010-01-01

The effects of geometry and linear algebra on each other receive close attention in this examination of geometry's correlation with other branches of math and science. In-depth discussions include a review of systematic geometric motivations in vector space theory and matrix theory; the use of the center of mass in geometry, with an introduction to barycentric coordinates; axiomatic development of determinants in a chapter dealing with area and volume; and a careful consideration of the particle problem. 1965 edition.

Phase solubility, 1H NMR and molecular modelling studies of bupivacaine hydrochloride complexation with different cyclodextrin derivates

Science.gov (United States)

Jug, Mario; Mennini, Natascia; Melani, Fabrizio; Maestrelli, Francesca; Mura, Paola

2010-11-01

A novel method, which simultaneously exploits experimental (NMR) and theoretically calculated data obtained by a molecular modelling technique, was proposed, to obtain deeper insight into inclusion geometry and possible stereoselective binding of bupivacaine hydrochloride with selected cyclodextrin derivatives. Sulphobuthylether-β-cyclodextrin and water soluble polymeric β-cyclodextrin demonstrated to be the best complexing agents for the drug, resulting in formation of the most stable inclusion complexes with the highest increase in aqueous drug solubility. The drug-carrier binding modes with these cyclodextrins and phenomena which may be directly related to the higher stability and better aqueous solubility of complexes formed were discussed in details.

Integral geometry and valuations

CERN Document Server

Solanes, Gil

2014-01-01

Valuations are finitely additive functionals on the space of convex bodies. Their study has become a central subject in convexity theory, with fundamental applications to integral geometry. In the last years there has been significant progress in the theory of valuations, which in turn has led to important achievements in integral geometry. This book originated from two courses delivered by the authors at the CRM and provides a self-contained introduction to these topics, covering most of the recent advances. The first part, by Semyon Alesker, is devoted to the theory of convex valuations, with emphasis on the latest developments. A special focus is put on the new fundamental structures of the space of valuations discovered after Alesker's irreducibility theorem. Moreover, the author describes the newly developed theory of valuations on manifolds. In the second part, Joseph H. G. Fu gives a modern introduction to integral geometry in the sense of Blaschke and Santaló, based on the notions and tools presented...

CBM RICH geometry optimization

Energy Technology Data Exchange (ETDEWEB)

Mahmoud, Tariq; Hoehne, Claudia [II. Physikalisches Institut, Giessen Univ. (Germany); Collaboration: CBM-Collaboration

2016-07-01

The Compressed Baryonic Matter (CBM) experiment at the future FAIR complex will investigate the phase diagram of strongly interacting matter at high baryon density and moderate temperatures in A+A collisions from 2-11 AGeV (SIS100) beam energy. The main electron identification detector in the CBM experiment will be a RICH detector with a CO{sub 2} gaseous-radiator, focusing spherical glass mirrors, and MAPMT photo-detectors being placed on a PMT-plane. The RICH detector is located directly behind the CBM dipole magnet. As the final magnet geometry is now available, some changes in the RICH geometry become necessary. In order to guarantee a magnetic field of 1 mT at maximum in the PMT plane for effective operation of the MAPMTs, two measures have to be taken: The PMT plane is moved outwards of the stray field by tilting the mirrors by 10 degrees and shielding boxes have been designed. In this contribution the results of the geometry optimization procedure are presented.

Riemannian geometry

CERN Document Server

Petersen, Peter

2016-01-01

Intended for a one year course, this text serves as a single source, introducing readers to the important techniques and theorems, while also containing enough background on advanced topics to appeal to those students wishing to specialize in Riemannian geometry. This is one of the few Works to combine both the geometric parts of Riemannian geometry and the analytic aspects of the theory. The book will appeal to a readership that have a basic knowledge of standard manifold theory, including tensors, forms, and Lie groups. Important revisions to the third edition include: a substantial addition of unique and enriching exercises scattered throughout the text; inclusion of an increased number of coordinate calculations of connection and curvature; addition of general formulas for curvature on Lie Groups and submersions; integration of variational calculus into the text allowing for an early treatment of the Sphere theorem using a proof by Berger; incorporation of several recent results about manifolds with posit...

Kaehler geometry and SUSY mechanics

International Nuclear Information System (INIS)

Bellucci, Stefano; Nersessian, Armen

2001-01-01

We present two examples of SUSY mechanics related with Kaehler geometry. The first system is the N = 4 supersymmetric one-dimensional sigma-model proposed in hep-th/0101065. Another system is the N = 2 SUSY mechanics whose phase space is the external algebra of an arbitrary Kaehler manifold. The relation of these models with antisymplectic geometry is discussed

GPS: Geometry, Probability, and Statistics

Science.gov (United States)

Field, Mike

2012-01-01

It might be said that for most occupations there is now less of a need for mathematics than there was say fifty years ago. But, the author argues, geometry, probability, and statistics constitute essential knowledge for everyone. Maybe not the geometry of Euclid, but certainly geometrical ways of thinking that might enable us to describe the world…

PREFACE: The 7th International Seminar on Geometry, Continua and Microstructures

Science.gov (United States)

Burton, David A.

2007-04-01

It gives me great pleasure to present the proceedings of the 7th International Seminar on Geometry, Continua and Microstructures (GCM 7). The conference took place on 25-27 September 2006 at Lancaster University and the local organisers were Robin Tucker, Tim Walton, myself and Jonathan Gratus of the Lancaster University Mathematical Physics Group. Modern field theories of mechanically and electrically responsive continua have a wealth of interesting applications in physics. Such theories provide effective macroscopic models of complex systems, such as living tissue and material with dynamical defects, that capture macroscopic consequences of microscopic phenomena. GCM is an interdisciplinary conference series, initiated by the Eringen medallist Gérard A Maugin, that brings together physicists and applied mathematicians who have interests in continuum mechanics and differential geometry and who aim to develop new and powerful methods for analysing the behaviour of complex mechanical systems. The earlier conferences in the series were held in Paris, Madrid, Mannheim, Turin, Sinaia and Belgrade. This volume addresses a variety of topics including the physics of saturated porous media, the relationship between growth in living tissue and molecular transport, the mechanics of polymer bonds, the macroscopic properties of damaged elastomers, the mechanics of carbon nanotubes, the geometry of balance systems in Continuum Thermodynamics and wave propagation in the material manifold. I would like to warmly thank the rest of the organising committee and the conference participants for making GCM 7 an enjoyable and rewarding occasion. Photographs may be found at http://www.lancs.ac.uk/depts/spc/conf/gcm7/wss/index.htm David A Burton Editor

FINAL REPORT: GEOMETRY AND ELEMENTARY PARTICLE PHYSICS

Energy Technology Data Exchange (ETDEWEB)

Singer, Isadore M.

2008-03-04

The effect on mathematics of collaborations between high-energy theoretical physics and modern mathematics has been remarkable. Mirror symmetry has revolutionized enumerative geometry, and Seiberg-Witten invariants have greatly simplified the study of four manifolds. And because of their application to string theory, physicists now need to know cohomology theory, characteristic classes, index theory, K-theory, algebraic geometry, differential geometry, and non-commutative geometry. Much more is coming. We are experiencing a deeper contact between the two sciences, which will stimulate new mathematics essential to the physicists’ quest for the unification of quantum mechanics and relativity. Our grant, supported by the Department of Energy for twelve years, has been instrumental in promoting an effective interaction between geometry and string theory, by supporting the Mathematical Physics seminar, postdoc research, collaborations, graduate students and several research papers.

Final Report: Geometry And Elementary Particle Physics

International Nuclear Information System (INIS)

Singer, Isadore M.

2008-01-01

The effect on mathematics of collaborations between high-energy theoretical physics and modern mathematics has been remarkable. Mirror symmetry has revolutionized enumerative geometry, and Seiberg-Witten invariants have greatly simplified the study of four manifolds. And because of their application to string theory, physicists now need to know cohomology theory, characteristic classes, index theory, K-theory, algebraic geometry, differential geometry, and non-commutative geometry. Much more is coming. We are experiencing a deeper contact between the two sciences, which will stimulate new mathematics essential to the physicists quest for the unification of quantum mechanics and relativity. Our grant, supported by the Department of Energy for twelve years, has been instrumental in promoting an effective interaction between geometry and string theory, by supporting the Mathematical Physics seminar, postdoc research, collaborations, graduate students and several research papers.

An immersed boundary method for modeling a dirty geometry data

Science.gov (United States)

Onishi, Keiji; Tsubokura, Makoto

2017-11-01

We present a robust, fast, and low preparation cost immersed boundary method (IBM) for simulating an incompressible high Re flow around highly complex geometries. The method is achieved by the dispersion of the momentum by the axial linear projection and the approximate domain assumption satisfying the mass conservation around the wall including cells. This methodology has been verified against an analytical theory and wind tunnel experiment data. Next, we simulate the problem of flow around a rotating object and demonstrate the ability of this methodology to the moving geometry problem. This methodology provides the possibility as a method for obtaining a quick solution at a next large scale supercomputer. This research was supported by MEXT as ``Priority Issue on Post-K computer'' (Development of innovative design and production processes) and used computational resources of the K computer provided by the RIKEN Advanced Institute for Computational Science.

Discrete quantum geometries and their effective dimension

International Nuclear Information System (INIS)

Thuerigen, Johannes

2015-01-01

In several approaches towards a quantum theory of gravity, such as group field theory and loop quantum gravity, quantum states and histories of the geometric degrees of freedom turn out to be based on discrete spacetime. The most pressing issue is then how the smooth geometries of general relativity, expressed in terms of suitable geometric observables, arise from such discrete quantum geometries in some semiclassical and continuum limit. In this thesis I tackle the question of suitable observables focusing on the effective dimension of discrete quantum geometries. For this purpose I give a purely combinatorial description of the discrete structures which these geometries have support on. As a side topic, this allows to present an extension of group field theory to cover the combinatorially larger kinematical state space of loop quantum gravity. Moreover, I introduce a discrete calculus for fields on such fundamentally discrete geometries with a particular focus on the Laplacian. This permits to define the effective-dimension observables for quantum geometries. Analysing various classes of quantum geometries, I find as a general result that the spectral dimension is more sensitive to the underlying combinatorial structure than to the details of the additional geometric data thereon. Semiclassical states in loop quantum gravity approximate the classical geometries they are peaking on rather well and there are no indications for stronger quantum effects. On the other hand, in the context of a more general model of states which are superposition over a large number of complexes, based on analytic solutions, there is a flow of the spectral dimension from the topological dimension d on low energy scales to a real number between 0 and d on high energy scales. In the particular case of 1 these results allow to understand the quantum geometry as effectively fractal.

Molecular dynamics simulations of cluster fission and fusion processes

DEFF Research Database (Denmark)

Lyalin, Andrey G.; Obolensky, Oleg I.; Solov'yov, Ilia

2004-01-01

Results of molecular dynamics simulations of fission reactions Na_10^2+ --> Na_7^+ +Na_3^+ and Na_18^2+ --> 2Na_9^+ are presented. The dependence of the fission barriers on the isomer structure of the parent cluster is analyzed. It is demonstrated that the energy necessary for removing homothetic...... separation of the daughter fragments begins and/or forming a "neck" between the separating fragments. A novel algorithm for modeling the cluster growth process is described. This approach is based on dynamic search for the most stable cluster isomers and allows one to find the optimized cluster geometries...... groups of atoms from the parent cluster is largely independent of the isomer form of the parent cluster. The importance of rearrangement of the cluster structure during the fission process is elucidated. This rearrangement may include transition to another isomer state of the parent cluster before actual...

Procedural wound geometry and blood flow generation for medical training simulators

Science.gov (United States)

Aras, Rifat; Shen, Yuzhong; Li, Jiang

2012-02-01

Efficient application of wound treatment procedures is vital in both emergency room and battle zone scenes. In order to train first responders for such situations, physical casualty simulation kits, which are composed of tens of individual items, are commonly used. Similar to any other training scenarios, computer simulations can be effective means for wound treatment training purposes. For immersive and high fidelity virtual reality applications, realistic 3D models are key components. However, creation of such models is a labor intensive process. In this paper, we propose a procedural wound geometry generation technique that parameterizes key simulation inputs to establish the variability of the training scenarios without the need of labor intensive remodeling of the 3D geometry. The procedural techniques described in this work are entirely handled by the graphics processing unit (GPU) to enable interactive real-time operation of the simulation and to relieve the CPU for other computational tasks. The visible human dataset is processed and used as a volumetric texture for the internal visualization of the wound geometry. To further enhance the fidelity of the simulation, we also employ a surface flow model for blood visualization. This model is realized as a dynamic texture that is composed of a height field and a normal map and animated at each simulation step on the GPU. The procedural wound geometry and the blood flow model are applied to a thigh model and the efficiency of the technique is demonstrated in a virtual surgery scene.

Introduction into integral geometry and stereology

DEFF Research Database (Denmark)

Kiderlen, Markus

Statistics and Random Fields and is a self-containing introduction into integral geometry and its applications in stereology. The most important integral geometric tools for stereological applications are kinematic formulas and results of Blaschke-Petkantschin type. Therefore, Crofton's formula......This text is the extended version of two talks held at the Summer Academy Stochastic Geometry, Spatial Statistics and Random Fields in the Soellerhaus, Germany, in September 2009. It forms (with slight modifications) a chapter of the Springer lecture notes Lectures on Stochastic Geometry, Spatial...

TU-E-BRA-05: Reverse Geometry Imaging with MV Detector for Improved Image Resolution.

Science.gov (United States)

Ganguly, A; Abel, E; Sun, M; Fahrig, R; Virshup, G; Star-Lack, J

2012-06-01

Thick pixilated scintillators can offer significant improvements in quantum efficiency over phosphor screen megavoltage (MV) detectors. However spatial resolution can be compromised due to the spreading of light across pixels within septa. Of particular interest are the lower energy x-ray photons and associated light photons that produce higher image contrast but are stopped near the scintillator entrance surface. They suffer the most scattering in the scintillator prior to detection in the photodiodes. Reversing the detector geometry, so that the incident x-ray beam passes through the photodiode array into the scintillator, allows the light to scatter less prior to detection. This also reduces the Swank noise since now higher and lower energy x-ray photons tend to produce similar electronic signals. In this work, we present simulations and measurements of detector MTF for the conventional/forward and reverse geometries to demonstrate this phenomenon. A tabletop system consisting of a Varian CX1 1MeV linear accelerator and a modified Varian Paxscan4030 with the readout electronics moved away from the incident the beam was used. A special holder was used to press a 2.5W×5.0L×2.0Hcm 3 pixellated Cesium Iodide (CsI:Tl) scintillator array on to the detector glass. The CsI array had a pitch of 0.784mm with plastic septa between pixels and the photodiode array pitch was 0.192 mm. The MTF in the forward and reverse geometries was measured using a 0.5mm thick Tantalum slanted edge. Geant4-based Monte Carlo simulations were performed for comparison. The measured and simulated MTFs matched to within 3.4(±3.7)% in the forward and 4.4(±1.5)% in reverse geometries. The reverse geometry MTF was higher than the forward geometry MTF at all spatial frequencies and doubled to .25 at 0.3lp/mm. A novel method of improving the image resolution at MV energies was demonstrated. The improvements should be more pronounced with increased scintillator thickness. Funding support provided

Controlling the influence of elastic eigenmodes on nanomagnet dynamics through pattern geometry

Energy Technology Data Exchange (ETDEWEB)

Berk, C., E-mail: crberk@soe.ucsc.edu [School of Engineering, University of California Santa Cruz, 1156 High Street, Santa Cruz, CA 95064 (United States); Yahagi, Y. [School of Engineering, University of California Santa Cruz, 1156 High Street, Santa Cruz, CA 95064 (United States); Dhuey, S.; Cabrini, S. [Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Schmidt, H. [School of Engineering, University of California Santa Cruz, 1156 High Street, Santa Cruz, CA 95064 (United States)

2017-03-15

The effect of the nanoscale array geometry on the interaction between optically generated surface acoustic waves (SAWs) and nanomagnet dynamics is investigated using Time-Resolved Magneto-Optical Kerr Effect Microscopy (TR-MOKE). It is demonstrated that altering the nanomagnet geometry from a periodic to a randomized aperiodic pattern effectively removes the magneto-elastic effect of SAWs on the magnetization dynamics. The efficiency of this method depends on the extent of any residual spatial correlations and is quantified by spatial Fourier analysis of the two structures. Randomization allows observation and extraction of intrinsic magnetic parameters such as spin wave frequencies and damping to be resolvable using all-optical methods, enabling the conclusion that the fabrication process does not affect the damping.

Controlling the influence of elastic eigenmodes on nanomagnet dynamics through pattern geometry

Science.gov (United States)

Berk, C.; Yahagi, Y.; Dhuey, S.; Cabrini, S.; Schmidt, H.

2017-03-01

The effect of the nanoscale array geometry on the interaction between optically generated surface acoustic waves (SAWs) and nanomagnet dynamics is investigated using Time-Resolved Magneto-Optical Kerr Effect Microscopy (TR-MOKE). It is demonstrated that altering the nanomagnet geometry from a periodic to a randomized aperiodic pattern effectively removes the magneto-elastic effect of SAWs on the magnetization dynamics. The efficiency of this method depends on the extent of any residual spatial correlations and is quantified by spatial Fourier analysis of the two structures. Randomization allows observation and extraction of intrinsic magnetic parameters such as spin wave frequencies and damping to be resolvable using all-optical methods, enabling the conclusion that the fabrication process does not affect the damping.

The use of microwave tissue fixation to demonstrate the in vivo phosphorylation of an acidic 80,000 molecular weight protein in the rat neocortex following treatment with soman

International Nuclear Information System (INIS)

Mobley, P.L.; Gonzalez, N.E.

1991-01-01

Studies were conducted to determine if soman, a cholinesterase inhibitor, could activate the protein kinase C system in the rat neocortex. Using microwave radiation for rapid tissue fixation, it was demonstrated that treatment with soman increased 32 P incorporation into an acidic 80,000 molecular weight, heat-stable protein in vivo. Based on relative molecular weight and isoelectric point this protein appears to be identical to a protein identified as a substrate for protein kinase C. Additionally, a protein of the same molecular weight and isoelectric point could be phosphorylated in tissue slices prepared from the neocortex by cholinergic dependent mechanisms. Also, treatment with soman decreased protein kinase C in the soluble fraction of this brain region; however, no corresponding increase was observed in the particulate fraction. These results suggest that soman can activate protein kinase C in vivo, and demonstrate the utility of using microwave tissue fixation to study protein phosphorylation events in vivo

The use of microwave tissue fixation to demonstrate the in vivo phosphorylation of an acidic 80,000 molecular weight protein in the rat neocortex following treatment with soman

Energy Technology Data Exchange (ETDEWEB)

Mobley, P.L.; Gonzalez, N.E. (Univ. of Texas Health Science Center, San Antonio (United States))

1991-01-01

Studies were conducted to determine if soman, a cholinesterase inhibitor, could activate the protein kinase C system in the rat neocortex. Using microwave radiation for rapid tissue fixation, it was demonstrated that treatment with soman increased {sup 32}P incorporation into an acidic 80,000 molecular weight, heat-stable protein in vivo. Based on relative molecular weight and isoelectric point this protein appears to be identical to a protein identified as a substrate for protein kinase C. Additionally, a protein of the same molecular weight and isoelectric point could be phosphorylated in tissue slices prepared from the neocortex by cholinergic dependent mechanisms. Also, treatment with soman decreased protein kinase C in the soluble fraction of this brain region; however, no corresponding increase was observed in the particulate fraction. These results suggest that soman can activate protein kinase C in vivo, and demonstrate the utility of using microwave tissue fixation to study protein phosphorylation events in vivo.

Surrogate Modeling for Geometry Optimization

DEFF Research Database (Denmark)

Rojas Larrazabal, Marielba de la Caridad; Abraham, Yonas; Holzwarth, Natalie

2009-01-01

A new approach for optimizing the nuclear geometry of an atomic system is described. Instead of the original expensive objective function (energy functional), a small number of simpler surrogates is used.......A new approach for optimizing the nuclear geometry of an atomic system is described. Instead of the original expensive objective function (energy functional), a small number of simpler surrogates is used....

Geometric control theory and sub-Riemannian geometry

CERN Document Server

Boscain, Ugo; Gauthier, Jean-Paul; Sarychev, Andrey; Sigalotti, Mario

2014-01-01

This volume presents recent advances in the interaction between Geometric Control Theory and sub-Riemannian geometry. On the one hand, Geometric Control Theory used the differential geometric and Lie algebraic language for studying controllability, motion planning, stabilizability and optimality for control systems. The geometric approach turned out to be fruitful in applications to robotics, vision modeling, mathematical physics etc. On the other hand, Riemannian geometry and its generalizations, such as  sub-Riemannian, Finslerian  geometry etc., have been actively adopting methods developed in the scope of geometric control. Application of these methods  has led to important results regarding geometry of sub-Riemannian spaces, regularity of sub-Riemannian distances, properties of the group  of diffeomorphisms of sub-Riemannian manifolds, local geometry and equivalence of distributions and sub-Riemannian structures, regularity of the Hausdorff volume.

Special metrics and group actions in geometry

CERN Document Server

Fino, Anna; Musso, Emilio; Podestà, Fabio; Vezzoni, Luigi

2017-01-01

The volume is a follow-up to the INdAM meeting “Special metrics and quaternionic geometry” held in Rome in November 2015. It offers a panoramic view of a selection of cutting-edge topics in differential geometry, including 4-manifolds, quaternionic and octonionic geometry, twistor spaces, harmonic maps, spinors, complex and conformal geometry, homogeneous spaces and nilmanifolds, special geometries in dimensions 5–8, gauge theory, symplectic and toric manifolds, exceptional holonomy and integrable systems. The workshop was held in honor of Simon Salamon, a leading international scholar at the forefront of academic research who has made significant contributions to all these subjects. The articles published here represent a compelling testimony to Salamon’s profound and longstanding impact on the mathematical community. Target readership includes graduate students and researchers working in Riemannian and complex geometry, Lie theory and mathematical physics.

Guide to Computational Geometry Processing

DEFF Research Database (Denmark)

Bærentzen, Jakob Andreas; Gravesen, Jens; Anton, François

be processed before it is useful. This Guide to Computational Geometry Processing reviews the algorithms for processing geometric data, with a practical focus on important techniques not covered by traditional courses on computer vision and computer graphics. This is balanced with an introduction...... to the theoretical and mathematical underpinnings of each technique, enabling the reader to not only implement a given method, but also to understand the ideas behind it, its limitations and its advantages. Topics and features: Presents an overview of the underlying mathematical theory, covering vector spaces......, metric space, affine spaces, differential geometry, and finite difference methods for derivatives and differential equations Reviews geometry representations, including polygonal meshes, splines, and subdivision surfaces Examines techniques for computing curvature from polygonal meshes Describes...

A Whirlwind Tour of Computational Geometry.

Science.gov (United States)

Graham, Ron; Yao, Frances

1990-01-01

Described is computational geometry which used concepts and results from classical geometry, topology, combinatorics, as well as standard algorithmic techniques such as sorting and searching, graph manipulations, and linear programing. Also included are special techniques and paradigms. (KR)

Imperfections of the North-Atlantic wind-driven ocean circulation: continental geometry and windstress shape

NARCIS (Netherlands)

Dijkstra, H.A.; Molemaker, M.J.

1998-01-01

Multiple equilibria of the wind-driven gyres have been found in idealized quasi- geostrophic and shallow water models.In this paper we demonstrate that multiple equilibria persist within a reduced gravity shallow water model under quite realis- tic continental geometry and windstress orcing for

Monte Carlo simulation of fully Markovian stochastic geometries

International Nuclear Information System (INIS)

Lepage, Thibaut; Delaby, Lucie; Malvagi, Fausto; Mazzolo, Alain

2010-01-01

The interest in resolving the equation of transport in stochastic media has continued to increase these last years. For binary stochastic media it is often assumed that the geometry is Markovian, which is never the case in usual environments. In the present paper, based on rigorous mathematical theorems, we construct fully two-dimensional Markovian stochastic geometries and we study their main properties. In particular, we determine a percolation threshold p c , equal to 0.586 ± 0.0015 for such geometries. Finally, Monte Carlo simulations are performed through these geometries and the results compared to homogeneous geometries. (author)

Tidal stresses and energy gaps in microstate geometries

Science.gov (United States)

Tyukov, Alexander; Walker, Robert; Warner, Nicholas P.

2018-02-01

We compute energy gaps and study infalling massive geodesic probes in the new families of scaling, microstate geometries that have been constructed recently and for which the holographic duals are known. We find that in the deepest geometries, which have the lowest energy gaps, the geodesic deviation shows that the stress reaches the Planck scale long before the probe reaches the cap of the geometry. Such probes must therefore undergo a stringy transition as they fall into microstate geometry. We discuss the scales associated with this transition and comment on the implications for scrambling in microstate geometries.

VIII International Meeting on Lorentzian Geometry

CERN Document Server

Flores, José; Palomo, Francisco; GeLoMa 2016; Lorentzian geometry and related topics

2017-01-01

This volume contains a collection of research papers and useful surveys by experts in the field which provide a representative picture of the current status of this fascinating area. Based on contributions from the VIII International Meeting on Lorentzian Geometry, held at the University of Málaga, Spain, this volume covers topics such as distinguished (maximal, trapped, null, spacelike, constant mean curvature, umbilical...) submanifolds, causal completion of spacetimes, stationary regions and horizons in spacetimes, solitons in semi-Riemannian manifolds, relation between Lorentzian and Finslerian geometries and the oscillator spacetime. In the last decades Lorentzian geometry has experienced a significant impulse, which has transformed it from just a mathematical tool for general relativity to a consolidated branch of differential geometry, interesting in and of itself. Nowadays, this field provides a framework where many different mathematical techniques arise with applications to multiple parts of mathem...

The Effects of Using Touch-Screen Devices on Students' Molecular Visualization and Representational Competence Skills

Science.gov (United States)

McCollum, Brett M.; Regier, Lisa; Leong, Jaque; Simpson, Sarah; Sterner, Shayne

2014-01-01

The impact of touch-screen technology on spatial cognitive skills as related to molecular geometries was assessed through 102 one-on-one interviews with undergraduate students. Participants were provided with either printed 2D ball-and-stick images of molecules or manipulable projections of 3D molecular structures on an iPad. Following a brief…

Transformational plane geometry

CERN Document Server

Umble, Ronald N

2014-01-01

Axioms of Euclidean Plane Geometry The Existence and Incidence Postulates The Distance and Ruler Postulates The Plane Separation Postulate The Protractor Postulate The Side-Angle-Side Postulate and the Euclidean Parallel Postulate Theorems of Euclidean Plane Geometry The Exterior Angle Theorem Triangle Congruence Theorems The Alternate Interior Angles Theorem and the Angle Sum Theorem Similar Triangles Introduction to Transformations, Isometries, and Similarities Transformations Isometries and SimilaritiesAppendix: Proof of Surjectivity Translations, Rotations, and Reflections Translations Rotations Reflections Appendix: Geometer's Sketchpad Commands Required by Exploratory Activities Compositions of Translations, Rotations, and Reflections The Three Points Theorem Rotations as Compositions of Two Reflections Translations as Compositions of Two Halfturns or Two Reflections The Angle Addition Theorem Glide Reflections Classification of Isometries The Fundamental Theorem and Congruence Classification of Isometr...

Multilevel geometry optimization

Science.gov (United States)

Rodgers, Jocelyn M.; Fast, Patton L.; Truhlar, Donald G.

2000-02-01

Geometry optimization has been carried out for three test molecules using six multilevel electronic structure methods, in particular Gaussian-2, Gaussian-3, multicoefficient G2, multicoefficient G3, and two multicoefficient correlation methods based on correlation-consistent basis sets. In the Gaussian-2 and Gaussian-3 methods, various levels are added and subtracted with unit coefficients, whereas the multicoefficient Gaussian-x methods involve noninteger parameters as coefficients. The multilevel optimizations drop the average error in the geometry (averaged over the 18 cases) by a factor of about two when compared to the single most expensive component of a given multilevel calculation, and in all 18 cases the accuracy of the atomization energy for the three test molecules improves; with an average improvement of 16.7 kcal/mol.

Fractal geometry mathematical foundations and applications

CERN Document Server

Falconer, Kenneth

2013-01-01

The seminal text on fractal geometry for students and researchers: extensively revised and updated with new material, notes and references that reflect recent directions. Interest in fractal geometry continues to grow rapidly, both as a subject that is fascinating in its own right and as a concept that is central to many areas of mathematics, science and scientific research. Since its initial publication in 1990 Fractal Geometry: Mathematical Foundations and Applications has become a seminal text on the mathematics of fractals.  The book introduces and develops the general theory and applica

MIFT: GIFT Combinatorial Geometry Input to VCS Code

Science.gov (United States)

1977-03-01

r-w w-^ H ^ß0318is CQ BRL °RCUMr REPORT NO. 1967 —-S: ... MIFT: GIFT COMBINATORIAL GEOMETRY INPUT TO VCS CODE Albert E...TITLE (and Subtitle) MIFT: GIFT Combinatorial Geometry Input to VCS Code S. TYPE OF REPORT & PERIOD COVERED FINAL 6. PERFORMING ORG. REPORT NUMBER...Vehicle Code System (VCS) called MORSE was modified to accept the GIFT combinatorial geometry package. GIFT , as opposed to the geometry package

Generalization of Asaoka method to linearly anisotropic scattering: benchmark data in cylindrical geometry

International Nuclear Information System (INIS)

Sanchez, Richard.

1975-11-01

The Integral Transform Method for the neutron transport equation has been developed in last years by Asaoka and others. The method uses Fourier transform techniques in solving isotropic one-dimensional transport problems in homogeneous media. The method has been extended to linearly anisotropic transport in one-dimensional homogeneous media. Series expansions were also obtained using Hembd techniques for the new anisotropic matrix elements in cylindrical geometry. Carlvik spatial-spherical harmonics method was generalized to solve the same problem. By applying a relation between the isotropic and anisotropic one-dimensional kernels, it was demonstrated that anisotropic matrix elements can be calculated by a linear combination of a few isotropic matrix elements. This means in practice that the anisotropic problem of order N with the N+2 isotropic matrix for the plane and spherical geometries, and N+1 isotropic matrix for cylindrical geometries can be solved. A method of solving linearly anisotropic one-dimensional transport problems in homogeneous media was defined by applying Mika and Stankiewicz observations: isotropic matrix elements were computed by Hembd series and anisotropic matrix elements then calculated from recursive relations. The method has been applied to albedo and critical problems in cylindrical geometries. Finally, a number of results were computed with 12-digit accuracy for use as benchmarks [fr

Learning 2-Dimensional and 3-Dimensional Geometry with Geogebra: Which Would Students Do Better?

Directory of Open Access Journals (Sweden)

Zaleha Ismail

2017-08-01

Full Text Available The purpose of this study is to examine the geometric thinking of young children who worked with GeoGebra to learn two-dimensional (2-D and three-dimensional (3-D geometry. GeoGebra is an open sourced dynamic mathematics software which is applicable for learning mathematics from primary school to secondary school and to higher education. Thirty pupils studying in second grade (Year 2 at a school located in Pontian, a district in one of the Malaysian state participated in the study. They attended GeoGebra sessions to construct and analyze dynamics of two-dimensional and three-dimensional geometry after learning these topics in the conventional setting. Pretest and posttest on two-dimensional and three-dimensional spatial ability based on Van Hiele level of geometric thinking were administered to the pupils. The comparison between pretest and posttest results demonstrate significant enhancement in visualization and informal deduction for both 2-D and 3-D geometry. Moreover from the intervention, the students benefit most in analyzing 3-D and visualizing 2-D geometry. Interestingly, skills and knowledge acquired through activities using GeoGebra in student-centered learning environment could be successfully transferred to paper and pencil test.

Physical meaning of the optical reference geometry

International Nuclear Information System (INIS)

Abramowicz, M.A.

1990-09-01

I show that contrary to a popular misconception the optical reference geometry, introduced a few years ago as a formally possible metric of a 3-space corresponding to a static spacetime, is quite satisfactory also from the physical point of view. The optical reference geometry has a clear physical meaning, as it may be constructed experimentally by measuring light round travel time between static observers. Distances and directions in the optical reference geometry are more strongly connected to experiment than distances and directions in the widely used directly projected metric (discussed e.g. in Landau and Lifshitz textbook. In addition, the optical reference geometry is more natural and convenient than the directly projected one in application to dynamics. In the optical geometry dynamical behaviour of matter is described by concepts and formulae identical to those well known in Newtonian dynamics on a given two dimensional (curved) surface. (author). 22 refs

Geometry, packing, and evolutionary paths to increased multicellular size

Science.gov (United States)

Jacobeen, Shane; Graba, Elyes C.; Brandys, Colin G.; Day, Thomas C.; Ratcliff, William C.; Yunker, Peter J.

2018-05-01

The evolutionary transition to multicellularity transformed life on earth, heralding the evolution of large, complex organisms. Recent experiments demonstrated that laboratory-evolved multicellular "snowflake yeast" readily overcome the physical barriers that limit cluster size by modifying cellular geometry [Jacobeen et al., Nat. Phys. 14, 286 (2018), 10.1038/s41567-017-0002-y]. However, it is unclear why this route to large size is observed, rather than an evolved increase in intercellular bond strength. Here, we use a geometric model of the snowflake yeast growth form to examine the geometric efficiency of increasing size by modifying geometry and bond strength. We find that changing geometry is a far more efficient route to large size than evolving increased intercellular adhesion. In fact, increasing cellular aspect ratio is on average ˜13 times more effective than increasing bond strength at increasing the number of cells in a cluster. Modifying other geometric parameters, such as the geometric arrangement of mother and daughter cells, also had larger effects on cluster size than increasing bond strength. Simulations reveal that as cells reproduce, internal stress in the cluster increases rapidly; thus, increasing bond strength provides diminishing returns in cluster size. Conversely, as cells become more elongated, cellular packing density within the cluster decreases, which substantially decreases the rate of internal stress accumulation. This suggests that geometrically imposed physical constraints may have been a key early selective force guiding the emergence of multicellular complexity.

Geometric Transformations in Engineering Geometry

Directory of Open Access Journals (Sweden)

I. F. Borovikov

2015-01-01

Full Text Available Recently, for business purposes, in view of current trends and world experience in training engineers, research and faculty staff there has been a need to transform traditional courses of descriptive geometry into the course of engineering geometry in which the geometrical transformations have to become its main section. On the basis of critical analysis the paper gives suggestions to improve a presentation technique of this section both in the classroom and in academic literature, extend an application scope of geometrical transformations to solve the position and metric tasks and simulation of surfaces, as well as to design complex engineering configurations, which meet a number of pre-specified conditions.The article offers to make a number of considerable amendments to the terms and definitions used in the existing courses of descriptive geometry. It draws some conclusions and makes the appropriate proposals on feasibility of coordination in teaching the movement transformation in the courses of analytical and descriptive geometry. This will provide interdisciplinary team teaching and allow students to be convinced that a combination of analytical and graphic ways to solve geometric tasks is useful and reasonable.The traditional sections of learning courses need to be added with a theory of projective and bi-rational transformations. In terms of application simplicity and convenience it is enough to consider the central transformations when solving the applied tasks. These transformations contain a beam of sub-invariant (low-invariant straight lines on which the invariant curve induces non-involution and involution projectivities. The expediency of nonlinear transformations application is shown in the article by a specific example of geometric modeling of the interfacing surface "spar-blade".Implementation of these suggestions will contribute to a real transformation of a traditional course of descriptive geometry to the engineering geometry

Transformasi Geometri Rotasi Berbantuan Software Geogebra

Directory of Open Access Journals (Sweden)

Muhamad Hanafi

2018-02-01

Full Text Available Penelitian  ini bertujuan untuk membantu visualisasi dan menemukan konsep pada Transformasi geometri Rotasi di titik Pusat  dengan menggunakan software GeoGebra. Penelitian ini mengulas tentang Koordinat Kartesius dan Polar, dan selanjutntya Transformasi geometri Rotasi di titik Pusat .

Algebra, Geometry and Mathematical Physics Conference

CERN Document Server

Paal, Eugen; Silvestrov, Sergei; Stolin, Alexander

2014-01-01

This book collects the proceedings of the Algebra, Geometry and Mathematical Physics Conference, held at the University of Haute Alsace, France, October 2011. Organized in the four areas of algebra, geometry, dynamical symmetries and conservation laws and mathematical physics and applications, the book covers deformation theory and quantization; Hom-algebras and n-ary algebraic structures; Hopf algebra, integrable systems and related math structures; jet theory and Weil bundles; Lie theory and applications; non-commutative and Lie algebra and more. The papers explore the interplay between research in contemporary mathematics and physics concerned with generalizations of the main structures of Lie theory aimed at quantization, and discrete and non-commutative extensions of differential calculus and geometry, non-associative structures, actions of groups and semi-groups, non-commutative dynamics, non-commutative geometry and applications in physics and beyond. The book benefits a broad audience of researchers a...

Homological mirror symmetry and tropical geometry

CERN Document Server

Catanese, Fabrizio; Kontsevich, Maxim; Pantev, Tony; Soibelman, Yan; Zharkov, Ilia

2014-01-01

The relationship between Tropical Geometry and Mirror Symmetry goes back to the work of Kontsevich and Y. Soibelman (2000), who applied methods of non-archimedean geometry (in particular, tropical curves) to Homological Mirror Symmetry. In combination with the subsequent work of Mikhalkin on the “tropical” approach to Gromov-Witten theory, and the work of Gross and Siebert, Tropical Geometry has now become a powerful tool. Homological Mirror Symmetry is the area of mathematics concentrated around several categorical equivalences connecting symplectic and holomorphic (or algebraic) geometry. The central ideas first appeared in the work of Maxim Kontsevich (1993). Roughly speaking, the subject can be approached in two ways: either one uses Lagrangian torus fibrations of Calabi-Yau manifolds (the so-called Strominger-Yau-Zaslow picture, further developed by Kontsevich and Soibelman) or one uses Lefschetz fibrations of symplectic manifolds (suggested by Kontsevich and further developed by Seidel). Tropical Ge...

Use of information technologies in teaching course "Analytical geometry" in higher schools on example of software "ANALYTICAL GEOMETRY"

OpenAIRE

V. B. Grigorieva

2009-01-01

In article are considered the methodical questions of using of computer technologies, for example, the software "Analytical geometry", in process of teaching course of analytical geometry in the higher school.

Variable geometry Darrieus wind machine

Science.gov (United States)

Pytlinski, J. T.; Serrano, D.

1983-08-01

A variable geometry Darrieus wind machine is proposed. The lower attachment of the blades to the rotor can move freely up and down the axle allowing the blades of change shape during rotation. Experimental data for a 17 m. diameter Darrieus rotor and a theoretical model for multiple streamtube performance prediction were used to develop a computer simulation program for studying parameters that affect the machine's performance. This new variable geometry concept is described and interrelated with multiple streamtube theory through aerodynamic parameters. The computer simulation study shows that governor behavior of a Darrieus turbine can not be attained by a standard turbine operating within normally occurring rotational velocity limits. A second generation variable geometry Darrieus wind turbine which uses a telescopic blade is proposed as a potential improvement on the studied concept.

Flux compactifications and generalized geometries

International Nuclear Information System (INIS)

Grana, Mariana

2006-01-01

Following the lectures given at CERN Winter School 2006, we present a pedagogical overview of flux compactifications and generalized geometries, concentrating on closed string fluxes in type II theories. We start by reviewing the supersymmetric flux configurations with maximally symmetric four-dimensional spaces. We then discuss the no-go theorems (and their evasion) for compactifications with fluxes. We analyse the resulting four-dimensional effective theories for Calabi-Yau and Calabi-Yau orientifold compactifications, concentrating on the flux-induced superpotentials. We discuss the generic mechanism of moduli stabilization and illustrate with two examples: the conifold in IIB and a T 6 /(Z 3 x Z 3 ) torus in IIA. We finish by studying the effective action and flux vacua for generalized geometries in the context of generalized complex geometry

Flux compactifications and generalized geometries

Energy Technology Data Exchange (ETDEWEB)

Grana, Mariana [Service de Physique Theorique, CEA/Saclay, 91191 Gif-sur-Yvette Cedex (France)

2006-11-07

Following the lectures given at CERN Winter School 2006, we present a pedagogical overview of flux compactifications and generalized geometries, concentrating on closed string fluxes in type II theories. We start by reviewing the supersymmetric flux configurations with maximally symmetric four-dimensional spaces. We then discuss the no-go theorems (and their evasion) for compactifications with fluxes. We analyse the resulting four-dimensional effective theories for Calabi-Yau and Calabi-Yau orientifold compactifications, concentrating on the flux-induced superpotentials. We discuss the generic mechanism of moduli stabilization and illustrate with two examples: the conifold in IIB and a T{sup 6} /(Z{sub 3} x Z{sub 3}) torus in IIA. We finish by studying the effective action and flux vacua for generalized geometries in the context of generalized complex geometry.

Curvature tensor copies in affine geometry

International Nuclear Information System (INIS)

Srivastava, P.P.

1981-01-01

The sets of space-time and spin-connections which give rise to the same curvature tensor are constructed. The corresponding geometries are compared. Results are illustrated by an explicit calculation and comment on the copies in Einstein-Cartan and Weyl-Cartan geometries. (Author) [pt

Poisson geometry from a Dirac perspective

Science.gov (United States)

Meinrenken, Eckhard

2018-03-01

We present proofs of classical results in Poisson geometry using techniques from Dirac geometry. This article is based on mini-courses at the Poisson summer school in Geneva, June 2016, and at the workshop Quantum Groups and Gravity at the University of Waterloo, April 2016.

Development of the geometry database for the CBM experiment

Science.gov (United States)

Akishina, E. P.; Alexandrov, E. I.; Alexandrov, I. N.; Filozova, I. A.; Friese, V.; Ivanov, V. V.

2018-01-01

The paper describes the current state of the Geometry Database (Geometry DB) for the CBM experiment. The main purpose of this database is to provide convenient tools for: (1) managing the geometry modules; (2) assembling various versions of the CBM setup as a combination of geometry modules and additional files. The CBM users of the Geometry DB may use both GUI (Graphical User Interface) and API (Application Programming Interface) tools for working with it.

SABRINA, Geometry Plot Program for MCNP

International Nuclear Information System (INIS)

SEIDL, Marcus

2003-01-01

1 - Description of program or function: SABRINA is an interactive, three-dimensional, geometry-modeling code system, primarily for use with CCC-200/MCNP. SABRINA's capabilities include creation, visualization, and verification of three-dimensional geometries specified by either surface- or body-base combinatorial geometry; display of particle tracks are calculated by MCNP; and volume fraction generation. 2 - Method of solution: Rendering is performed by ray tracing or an edge and intersection algorithm. Volume fraction calculations are made by ray tracing. 3 - Restrictions on the complexity of the problem: A graphics display with X Window capability is required

Differential geometry and topology of curves

CERN Document Server

Animov, Yu

2001-01-01

Differential geometry is an actively developing area of modern mathematics. This volume presents a classical approach to the general topics of the geometry of curves, including the theory of curves in n-dimensional Euclidean space. The author investigates problems for special classes of curves and gives the working method used to obtain the conditions for closed polygonal curves. The proof of the Bakel-Werner theorem in conditions of boundedness for curves with periodic curvature and torsion is also presented. This volume also highlights the contributions made by great geometers. past and present, to differential geometry and the topology of curves.

Geometry of surfaces a practical guide for mechanical engineers

CERN Document Server

Radzevich, Stephen P

2012-01-01

Presents an in-depth analysis of geometry of part surfaces and provides the tools for solving complex engineering problems Geometry of Surfaces: A Practical Guide for Mechanical Engineers is a comprehensive guide to applied geometry of surfaces with focus on practical applications in various areas of mechanical engineering. The book is divided into three parts on Part Surfaces, Geometry of Contact of Part Surfaces and Mapping of the Contacting Part Surfaces. Geometry of Surfaces: A Practical Guide for Mechanical Engineers combines differential geometry and gearing theory and presents new developments in the elementary theory of enveloping surfaces. Written by a leading expert of the field, this book also provides the reader with the tools for solving complex engineering problems in the field of mechanical engineering. Presents an in-depth analysis of geometry of part surfaces Provides tools for solving complex engineering problems in the field of mechanical engineering Combines differential geometry an...

Multilevel geometry optimization

Energy Technology Data Exchange (ETDEWEB)

Rodgers, Jocelyn M. [Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431 (United States); Fast, Patton L. [Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431 (United States); Truhlar, Donald G. [Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431 (United States)

2000-02-15

Geometry optimization has been carried out for three test molecules using six multilevel electronic structure methods, in particular Gaussian-2, Gaussian-3, multicoefficient G2, multicoefficient G3, and two multicoefficient correlation methods based on correlation-consistent basis sets. In the Gaussian-2 and Gaussian-3 methods, various levels are added and subtracted with unit coefficients, whereas the multicoefficient Gaussian-x methods involve noninteger parameters as coefficients. The multilevel optimizations drop the average error in the geometry (averaged over the 18 cases) by a factor of about two when compared to the single most expensive component of a given multilevel calculation, and in all 18 cases the accuracy of the atomization energy for the three test molecules improves; with an average improvement of 16.7 kcal/mol. (c) 2000 American Institute of Physics.

GEOMETRY – AN IMPORTANT MEANS OF EDUCATION IN THE CIVILISATION SCOPE

OpenAIRE

Liliana TOCARIU, PhD

2017-01-01

Geometry (from the Greek: γεωμετρία; geo = earth, metria = measure) is a genuine science, rooted in mathematics, which studies the plane and spatial forms of bodies from the objective or conceptual reality and the nature of the relationship that exists between them. Due to its complexity, geometry is divided into: Euclidian geometry, analytical geometry, descriptive geometry, projective geometry, kinematic geometry, surface and curve differential geometry, axiomatic geometry,...

An inversion formula for the exponential Radon transform in spatial domain with variable focal-length fan-beam collimation geometry

International Nuclear Information System (INIS)

Wen Junhai; Liang Zhengrong

2006-01-01

Inverting the exponential Radon transform has a potential use for SPECT (single photon emission computed tomography) imaging in cases where a uniform attenuation can be approximated, such as in brain and abdominal imaging. Tretiak and Metz derived in the frequency domain an explicit inversion formula for the exponential Radon transform in two dimensions for parallel-beam collimator geometry. Progress has been made to extend the inversion formula for fan-beam and varying focal-length fan-beam (VFF) collimator geometries. These previous fan-beam and VFF inversion formulas require a spatially variant filtering operation, which complicates the implementation and imposes a heavy computing burden. In this paper, we present an explicit inversion formula, in which a spatially invariant filter is involved. The formula is derived and implemented in the spatial domain for VFF geometry (where parallel-beam and fan-beam geometries are two special cases). Phantom simulations mimicking SPECT studies demonstrate its accuracy in reconstructing the phantom images and efficiency in computation for the considered collimator geometries

Acceleration techniques for the direct use of CAD-based geometry in fusion neutronics analysis

International Nuclear Information System (INIS)

Wilson, Paul P.H.; Tautges, Timothy J.; Kraftcheck, Jason A.; Smith, Brandon M.; Henderson, Douglass L.

2010-01-01

The Direct Accelerated Geometry Monte Carlo (DAGMC) software library offers a unique approach to performing neutronics analysis on CAD-based geometries of fusion systems. By employing a number of acceleration techniques, the ray-tracing operations that are fundamental to Monte Carlo radiation transport are implemented efficiently for direct use on the CAD-based solid model, eliminating the need to translate to the native Monte Carlo input language. By forming hierarchical trees of oriented bounding boxes, one for each facet that results from a high-fidelity tessellation of the model, the ray-tracing performance is adequate to permit detailed analysis of large complex systems. In addition to the reduction in human effort and improvement in quality assurance that is found in the translation approaches, the DAGMC approach also permits the analysis of geometries with higher order surfaces that cannot be represented by many native Monte Carlo radiation transport tools. The paper describes the various acceleration techniques and demonstrates the resulting capability in a real fusion neutronics analysis.

Towards Fast Tracking of the Keyhole Geometry

Science.gov (United States)

Brock, C.; Hohenstein, R.; Schmidt, M.

We describe a sensor principle permitting the fast online measurement of the position of the optical process emissions in deep penetration laser welding. Experiments show a strong correlation between the position of the vapour plume and the keyhole geometry, demonstrated here by varying the penetration depth of the weld. In order to achieve an absolute position measurement, the sensor was calibrated using a light source with well defined characteristics. The setup for the calibration measurements and the corresponding data evaluation methods are discussed. The precision of the calibration with a green LED is 6 μm in lateral and 55 μm in axial direction, for a working distance of 200 mm.

Random geometry and Yang-Mills theory

International Nuclear Information System (INIS)

Froehlich, J.

1981-01-01

The author states various problems and discusses a very few preliminary rigorous results in a branch of mathematics and mathematical physics which one might call random (or stochastic) geometry. Furthermore, he points out why random geometry is important in the quantization of Yang-Mills theory. (Auth.)

Quantification of variability in bedform geometry

NARCIS (Netherlands)

van der Mark, C.F.; Blom, Astrid; Hulscher, Suzanne J.M.H.

2008-01-01

We analyze the variability in bedform geometry in laboratory and field studies. Even under controlled steady flow conditions in laboratory flumes, bedforms are irregular in size, shape, and spacing, also in case of well-sorted sediment. Our purpose is to quantify the variability in bedform geometry.

Algebraic geometry and Bethe ansatz. Part I. The quotient ring for BAE

Science.gov (United States)

Jiang, Yunfeng; Zhang, Yang

2018-03-01

In this paper and upcoming ones, we initiate a systematic study of Bethe ansatz equations for integrable models by modern computational algebraic geometry. We show that algebraic geometry provides a natural mathematical language and powerful tools for understanding the structure of solution space of Bethe ansatz equations. In particular, we find novel efficient methods to count the number of solutions of Bethe ansatz equations based on Gröbner basis and quotient ring. We also develop analytical approach based on companion matrix to perform the sum of on-shell quantities over all physical solutions without solving Bethe ansatz equations explicitly. To demonstrate the power of our method, we revisit the completeness problem of Bethe ansatz of Heisenberg spin chain, and calculate the sum rules of OPE coefficients in planar N=4 super-Yang-Mills theory.

10th China-Japan Geometry Conference

CERN Document Server

Miyaoka, Reiko; Tang, Zizhou; Zhang, Weiping

2016-01-01

Since the year 2000, we have witnessed several outstanding results in geometry that have solved long-standing problems such as the Poincaré conjecture, the Yau–Tian–Donaldson conjecture, and the Willmore conjecture. There are still many important and challenging unsolved problems including, among others, the Strominger–Yau–Zaslow conjecture on mirror symmetry, the relative Yau–Tian–Donaldson conjecture in Kähler geometry, the Hopf conjecture, and the Yau conjecture on the first eigenvalue of an embedded minimal hypersurface of the sphere. For the younger generation to approach such problems and obtain the required techniques, it is of the utmost importance to provide them with up-to-date information from leading specialists. The geometry conference for the friendship of China and Japan has achieved this purpose during the past 10 years. Their talks deal with problems at the highest level, often accompanied with solutions and ideas, which extend across various fields in Riemannian geometry, sympl...

Introductory Molecular Orbital Theory: An Honors General Chemistry Computational Lab as Implemented Using Three-Dimensional Modeling Software

Science.gov (United States)

Ruddick, Kristie R.; Parrill, Abby L.; Petersen, Richard L.

2012-01-01

In this study, a computational molecular orbital theory experiment was implemented in a first-semester honors general chemistry course. Students used the GAMESS (General Atomic and Molecular Electronic Structure System) quantum mechanical software (as implemented in ChemBio3D) to optimize the geometry for various small molecules. Extended Huckel…

Modeling and simulations for molecular scale hydrodynamics of the moving contact line in immiscible two-phase flows

KAUST Repository

Qian, Tiezheng

2009-10-29

This paper starts with an introduction to the Onsager principle of minimum energy dissipation which governs the optimal paths of deviation and restoration to equilibrium. Then there is a review of the variational approach to moving contact line hydrodynamics. To demonstrate the validity of our continuum hydrodynamic model, numerical results from model calculations and molecular dynamics simulations are presented for immiscible Couette and Poiseuille flows past homogeneous solid surfaces, with remarkable overall agreement. Our continuum model is also used to study the contact line motion on surfaces patterned with stripes of different contact angles (i.e. surfaces of varying wettability). Continuum calculations predict the stick-slip motion for contact lines moving along these patterned surfaces, in quantitative agreement with molecular dynamics simulation results. This periodic motion is tunable through pattern period (geometry) and contrast in wetting property (chemistry). The consequence of stick-slip contact line motion on energy dissipation is discussed. © 2009 IOP Publishing Ltd.

Optimization of the geometry of the diphenylamine molecule by semiempirical quantum chemical methods

International Nuclear Information System (INIS)

Pankratov, A.N.; Mushtakova, S.P.; Gribov, L.A.

1986-01-01

Available data on experimental study of the geometry of the diphenylamine molecule (I) in solution and in the crystal are fragmentary and not always reliable. Previously, they did a conformational analysis of molecule I using the atom-atom potential method. In order to refine the geometric parameters found for molecule I, optimization of its geometry is provided in the paper using the CNDO/2, INDO, MINDO/3 methods with the use of programs for the BESM-6 computer which are part of the VIKING program set. The angles of rotation for the phenyl rings relative to the CNC plane, the bond angles C 2 N 7 C 8 and C 2 N 7 H 19 , and also the dihedral angle H 19 N 7 C 8 C 9 were subjected to optimization. For any set of values for the indicated parameters, the bond angle C 8 N 7 H 19 is determined unambiguously. The results of the calculations are evidence that the MINDO/3 method is not suitable for optimization of the geometry for molecules of the indicated series; in particular, it leads to much too high a value for the CNC angles (135.9 0 ). The CNDO/2 method reproduces well the real value of the CNC angle (124.1 0 ) and confirms the known pyrimidal character of the nitrogen atom, the sum of the bond angles of which proved to be equal to 353.6 0 . The calculation in the INDO approximation successfully gives the basic characteristics of the molecular geometry of (I); according to this approximation, the CNC angle is equal to 123.2 0 , the CNH angles are equal to 118.0 and 118.8 0 , the sum of the angles for the nitrogen atom is 360.0 0

WE-H-BRA-04: Biological Geometries for the Monte Carlo Simulation Toolkit TOPASNBio

International Nuclear Information System (INIS)

McNamara, A; Held, K; Paganetti, H; Schuemann, J; Perl, J; Piersimoni, P; Ramos-Mendez, J; Faddegon, B

2016-01-01

Purpose: New advances in radiation therapy are most likely to come from the complex interface of physics, chemistry and biology. Computational simulations offer a powerful tool for quantitatively investigating radiation interactions with biological tissue and can thus help bridge the gap between physics and biology. The aim of TOPAS-nBio is to provide a comprehensive tool to generate advanced radiobiology simulations. Methods: TOPAS wraps and extends the Geant4 Monte Carlo (MC) simulation toolkit. TOPAS-nBio is an extension to TOPAS which utilizes the physics processes in Geant4-DNA to model biological damage from very low energy secondary electrons. Specialized cell, organelle and molecular geometries were designed for the toolkit. Results: TOPAS-nBio gives the user the capability of simulating biological geometries, ranging from the micron-scale (e.g. cells and organelles) to complex nano-scale geometries (e.g. DNA and proteins). The user interacts with TOPAS-nBio through easy-to-use input parameter files. For example, in a simple cell simulation the user can specify the cell type and size as well as the type, number and size of included organelles. For more detailed nuclear simulations, the user can specify chromosome territories containing chromatin fiber loops, the later comprised of nucleosomes on a double helix. The chromatin fibers can be arranged in simple rigid geometries or within factual globules, mimicking realistic chromosome territories. TOPAS-nBio also provides users with the capability of reading protein data bank 3D structural files to simulate radiation damage to proteins or nucleic acids e.g. histones or RNA. TOPAS-nBio has been validated by comparing results to other track structure simulation software and published experimental measurements. Conclusion: TOPAS-nBio provides users with a comprehensive MC simulation tool for radiobiological simulations, giving users without advanced programming skills the ability to design and run complex

WE-H-BRA-04: Biological Geometries for the Monte Carlo Simulation Toolkit TOPASNBio

Energy Technology Data Exchange (ETDEWEB)

McNamara, A; Held, K; Paganetti, H; Schuemann, J [Massachusetts General Hospital & Harvard Med. School, Boston, MA (United States); Perl, J [Stanford Linear Accelerator Center, Menlo Park, CA (United States); Piersimoni, P; Ramos-Mendez, J; Faddegon, B [University of California, San Francisco, San Francisco, CA (United States)

2016-06-15

Purpose: New advances in radiation therapy are most likely to come from the complex interface of physics, chemistry and biology. Computational simulations offer a powerful tool for quantitatively investigating radiation interactions with biological tissue and can thus help bridge the gap between physics and biology. The aim of TOPAS-nBio is to provide a comprehensive tool to generate advanced radiobiology simulations. Methods: TOPAS wraps and extends the Geant4 Monte Carlo (MC) simulation toolkit. TOPAS-nBio is an extension to TOPAS which utilizes the physics processes in Geant4-DNA to model biological damage from very low energy secondary electrons. Specialized cell, organelle and molecular geometries were designed for the toolkit. Results: TOPAS-nBio gives the user the capability of simulating biological geometries, ranging from the micron-scale (e.g. cells and organelles) to complex nano-scale geometries (e.g. DNA and proteins). The user interacts with TOPAS-nBio through easy-to-use input parameter files. For example, in a simple cell simulation the user can specify the cell type and size as well as the type, number and size of included organelles. For more detailed nuclear simulations, the user can specify chromosome territories containing chromatin fiber loops, the later comprised of nucleosomes on a double helix. The chromatin fibers can be arranged in simple rigid geometries or within factual globules, mimicking realistic chromosome territories. TOPAS-nBio also provides users with the capability of reading protein data bank 3D structural files to simulate radiation damage to proteins or nucleic acids e.g. histones or RNA. TOPAS-nBio has been validated by comparing results to other track structure simulation software and published experimental measurements. Conclusion: TOPAS-nBio provides users with a comprehensive MC simulation tool for radiobiological simulations, giving users without advanced programming skills the ability to design and run complex

Introdução a modelagem molecular de fármacos no curso experimental de química farmacêutica

Directory of Open Access Journals (Sweden)

Carvalho Ivone

2003-01-01

Full Text Available Molecular Modeling is an important tool in drug design and it is very useful to predict biological activity from a library of compounds. A wide variety of computer programs and methods have been developed to visualize the tridimensional geometry and calculate physical properties of drugs. In this work, we describe a practical approach of molecular modeling as a powerful tool to study structure-activity relationships of drugs, including some antibacterials, hormones, cholinergic and adrenergic agents. At first, the students learn how to draw 3D structures and use them to perform conformational and molecular analysis. Thus, they compare drugs with similar pharmacological activity by superimposing one structure on the top of another and evaluate the geometry and physical properties.

Continuous all-optical deceleration of molecular beams and demonstration with Rb atoms

Science.gov (United States)

Long, Xueping; Jayich, Andrew; Campbell, Wesley

2017-04-01

Ultracold samples of molecules are desirable for a variety of applications, such as many-body physics, precision measurement and quantum information science. However, the pursuit of ultracold molecules has achieved limited success: spontaneous emission into many different dark states makes it hard to optically decelerate molecules to trappable speed. We propose to address this problem with a general optical deceleration technique that exploits a pump-dump pulse pair from a mode-locked laser. A molecular beam is first excited by a counter-propagating ``pump'' pulse. The molecular beam is then driven back to the initial ground state by a co-propagating ``dump'' pulse via stimulated emission. The delay between the pump and dump pulse is set to be shorter than the excited state lifetimes in order to limit decays to dark states. We report progress benchmarking this stimulated force by accelerating a cold sample of neutral Rb atoms.

Increasing insightful thinking in analytic geometry

NARCIS (Netherlands)

Timmer, Mark; Verhoef, Neeltje Cornelia

Elsewhere in this issue Ferdinand Verhulst described the discussion of the interaction of analysis and geometry in the 19th century. In modern times such discussions come up again and again. As of 2014, synthetic geometry will not be part of the Dutch 'vwo - mathematics B' programme anymore.

Development and application of CATIA-GDML geometry builder

International Nuclear Information System (INIS)

Belogurov, S; Chernogorov, A; Ovcharenko, E; Schetinin, V; Berchun, Yu; Malzacher, P

2014-01-01

Due to conceptual difference between geometry descriptions in Computer-Aided Design (CAD) systems and particle transport Monte Carlo (MC) codes direct conversion of detector geometry in either direction is not feasible. The paper presents an update on functionality and application practice of the CATIA-GDML geometry builder first introduced at CHEP2010. This set of CATIAv5 tools has been developed for building a MC optimized GEANT4/ROOT compatible geometry based on the existing CAD model. The model can be exported via Geometry Description Markup Language (GDML). The builder allows also import and visualization of GEANT4/ROOT geometries in CATIA. The structure of a GDML file, including replicated volumes, volume assemblies and variables, is mapped into a part specification tree. A dedicated file template, a wide range of primitives, tools for measurement and implicit calculation of parameters, different types of multiple volume instantiation, mirroring, positioning and quality check have been implemented. Several use cases are discussed.

Investigating Alkylsilane Monolayer Tribology at a Single-Asperity Contact with Molecular Dynamics Simulation.

Science.gov (United States)

Summers, Andrew Z; Iacovella, Christopher R; Cummings, Peter T; McCabe, Clare

2017-10-24

Chemisorbed monolayer films are known to possess favorable characteristics for nanoscale lubrication of micro- and nanoelectromechanical systems (MEMS/NEMS). Prior studies have shown that the friction observed for monolayer-coated surfaces features a strong dependence on the geometry of contact. Specifically, tip-like geometries have been shown to penetrate into monolayer films, inducing defects in the monolayer chains and leading to plowing mechanisms during shear, which result in higher coefficients of friction (COF) than those observed for planar geometries. In this work, we use molecular dynamics simulations to examine the tribology of model silica single-asperity contacts under shear with monolayer-coated substrates featuring various film densities. It is observed that lower monolayer densities lead to reduced COFs, in contrast to results for planar systems where COF is found to be nearly independent of monolayer density. This is attributed to a liquid-like response to shear, whereby fewer defects are imparted in monolayer chains from the asperity, and chains are easily displaced by the tip as a result of the higher free volume. This transition in the mechanism of molecular plowing suggests that liquid-like films should provide favorable lubrication at single-asperity contacts.

An assessment of the geometry effect of geosynthetics for base course reinforcements

Directory of Open Access Journals (Sweden)

Xiaoming Yang, Ph.D.

2012-09-01

Full Text Available Geosynthetic-reinforced base course is potentially a cost-effective solution for flexible pavement construction. With the recent advance in the mechanistic-empirical pavement design in the United States, there is a need to develop the next generation design method for geosynthetic-reinforced bases in flexible pavements. To develop such a design method requires an improved understanding about the mechanistic behavior, especially the in-plane elastic behavior, of geosynthetics. In this paper, the geometry effect of geosynthetics was discussed. The author first reviewed recent experimental and numerical studies. Analytical equations based on cellular material mechanics were presented for determining the in-plane elastic properties of geosynthetics. The analytical equations were used to evaluate a few geosynthetics with typical geometries. The results showed that, with the same polymeric material and typical product geometries, the geocell has a better confinement effect than geogrids, and the triaxial geogrid with a triangular aperture has a better confinement effect than the biaxial geogrid with a rectangular aperture. It was also demonstrated that the traditional uniaxial tensile modulus may be a poor indicator of the effectiveness of geosynthetics for base course reinforcements.

Molecularly Imprinted Microrods via Mesophase Polymerization.

Science.gov (United States)

Parisi, Ortensia Ilaria; Scrivano, Luca; Candamano, Sebastiano; Ruffo, Mariarosa; Vattimo, Anna Francesca; Spanedda, Maria Vittoria; Puoci, Francesco

2017-12-28

The aim of the present research work was the synthesis of molecularly imprinted polymers (MIPs) with a rod-like geometry via "mesophase polymerization". The ternary lyotropic system consisting of sodium dodecyl sulfate (SDS), water, and decanol was chosen to prepare a hexagonal mesophase to direct the morphology of the synthesized imprinted polymers using theophylline, methacrylic acid, and ethylene glycol dimethacrylate as a drug model template, a functional monomer, and a crosslinker, respectively. The obtained molecularly imprinted microrods (MIMs) were assessed by performing binding experiments and in vitro release studies, and the obtained results highlighted good selective recognition abilities and sustained release properties. In conclusion, the adopted synthetic strategy involving a lyotropic mesophase system allows for the preparation of effective MIPs characterized by a rod-like morphology.

Remarks on Hamiltonian structures in G2-geometry

International Nuclear Information System (INIS)

Cho, Hyunjoo; Salur, Sema; Todd, A. J.

2013-01-01

In this article, we treat G 2 -geometry as a special case of multisymplectic geometry and make a number of remarks regarding Hamiltonian multivector fields and Hamiltonian differential forms on manifolds with an integrable G 2 -structure; in particular, we discuss existence and make a number of identifications of the spaces of Hamiltonian structures associated to the two multisymplectic structures associated to an integrable G 2 -structure. Along the way, we prove some results in multisymplectic geometry that are generalizations of results from symplectic geometry

Crystallization features of normal alkanes in confined geometry.

Science.gov (United States)

Su, Yunlan; Liu, Guoming; Xie, Baoquan; Fu, Dongsheng; Wang, Dujin

2014-01-21

How polymers crystallize can greatly affect their thermal and mechanical properties, which influence the practical applications of these materials. Polymeric materials, such as block copolymers, graft polymers, and polymer blends, have complex molecular structures. Due to the multiple hierarchical structures and different size domains in polymer systems, confined hard environments for polymer crystallization exist widely in these materials. The confined geometry is closely related to both the phase metastability and lifetime of polymer. This affects the phase miscibility, microphase separation, and crystallization behaviors and determines both the performance of polymer materials and how easily these materials can be processed. Furthermore, the size effect of metastable states needs to be clarified in polymers. However, scientists find it difficult to propose a quantitative formula to describe the transition dynamics of metastable states in these complex systems. Normal alkanes [CnH2n+2, n-alkanes], especially linear saturated hydrocarbons, can provide a well-defined model system for studying the complex crystallization behaviors of polymer materials, surfactants, and lipids. Therefore, a deeper investigation of normal alkane phase behavior in confinement will help scientists to understand the crystalline phase transition and ultimate properties of many polymeric materials, especially polyolefins. In this Account, we provide an in-depth look at the research concerning the confined crystallization behavior of n-alkanes and binary mixtures in microcapsules by our laboratory and others. Since 2006, our group has developed a technique for synthesizing nearly monodispersed n-alkane containing microcapsules with controllable size and surface porous morphology. We applied an in situ polymerization method, using melamine-formaldehyde resin as shell material and nonionic surfactants as emulsifiers. The solid shell of microcapsules can provide a stable three-dimensional (3-D

Detection of electron magnetic circular dichroism signals under zone axial diffraction geometry

Energy Technology Data Exchange (ETDEWEB)

Song, Dongsheng [National Center for Electron Microscopy in Beijing, Key Laboratory of Advanced Materials (MOE) and The State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China); Rusz, Jan [Department of Physics and Astronomy, Uppsala University, Box 516, S-751 20 Uppsala (Sweden); Cai, Jianwang [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Zhu, Jing, E-mail: jzhu@mail.tsinghua.edu.cn [National Center for Electron Microscopy in Beijing, Key Laboratory of Advanced Materials (MOE) and The State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China)

2016-10-15

EMCD (electron magnetic circular dichroism) technique provides us a new opportunity to explore magnetic properties in the transmission electron microscope. However, specific diffraction geometry is the major limitation. Only the two-beam and three-beam case are demonstrated in the experiments until now. Here, we present the more general case of zone axial (ZA) diffraction geometry through which the EMCD signals can be detected even with the very strong sensitivity to dynamical diffraction conditions. Our detailed calculations and well-controlled diffraction conditions lead to experiments in agreement with theory. The effect of dynamical diffraction conditions on EMCD signals are discussed both in theory and experiments. Moreover, with the detailed analysis of dynamical diffraction effects, we experimentally obtain the separate EMCD signals for each crystallographic site in Y{sub 3}Fe{sub 5}O{sub 12}, which is also applicable for other materials and cannot be achieved by site-specific EMCD and XMCD technique directly. Our work extends application of more general diffraction geometries and will further promote the development of EMCD technique. - Highlights: • The zone axial (ZA) diffraction geometry is presented for EMCD technique. • The detailed calculations for EMCD signals under ZA case are conducted. • The EMCD signals are obtained under the ZA case in the experiments. • The effect of dynamical effect on EMCD signals under ZA case is discussed. • Site-specific EMCD signals of Fe in Y{sub 3}Fe{sub 5}O{sub 12} are obtained by specific ZA conditions.

Molecular Gastronomy Meets 3D Printing: Layered Construction via Reverse Spherification

DEFF Research Database (Denmark)

D'Angelo, Greta; Hansen, Hans Nørgaard; Hart, A. John

2016-01-01

studies on the deposition precision are required to optimize the process of creating a full 3D geometry. This study shows that 3D printing via reverse spherification can bridge the gap between culinary art and AM technology, and enable new capabilities for creation of dining experiences. This is a step...... into an alginate bath first as a two-dimensional (2D) pathway and then as three-dimensional (3D) geometry by layer-wise deposition. The 2D geometries are measured and compared to a nominal geometry, to elucidate how tool speed and extrusion rate influence form and dimensional accuracy. We demonstrate...

Classical geometry Euclidean, transformational, inversive, and projective

CERN Document Server

Leonard, I E; Liu, A C F; Tokarsky, G W

2014-01-01

Features the classical themes of geometry with plentiful applications in mathematics, education, engineering, and science Accessible and reader-friendly, Classical Geometry: Euclidean, Transformational, Inversive, and Projective introduces readers to a valuable discipline that is crucial to understanding bothspatial relationships and logical reasoning. Focusing on the development of geometric intuitionwhile avoiding the axiomatic method, a problem solving approach is encouraged throughout. The book is strategically divided into three sections: Part One focuses on Euclidean geometry, which p

MOCUM: A two-dimensional method of characteristics code based on constructive solid geometry and unstructured meshing for general geometries

International Nuclear Information System (INIS)

Yang Xue; Satvat, Nader

2012-01-01

Highlight: ► A two-dimensional numerical code based on the method of characteristics is developed. ► The complex arbitrary geometries are represented by constructive solid geometry and decomposed by unstructured meshing. ► Excellent agreement between Monte Carlo and the developed code is observed. ► High efficiency is achieved by parallel computing. - Abstract: A transport theory code MOCUM based on the method of characteristics as the flux solver with an advanced general geometry processor has been developed for two-dimensional rectangular and hexagonal lattice and full core neutronics modeling. In the code, the core structure is represented by the constructive solid geometry that uses regularized Boolean operations to build complex geometries from simple polygons. Arbitrary-precision arithmetic is also used in the process of building geometry objects to eliminate the round-off error from the commonly used double precision numbers. Then, the constructed core frame will be decomposed and refined into a Conforming Delaunay Triangulation to ensure the quality of the meshes. The code is fully parallelized using OpenMP and is verified and validated by various benchmarks representing rectangular, hexagonal, plate type and CANDU reactor geometries. Compared with Monte Carlo and deterministic reference solution, MOCUM results are highly accurate. The mentioned characteristics of the MOCUM make it a perfect tool for high fidelity full core calculation for current and GenIV reactor core designs. The detailed representation of reactor physics parameters can enhance the safety margins with acceptable confidence levels, which lead to more economically optimized designs.

Prediction of melt geometry in laser cutting

Energy Technology Data Exchange (ETDEWEB)

Tani, Giovanni; Tomesani, Luca; Campana, Giampaolo

2003-03-15

In this paper, an analytical model for the evaluation of the melt film geometry in laser cutting of steels is developed. Using as basis, a previous model for kerf geometry estimation developed by the authors, with both reactive and non-reactive process gases, the film thickness and velocity were determined as a function of the kerf depth in the cutting plate. Two criteria were then adopted to predict the quality of the laser cutting operation: the first is based on a minimum acceptable value of the ejection speed of the melt from the bottom of the kerf, the second on the occlusion of the kerf itself due to an excess of molten material in the boundary layer at the kerf width. These criteria determined a feasibility region in the domain of the process and material variables, such as cutting speed, assistant gas pressure, laser beam power and material characteristics. These factors may be successfully used to build a process-planning tool for parameters optimisation and setting, in order to achieve a satisfactory process quality. The model response is in excellent agreement with the feasibility regions reported from experimental data by various authors and demonstrates a relationship between the occurrence of dross adhesion and the two different mechanisms predicted for such a phenomenon were: unsatisfactory ejection speed of the melt film from the bottom of the kerf and occlusion of the kerf.

Electrodynamics and Spacetime Geometry: Foundations

Science.gov (United States)

Cabral, Francisco; Lobo, Francisco S. N.

2017-02-01

We explore the intimate connection between spacetime geometry and electrodynamics. This link is already implicit in the constitutive relations between the field strengths and excitations, which are an essential part of the axiomatic structure of electromagnetism, clearly formulated via integration theory and differential forms. We review the foundations of classical electromagnetism based on charge and magnetic flux conservation, the Lorentz force and the constitutive relations. These relations introduce the conformal part of the metric and allow the study of electrodynamics for specific spacetime geometries. At the foundational level, we discuss the possibility of generalizing the vacuum constitutive relations, by relaxing the fixed conditions of homogeneity and isotropy, and by assuming that the symmetry properties of the electro-vacuum follow the spacetime isometries. The implications of this extension are briefly discussed in the context of the intimate connection between electromagnetism and the geometry (and causal structure) of spacetime.

Dayside merging and cusp geometry

International Nuclear Information System (INIS)

Crooker, N.U.

1979-01-01

Geometrical considerations are presented to show that dayside magnetic merging when constrained to act only where the fields are antiparallel results in lines of merging that converge at the polar cusps. An important consequence of this geometry is that no accelerated flows are predicted across the dayside magnetopause. Acceleration owing to merging acts in opposition to the magnetosheath flow at the merging point and produces the variably directed, slower-than-magnetosheath flows observed in the entry layer. Another consequence of the merging geometry is that much of the time closed field lines constitute the subsolar region of the magnetopause. The manner in which the polar cap convection patterns predicted by the proposed geometry change as the interplanetary field is rotated through 360 0 provides a unifying description of how the observed single circular vortex and the crescent-shaped double vortex patterns mutually evolve under the influence of a single operating principle

Optimization of armour geometry and bonding techniques for tungsten-armoured high heat flux components

International Nuclear Information System (INIS)

Giniyatulin, R.N.; Komarov, V.L.; Kuzmin, E.G.; Makhankov, A.N.; Mazul, I.V.; Yablokov, N.A.; Zhuk, A.N.

2002-01-01

Joining of tungsten with copper-based cooling structure and armour geometry optimization are the major aspects in development of the tungsten-armoured plasma facing components (PFC). Fabrication techniques and high heat flux (HHF) tests of tungsten-armoured components have to reflect different PFC designs and acceptable manufacturing cost. The authors present the recent results of tungsten-armoured mock-ups development based on manufacturing and HHF tests. Two aspects were investigated--selection of armour geometry and examination of tungsten-copper bonding techniques. Brazing and casting tungsten-copper bonding techniques were used in small mock-ups. The mock-ups with armour tiles (20x5x10, 10x10x10, 20x20x10, 27x27x10) mm 3 in dimensions were tested by cyclic heat fluxes in the range of (5-20) MW/m 2 , the number of thermal cycles varied from hundreds to several thousands for each mock-up. The results of the tests show the applicability of different geometry and different bonding technique to corresponding heat loading. A medium-scale mock-up 0.6-m in length was manufactured and tested. HHF tests of the medium-scale mock-up have demonstrated the applicability of the applied bonding techniques and armour geometry for full-scale PFC's manufacturing

Electronic properties of single-molecule junction: Effect of the molecular distortion

International Nuclear Information System (INIS)

Gao, W.; Zhao, M.; Jiang, Q.

2009-01-01

For a model system consisting of a benzenedithio (BDT) molecule sandwiched between two Au plates, the electronic properties as a function of different BDT geometry are investigated using density functional theory. The distorted BDT structures are got through stretching the electrode distance. The corresponding electronic properties, including the spatial distribution of the frontier orbits, the gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital levels and density of states at the Fermi energy are determined. It reveals that the molecular distortion essentially determines electronic structures. The result should be beneficial to understand the stress-dependent or structure-dependent transport mechanism of electrons of the BDT junction.

Nanopore wall-liquid interaction under scope of molecular dynamics study: Review

Science.gov (United States)

Tsukanov, A. A.; Psakhie, S. G.

2017-12-01

The present review is devoted to the analysis of recent molecular dynamics based on the numerical studies of molecular aspects of solid-fluid interaction in nanoscale channels. Nanopore wall-liquid interaction plays the crucial role in such processes as gas separation, water desalination, liquids decontamination, hydrocarbons and water transport in nano-fractured geological formations. Molecular dynamics simulation is one of the most suitable tools to study molecular level effects occurred in such multicomponent systems. The nanopores are classified by their geometry to four groups: nanopore in nanosheet, nanotube-like pore, slit-shaped nanopore and soft-matter nanopore. The review is focused on the functionalized nanopores in boron nitride nanosheets as novel selective membranes and on the slit-shaped nanopores formed by minerals.

The use of many-body expansions and geometry optimizations in fragment-based methods.

Science.gov (United States)

Fedorov, Dmitri G; Asada, Naoya; Nakanishi, Isao; Kitaura, Kazuo

2014-09-16

many-body expansion in a formally two-body series, as exemplified in the development of the fragment molecular orbital (FMO) method. Fragment-based methods have been very successful in delivering the properties of fragments, as well as the fragment interactions, providing insights into complex chemical processes in large molecular systems. We briefly review geometry optimizations performed with fragment-based methods and present an efficient geometry optimization method based on the combination of FMO with molecular mechanics (MM), applied to the complex of a subunit of protein kinase 2 (CK2) with a ligand. FMO results are discussed in comparison with experimental and MM-optimized structures.

Digital and discrete geometry theory and algorithms

CERN Document Server

Chen, Li

2014-01-01

This book provides comprehensive coverage of the modern methods for geometric problems in the computing sciences. It also covers concurrent topics in data sciences including geometric processing, manifold learning, Google search, cloud data, and R-tree for wireless networks and BigData.The author investigates digital geometry and its related constructive methods in discrete geometry, offering detailed methods and algorithms. The book is divided into five sections: basic geometry; digital curves, surfaces and manifolds; discretely represented objects; geometric computation and processing; and a

Differential geometry in string models

International Nuclear Information System (INIS)

Alvarez, O.

1986-01-01

In this article the author reviews the differential geometric approach to the quantization of strings. A seminal paper demonstrates the connection between the trace anomaly and the critical dimension. The role played by the Faddeev-Popov ghosts has been instrumental in much of the subsequent work on the quantization of strings. This paper discusses the differential geometry of two dimensional surfaces and its importance in the quantization of strings. The path integral quantization approach to strings will be carefully analyzed to determine the correct effective measure for string theories. The choice of measure for the path integral is determined by differential geometric considerations. Once the measure is determined, the manifest diffeomorphism invariance of the theory will have to be broken by using the Faddeev-Popov ansatz. The gauge fixed theory is studied in detail with emphasis on the role of conformal and gravitational anomalies. In the analysis, the path integral formulation of the gauge fixed theory requires summing over all the distinct complex structures on the manifold

Enhancing Irreversible Electroporation by Manipulating Cellular Biophysics with a Molecular Adjuvant.

Science.gov (United States)

Ivey, Jill W; Latouche, Eduardo L; Richards, Megan L; Lesser, Glenn J; Debinski, Waldemar; Davalos, Rafael V; Verbridge, Scott S

2017-07-25

Pulsed electric fields applied to cells have been used as an invaluable research tool to enhance delivery of genes or other intracellular cargo, as well as for tumor treatment via electrochemotherapy or tissue ablation. These processes involve the buildup of charge across the cell membrane, with subsequent alteration of transmembrane potential that is a function of cell biophysics and geometry. For traditional electroporation parameters, larger cells experience a greater degree of membrane potential alteration. However, we have recently demonstrated that the nuclear/cytoplasm ratio (NCR), rather than cell size, is a key predictor of response for cells treated with high-frequency irreversible electroporation (IRE). In this study, we leverage a targeted molecular therapy, ephrinA1, known to markedly collapse the cytoplasm of cells expressing the EphA2 receptor, to investigate how biophysical cellular changes resulting from NCR manipulation affect the response to IRE at varying frequencies. We present evidence that the increase in the NCR mitigates the cell death response to conventional electroporation pulsed-electric fields (∼100 μs), consistent with the previously noted size dependence. However, this same molecular treatment enhanced the cell death response to high-frequency electric fields (∼1 μs). This finding demonstrates the importance of considering cellular biophysics and frequency-dependent effects in developing electroporation protocols, and our approach provides, to our knowledge, a novel and direct experimental methodology to quantify the relationship between cell morphology, pulse frequency, and electroporation response. Finally, this novel, to our knowledge, combinatorial approach may provide a paradigm to enhance in vivo tumor ablation through a molecular manipulation of cellular morphology before IRE application. Copyright © 2017 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Attitudes of High School Students towards Geometry

Directory of Open Access Journals (Sweden)

Esat Avcı

2014-12-01

Full Text Available In this research, attitudes of high school students towards geometry were investigated in terms of gender, grade, types of the field and school. Population of research includes students who were studying at high school in five distincs of Mersin in 2013-2014 academical year. Sample of research includes 935 students from twelve high schools. Attitude scale which was developed by Su-Özenir (2008 was used for data collection. For data analysis, mean, standart deviation, t test and ANOVA were used. A meaningful difference between students’ attitudes towards geometry and variance of gender and grade level wasn’t observed, on the other hand a meaningful difference according to field and school type is observed.Key Words:    Attitudes towards geometry, high school geometry lesson, attitude scale

Beam formation in molecular flow

International Nuclear Information System (INIS)

Gottwald, B.A.

1974-01-01

Comparison of experimental angular distribution data with theoretical models has show a considerable disagreement with the Clausing model (free molecular flow with diffuse reflexion). For a real system this idealized model has to be modified by taking into consideration possible perturbations of the Clausing flow chemical reactions, surface diffusion and deviations from diffuse reflexion. By comparison with the diffusion differential equation and Monte Carlo stimulations, it has been shown that the iteration of a system of appropriately modified Clausing integral equations is especially suited for solving this complex problem. Suitable characterized parameters for angular distribution data are the beam half-width upsilon 1/2 and the peaking factor chi defined according to Olander and Jones. The computer program in a first step calculates the real steady state of molecular flow. In a second step the computer program calculates the dependence of upsilon 1/2 and chi upon the parameters L/2R (orifice geometry) and m' (order of the surface reaction preceding the desorption from the inner wall of the cylindrical orifice). For the real steady state of molecular flow

Molecular diodes in optical rectennas

Science.gov (United States)

Duché, David; Palanchoke, Ujwol; Terracciano, Luigi; Dang, Florian-Xuan; Patrone, Lionel; Le Rouzo, Judikael; Balaban, Téodore Silviu; Alfonso, Claude; Charai, Ahmed; Margeat, Olivier; Ackermann, Jorg; Gourgon, Cécile; Simon, Jean-Jacques; Escoubas, Ludovic

2016-09-01

The photo conversion efficiencies of the 1st and 2nd generat ion photovoltaic solar cells are limited by the physical phenomena involved during the photo-conversion processes. An upper limit around 30% has been predicted for a monojunction silicon solar cell. In this work, we study 3rd generation solar cells named rectenna which could direct ly convert visible and infrared light into DC current. The rectenna technology is at odds with the actual photovoltaic technologies, since it is not based on the use of semi-conducting materials. We study a rectenna architecture consist ing of plasmonic nano-antennas associated with rectifying self assembled molecular diodes. We first opt imized the geometry of plasmonic nano-antennas using an FDTD method. The optimal antennas are then realized using a nano-imprint process and associated with self assembled molecular diodes in 11- ferrocenyl-undecanethiol. Finally, The I(V) characterist ics in darkness of the rectennas has been carried out using an STM. The molecular diodes exhibit averaged rect ification ratios of 5.

Path Toward a Unified Geometry for Radiation Transport

Science.gov (United States)

Lee, Kerry

to the creation and maintenance of toolkit specific simplistic geometry models. The work presented here builds on the Direct Accelerated Geometry Monte Carlo (DAGMC) toolkit developed for use with the Monte Carlo N-Particle (MCNP) transport code. The work-flow for doing radiation transport on CAD models using MCNP and FLUKA has been demonstrated and the results of analyses on realistic spacecraft/habitats will be presented. Future work is planned that will further automate this process and enable the use of multiple radiation transport codes on identical geometry models imported from CAD. This effort will enhance the modeling tools used by NASA to accurately evaluate the astronaut space radiation risk and accurately determine the protection provided by as-designed exploration mission vehicles and habitats.

Commutative and Non-commutative Parallelogram Geometry: an Experimental Approach

OpenAIRE

Bertram, Wolfgang

2013-01-01

By "parallelogram geometry" we mean the elementary, "commutative", geometry corresponding to vector addition, and by "trapezoid geometry" a certain "non-commutative deformation" of the former. This text presents an elementary approach via exercises using dynamical software (such as geogebra), hopefully accessible to a wide mathematical audience, from undergraduate students and high school teachers to researchers, proceeding in three steps: (1) experimental geometry, (2) algebra (linear algebr...

Ionic diffusion through confined geometries: from Langevin equations to partial differential equations

International Nuclear Information System (INIS)

Nadler, Boaz; Schuss, Zeev; Singer, Amit; Eisenberg, R S

2004-01-01

Ionic diffusion through and near small domains is of considerable importance in molecular biophysics in applications such as permeation through protein channels and diffusion near the charged active sites of macromolecules. The motion of the ions in these settings depends on the specific nanoscale geometry and charge distribution in and near the domain, so standard continuum type approaches have obvious limitations. The standard machinery of equilibrium statistical mechanics includes microscopic details, but is also not applicable, because these systems are usually not in equilibrium due to concentration gradients and to the presence of an external applied potential, which drive a non-vanishing stationary current through the system. We present a stochastic molecular model for the diffusive motion of interacting particles in an external field of force and a derivation of effective partial differential equations and their boundary conditions that describe the stationary non-equilibrium system. The interactions can include electrostatic, Lennard-Jones and other pairwise forces. The analysis yields a new type of Poisson-Nernst-Planck equations, that involves conditional and unconditional charge densities and potentials. The conditional charge densities are the non-equilibrium analogues of the well studied pair correlation functions of equilibrium statistical physics. Our proposed theory is an extension of equilibrium statistical mechanics of simple fluids to stationary non-equilibrium problems. The proposed system of equations differs from the standard Poisson-Nernst-Planck system in two important aspects. First, the force term depends on conditional densities and thus on the finite size of ions, and second, it contains the dielectric boundary force on a discrete ion near dielectric interfaces. Recently, various authors have shown that both of these terms are important for diffusion through confined geometries in the context of ion channels

A Study of Geometry Content Knowledge of Elementary Preservice Teachers

Directory of Open Access Journals (Sweden)

Fatma ASLAN-TUTAK

2015-06-01

Full Text Available The purpose of this research is to examine preservice elementary school teachers’ geometry learning as investigated by both qualitative and quantitative methods. For the qualitative investigation, narrative analysis and thematic analysis methods were used. The findings of narrative analysis indicated two main kinds of stories: as a learner and as a beginning teacher. The thematic analysis findings yield to three themes: history of learning geometry, perceptions about geometry, effective geometry instructional practices. The findings informed the quantitative investigation on geometry content knowledge for the case of quadrilaterals. During the second phase of the study, 102 participants who enrolled in the methods course completed pre and post test of teachers’ geometry content knowledge. Treatment group participants (n=54 received series of activities (geometry activities and student work analysis focusing on quadrilaterals, and control group participants (n=48 received traditional instruction. Repeated measures ANOVA results showed a significant change in treatment group participants’ geometry content knowledge. The mixed ANOVA results indicated a significant main effect of knowledge but no significant interaction between geometry content knowledge and grouping. Even though treatment group participants’ geometry content knowledge growth was significant, the difference between treatment group and control group participants’ growth in geometry content knowledge was not significant. This study informs mathematics teacher education in three important areas; limited knowledge of preservice teachers’ geometry content knowledge, integrating mathematics content and the context of teaching into methods course, and use of student work with preservice teachers.

A study of geometry content knowledge of elementary preservice teachers

Directory of Open Access Journals (Sweden)

Fatma Aslan Tutak

2015-06-01

Full Text Available The purpose of this research is to examine preservice elementary school teachers’ geometry learning as investigated by both qualitative and quantitative methods. For the qualitative investigation, narrative analysis and thematic analysis methods were used. The findings of narrative analysis indicated two main kinds of stories: as a learner and as a beginning teacher. The thematic analysis findings yield to three themes: history of learning geometry, perceptions about geometry, effective geometry instructional practices. The findings informed the quantitative investigation on geometry content knowledge for the case of quadrilaterals. During the second phase of the study, 102 participants who enrolled in the methods course completed pre and post test of teachers’ geometry content knowledge. Treatment group participants (n=54 received series of activities (geometry activities and student work analysis focusing on quadrilaterals, and control group participants (n=48 received traditional instruction. Repeated measures ANOVA results showed a significant change in treatment group participants’ geometry content knowledge. The mixed ANOVA results indicated a significant main effect of knowledge but no significant interaction between geometry content knowledge and grouping. Even though treatment group participants’ geometry content knowledge growth was significant, the difference between treatment group and control group participants’ growth in geometry content knowledge was not significant. This study informs mathematics teacher education in three important areas; limited knowledge of preservice teachers’ geometry content knowledge, integrating mathematics content and the context of teaching into methods course, and use of student work with preservice teachers.

Combinatorial geometry in the plane

CERN Document Server

Hadwiger, Hugo; Klee, Victor

2014-01-01

Geared toward advanced undergraduates familiar with analysis and college geometry, this concise book discusses theorems on topics restricted to the plane such as convexity, coverings, and graphs. In addition to helping students cultivate rigorous thought, the text encourages the development of mathematical intuition and clarifies the nature of mathematical research.The two-part treatment begins with specific topics including integral distances, covering problems, point set geometry and convexity, simple paradoxes involving point sets, and pure combinatorics, among other subjects. The second pa

Topology and geometry for physicists

CERN Document Server

Nash, Charles

1983-01-01

Differential geometry and topology are essential tools for many theoretical physicists, particularly in the study of condensed matter physics, gravity, and particle physics. Written by physicists for physics students, this text introduces geometrical and topological methods in theoretical physics and applied mathematics. It assumes no detailed background in topology or geometry, and it emphasizes physical motivations, enabling students to apply the techniques to their physics formulas and research. ""Thoroughly recommended"" by The Physics Bulletin, this volume's physics applications range fr

Non-commutative geometry inspired charged black holes

International Nuclear Information System (INIS)

Ansoldi, Stefano; Nicolini, Piero; Smailagic, Anais; Spallucci, Euro

2007-01-01

We find a new, non-commutative geometry inspired, solution of the coupled Einstein-Maxwell field equations describing a variety of charged, self-gravitating objects, including extremal and non-extremal black holes. The metric smoothly interpolates between de Sitter geometry, at short distance, and Reissner-Nordstrom geometry far away from the origin. Contrary to the ordinary Reissner-Nordstrom spacetime there is no curvature singularity in the origin neither 'naked' nor shielded by horizons. We investigate both Hawking process and pair creation in this new scenario

Euclidean geometry and its subgeometries

CERN Document Server

Specht, Edward John; Calkins, Keith G; Rhoads, Donald H

2015-01-01

In this monograph, the authors present a modern development of Euclidean geometry from independent axioms, using up-to-date language and providing detailed proofs. The axioms for incidence, betweenness, and plane separation are close to those of Hilbert. This is the only axiomatic treatment of Euclidean geometry that uses axioms not involving metric notions and that explores congruence and isometries by means of reflection mappings. The authors present thirteen axioms in sequence, proving as many theorems as possible at each stage and, in the process, building up subgeometries, most notably the Pasch and neutral geometries. Standard topics such as the congruence theorems for triangles, embedding the real numbers in a line, and coordinatization of the plane are included, as well as theorems of Pythagoras, Desargues, Pappas, Menelaus, and Ceva. The final chapter covers consistency and independence of axioms, as well as independence of definition properties. There are over 300 exercises; solutions to many of the...

Number theory III Diophantine geometry

CERN Document Server

1991-01-01

From the reviews of the first printing of this book, published as Volume 60 of the Encyclopaedia of Mathematical Sciences: "Between number theory and geometry there have been several stimulating influences, and this book records of these enterprises. This author, who has been at the centre of such research for many years, is one of the best guides a reader can hope for. The book is full of beautiful results, open questions, stimulating conjectures and suggestions where to look for future developments. This volume bears witness of the broad scope of knowledge of the author, and the influence of several people who have commented on the manuscript before publication ... Although in the series of number theory, this volume is on diophantine geometry, and the reader will notice that algebraic geometry is present in every chapter. ... The style of the book is clear. Ideas are well explained, and the author helps the reader to pass by several technicalities. Reading and rereading this book I noticed that the topics ...

Riemannian geometry and geometric analysis

CERN Document Server

Jost, Jürgen

2017-01-01

This established reference work continues to provide its readers with a gateway to some of the most interesting developments in contemporary geometry. It offers insight into a wide range of topics, including fundamental concepts of Riemannian geometry, such as geodesics, connections and curvature; the basic models and tools of geometric analysis, such as harmonic functions, forms, mappings, eigenvalues, the Dirac operator and the heat flow method; as well as the most important variational principles of theoretical physics, such as Yang-Mills, Ginzburg-Landau or the nonlinear sigma model of quantum field theory. The present volume connects all these topics in a systematic geometric framework. At the same time, it equips the reader with the working tools of the field and enables her or him to delve into geometric research.  The 7th edition has been systematically reorganized and updated. Almost no page has been left unchanged. It also includes new material, for instance on symplectic geometry, as well as the B...

High molecular weight FGF2 isoforms demonstrate canonical receptor-mediated activity and support human embryonic stem cell self-renewal

Directory of Open Access Journals (Sweden)

Denis Kole

2017-05-01

Full Text Available Basic fibroblast growth factor (FGF2 is a highly pleiotropic member of a large family of growth factors with a broad range of activities, including mitogenesis and angiogenesis (Ornitz et al., 1996; Zhang et al., 2006, and it is known to be essential for maintenance of balance between survival, proliferation, and self-renewal in human pluripotent stem cells (Eiselleova et al., 2009; Zoumaro-Djayoon et al., 2011. A single FGF2 transcript can be translated into five FGF2 protein isoforms, an 18 kDa low molecular weight (LMW isoform and four larger high molecular weight (HMW isoforms (Arese et al., 1999; Arnaud et al., 1999. As they are not generally secreted, high molecular weight (HMW FGF2 isoforms have predominantly been investigated intracellularly; only a very limited number of studies have investigated their activity as extracellular factors. Here we report over-expression, isolation, and biological activity of all recombinant human FGF2 isoforms. We show that HMW FGF2 isoforms can support self-renewal of human embryonic stem cells (hESCs in vitro. Exogenous supplementation with HMW FGF2 isoforms also activates the canonical FGFR/MAPK pathway and induces mitogenic activity in a manner similar to that of the 18 kDa FGF2 isoform. Though all HMW isoforms, when supplemented exogenously, are able to recapitulate LMW FGF2 activity to some degree, it appears that certain isoforms tend to do so more poorly, demonstrating a lesser functional response by several measures. A better understanding of isoform-specific FGF2 effects will lead to a better understanding of developmental and pathological FGF2 signaling.

Pulsatile fluidic pump demonstration and predictive model application

International Nuclear Information System (INIS)

Morgan, J.G.; Holland, W.D.

1986-04-01

Pulsatile fluidic pumps were developed as a remotely controlled method of transferring or mixing feed solutions. A test in the Integrated Equipment Test facility demonstrated the performance of a critically safe geometry pump suitable for use in a 0.1-ton/d heavy metal (HM) fuel reprocessing plant. A predictive model was developed to calculate output flows under a wide range of external system conditions. Predictive and experimental flow rates are compared for both submerged and unsubmerged fluidic pump cases

The Advanced Limiter Test-I (ALT-I) variable-geometry pump limiter module

International Nuclear Information System (INIS)

Pontau, A.E.; Malinowski, M.E.; Ver Berkmoes, A.A.; Guthrie, S.E.; Watson, R.D.; Goebel, D.M.; Campbell, G.A.

1984-01-01

The ALT-I variable geometry module has been designed to address many of the issues not previously settled by earlier experiments. The goal is to study the basic processes involved in pump limiter operation as well as demonstrate its utility and effect on the plasma. The flexibility and extensive instrumentation of ALT-I will offer a unique opportunity to parameterize operation and facilitate the engineering design of future pump limiters. (orig.)

Cosmological evolution in a two-brane warped geometry model

Directory of Open Access Journals (Sweden)

Sumit Kumar

2015-07-01

Full Text Available We study an effective 4-dimensional scalar–tensor field theory, originated from an underlying brane–bulk warped geometry, to explore the scenario of inflation. It is shown that the inflaton potential naturally emerges from the radion energy–momentum tensor which in turn results in an inflationary model of the Universe on the visible brane that is consistent with the recent results from the Planck's experiment. The dynamics of modulus stabilization from the inflaton rolling condition is demonstrated. The implications of our results in the context of recent BICEP2 results are also discussed.

Effect of geometry on concentration polarization in realistic heterogeneous permselective systems

Science.gov (United States)

Green, Yoav; Shloush, Shahar; Yossifon, Gilad

2014-04-01

This study extends previous analytical solutions of concentration polarization occurring solely in the depleted region, to the more realistic geometry consisting of a three-dimensional (3D) heterogeneous ion-permselective medium connecting two opposite microchambers (i.e., a three-layer system). Under the local electroneutrality approximation, the separation of variable methods is used to derive an analytical solution of the electrodiffusive problem for the two opposing asymmetric microchambers. The assumption of an ideal permselective medium allows for the analytic calculation of the 3D concentration and electric potential distributions as well as a current-voltage relation. It is shown that any asymmetry in the microchamber geometries will result in current rectification. Moreover, it is demonstrated that for non-negligible microchamber resistances, the conductance does not exhibit the expected saturation at low concentrations but instead shows a continuous decrease. The results are intended to facilitate a more direct comparison between theory and experiments, as now the voltage drop is across a realistic 3D and three-layer system.

Security enhancement of hand geometry scanners using optical blood flow detection

Science.gov (United States)

Crihalmeanu, Musat C.; Jerabek, Mark A.; Meehan, Kathleen

2004-08-01

In today's security conscious society the efficiency of biometric systems has an increasing tendency to replace the classic but less effective keys and passwords. Hand geometry readers are popular biometrics used for acces control and time and attendance applications. One of their weaknesses is vulnerability to spoofing using fake hands (latex, play-doh or dead-hands). The object of this paper is to design a feature to be added to the hand geometry scanner in order to detect vitality in the hand, reducing the possibilities for spoofing. This paper demonstrates how the hand reader was successfully spoofed and shows the implementation of the vitality detection feature through an inexpensive but efficient electronic design. The method used for detection is photo-plethysmography. The Reflectance Sensor built is of original conception. After amplifying, filtering and processing the sensor's signal, a message is shown via an LCD display, concerning the liveness of the hand and the pulse rate.

rhf and dft study of the molecular properties of the malaria drug

African Journals Online (AJOL)

USER

The molecular geometries of the common malaria drug Proguanil in gas phase, water and Ethanol have been studied using ab- initio Quantum Chemical calculations at the Restricted Hartree-Fock ... In this research article; we provide a ..... through Emeritus Professor scheme (Grant ... “Synthesis and biological properties of.

Graphical debugging of combinational geometry

International Nuclear Information System (INIS)

Burns, T.J.; Smith, M.S.

1992-01-01

A graphical debugger for combinatorial geometry being developed at Oak Ridge National Laboratory is described. The prototype debugger consists of two parts: a FORTRAN-based ''view'' generator and a Microsoft Windows application for displaying the geometry. Options and features of both modules are discussed. Examples illustrating the various options available are presented. The potential for utilizing the images produced using the debugger as a visualization tool for the output of the radiation transport codes is discussed as is the future direction of the development

Introduction to topology and geometry

CERN Document Server

Stahl, Saul

2014-01-01

An easily accessible introduction to over three centuries of innovations in geometry Praise for the First Edition ". . . a welcome alternative to compartmentalized treatments bound to the old thinking. This clearly written, well-illustrated book supplies sufficient background to be self-contained." -CHOICE This fully revised new edition offers the most comprehensive coverage of modern geometry currently available at an introductory level. The book strikes a welcome balance between academic rigor and accessibility, providing a complete and cohesive picture of the science with an unparallele

A mathematical tapestry demonstrating the beautiful unity of mathematics

CERN Document Server

Hilton, Peter; Donmoyer, Sylvie

2010-01-01

This easy-to-read 2010 book demonstrates how a simple geometric idea reveals fascinating connections and results in number theory, the mathematics of polyhedra, combinatorial geometry, and group theory. Using a systematic paper-folding procedure it is possible to construct a regular polygon with any number of sides. This remarkable algorithm has led to interesting proofs of certain results in number theory, has been used to answer combinatorial questions involving partitions of space, and has enabled the authors to obtain the formula for the volume of a regular tetrahedron in around three steps, using nothing more complicated than basic arithmetic and the most elementary plane geometry. All of these ideas, and more, reveal the beauty of mathematics and the interconnectedness of its various branches. Detailed instructions, including clear illustrations, enable the reader to gain hands-on experience constructing these models and to discover for themselves the patterns and relationships they unearth.

Description of SSG Geometry - phase 1

DEFF Research Database (Denmark)

Margheritini, Lucia; Kofoed, Jens Peter

The purpose of the study is to define the optimized geometry for the SSG in Svaheia, Norway and to provide the responsible for the turbines with useful information to their work.......The purpose of the study is to define the optimized geometry for the SSG in Svaheia, Norway and to provide the responsible for the turbines with useful information to their work....

Fractal geometry of high temperature superconductors

International Nuclear Information System (INIS)

Mosolov, A.B.

1989-01-01

Microstructural geometry of superconducting structural composites of Ag-Yba 2 Cu 3 O x system with a volumetric shave of silver from 0 to 60% is investigated by light and electron microscopy methods. It is ascertained that the structure of cermets investigated is characterized by fractal geometry which is sufficient for describing the electrical and mechanical properties of these materials

Demonstrating the feasibility of monitoring the molecular-level structures of moving polymer/silane interfaces during silane diffusion using SFG.

Science.gov (United States)

Chen, Chunyan; Wang, Jie; Loch, Cheryl L; Ahn, Dongchan; Chen, Zhan

2004-02-04

In this paper, the feasibility of monitoring molecular structures at a moving polymer/liquid interface by sum frequency generation (SFG) vibrational spectroscopy has been demonstrated. N-(2-Aminoethyl)-3-aminopropyltrimethoxysilane (AATM, NH2(CH2)2NH(CH2)3Si(OCH3)3) has been brought into contact with a deuterated poly(methyl methacrylate) (d-PMMA) film, and the interfacial silane structure has been monitored using SFG. Upon initial contact, the SFG spectra can be detected, but as time progresses, the spectral intensity changes and finally disappears. Additional experiments indicate that these silane molecules can diffuse into the polymer film and the detected SFG signals are actually from the moving polymer/silane interface. Our results show that the molecular order of the polymer/silane interface exists during the entire diffusion process and is lost when the silane molecules traverse through the thickness of the d-PMMA film. The loss of the SFG signal is due to the formation of a new disordered substrate/silane interface, which contributes no detectable SFG signal. The kinetics of the diffusion of the silane into the polymer have been deduced from the time-dependent SFG signals detected from the AATM molecules as they diffuse through polymer films of different thickness.

Visualization of geometry and tally data using MCNP and Justine

International Nuclear Information System (INIS)

Cox, L.J.; Favorite, J.A.

1999-01-01

The Monte Carlo N-Particle (MCNP) transport code is a general-purpose code that can be used for neutron, photon, electron, or coupled neutron/photon/electron transport, including the capability to calculate eigenvalues for neutron-multiplying systems. The code treats an arbitrary three-dimensional configuration of materials in geometric cells bounded by first- and second-degree surfaces and fourth-degree elliptical tori. Justine is the graphical user interface and problem setup tool for the Los Alamos Radiation Modeling Interactive Environment (LARAMIE). Its purpose is to serve as a convenient and very general interface for setting up physics calculations and linking together the disparate radiation transport codes under a single front-end. Currently, the LARAMIE system includes MCNP and the deterministic transport code suit DANTSYS (ONEDANT, TWODANT, and THREEDANT, for one-, two-, and three-dimensional geometries, respectively). Justine is currently available through the Radiation Safety Information Computational Center to members of the criticality safety community for evaluation and use. The authors will demonstrate the capabilities of both codes for visualization of geometries and results from a variety of criticality problems

Vectorising the detector geometry to optimize particle transport

CERN Document Server

Apostolakis, John; Carminati, Federico; Gheata, Andrei; Wenzel, Sandro

2014-01-01

Among the components contributing to particle transport, geometry navigation is an important consumer of CPU cycles. The tasks performed to get answers to "basic" queries such as locating a point within a geometry hierarchy or computing accurately the distance to the next boundary can become very computing intensive for complex detector setups. So far, the existing geometry algorithms employ mainly scalar optimisation strategies (voxelization, caching) to reduce their CPU consumption. In this paper, we would like to take a different approach and investigate how geometry navigation can benefit from the vector instruction set extensions that are one of the primary source of performance enhancements on current and future hardware. While on paper, this form of microparallelism promises increasing performance opportunities, applying this technology to the highly hierarchical and multiply branched geometry code is a difficult challenge. We refer to the current work done to vectorise an important part of the critica...

Students’ Errors in Geometry Viewed from Spatial Intelligence

Science.gov (United States)

Riastuti, N.; Mardiyana, M.; Pramudya, I.

2017-09-01

Geometry is one of the difficult materials because students must have ability to visualize, describe images, draw shapes, and know the kind of shapes. This study aim is to describe student error based on Newmans’ Error Analysis in solving geometry problems viewed from spatial intelligence. This research uses descriptive qualitative method by using purposive sampling technique. The datas in this research are the result of geometri material test and interview by the 8th graders of Junior High School in Indonesia. The results of this study show that in each category of spatial intelligence has a different type of error in solving the problem on the material geometry. Errors are mostly made by students with low spatial intelligence because they have deficiencies in visual abilities. Analysis of student error viewed from spatial intelligence is expected to help students do reflection in solving the problem of geometry.

Molecularly Imprinted Microrods via Mesophase Polymerization

Directory of Open Access Journals (Sweden)

Ortensia Ilaria Parisi

2017-12-01

Full Text Available The aim of the present research work was the synthesis of molecularly imprinted polymers (MIPs with a rod-like geometry via “mesophase polymerization”. The ternary lyotropic system consisting of sodium dodecyl sulfate (SDS, water, and decanol was chosen to prepare a hexagonal mesophase to direct the morphology of the synthesized imprinted polymers using theophylline, methacrylic acid, and ethylene glycol dimethacrylate as a drug model template, a functional monomer, and a crosslinker, respectively. The obtained molecularly imprinted microrods (MIMs were assessed by performing binding experiments and in vitro release studies, and the obtained results highlighted good selective recognition abilities and sustained release properties. In conclusion, the adopted synthetic strategy involving a lyotropic mesophase system allows for the preparation of effective MIPs characterized by a rod-like morphology.

Quantum dynamics of crystals of molecular magnets inside microwave resonators

Energy Technology Data Exchange (ETDEWEB)

Amigo, R.; Tejada, J.; Chudnovsky, E.M.; Hernandez, J.M.; Garcia-Santiago, A. E-mail: antonio@ubxlab.comtoni@ubxlab.com

2004-05-01

It is shown that crystals of molecular nanomagnets exhibit enhanced magnetic relaxation when placed inside a resonant cavity. Strong dependence of the magnetization curve on the geometry of the cavity has been observed, providing evidence of the coherent microwave radiation by the crystals. These observations open the possibility of building a nanomagnetic microwave laser pumped by the magnetic field.

Quantum dynamics of crystals of molecular magnets inside microwave resonators

International Nuclear Information System (INIS)

Amigo, R.; Tejada, J.; Chudnovsky, E.M.; Hernandez, J.M.; Garcia-Santiago, A.

2004-01-01

It is shown that crystals of molecular nanomagnets exhibit enhanced magnetic relaxation when placed inside a resonant cavity. Strong dependence of the magnetization curve on the geometry of the cavity has been observed, providing evidence of the coherent microwave radiation by the crystals. These observations open the possibility of building a nanomagnetic microwave laser pumped by the magnetic field

Non-euclidean geometry

CERN Document Server

Coxeter, HSM

1965-01-01

This textbook introduces non-Euclidean geometry, and the third edition adds a new chapter, including a description of the two families of 'mid-lines' between two given lines and an elementary derivation of the basic formulae of spherical trigonometry and hyperbolic trigonometry, and other new material.

Multiple-view, Multiple-selection Visualization of Simulation Geometry in CMS

International Nuclear Information System (INIS)

Bauerdick, L A T; Eulisse, G; Jones, C; McCauley, T; Osborne, I; Kovalskyi, D; Mrak Tadel, A; Tadel, M; Yagil, A

2012-01-01

Fireworks, the event-display program of CMS, was extended with an advanced geometry visualization package. ROOT's TGeo geometry is used as internal representation, shared among several geometry views. Each view is represented by a GUI list-tree widget, implemented as a flat vector to allow for fast searching, selection, and filtering by material type, node name, and shape type. Display of logical and physical volumes is supported. Color, transparency, and visibility flags can be modified for each node or for a selection of nodes. Further operations, like opening of a new view or changing of the root node, can be performed via a context menu. Node selection and graphical properties determined by the list-tree view can be visualized in any 3D graphics view of Fireworks. As each 3D view can display any number of geometry views, a user is free to combine different geometry-view selections within the same 3D view. Node-selection by proximity to a given point is possible. A visual clipping box can be set for each geometry view to limit geometry drawing into a specified region. Visualization of geometric overlaps, as detected by TGeo, is also supported. The geometry visualization package is used for detailed inspection and display of simulation geometry with or without the event data. It also serves as a tool for geometry debugging and inspection, facilitating development of geometries for CMS detector upgrades and for SLHC.

Density functional theory, comparative vibrational spectroscopic studies, highest occupied molecular orbital and lowest unoccupied molecular orbital analysis of Linezolid

Science.gov (United States)

Rajalakshmi, K.; Gunasekaran, S.; Kumaresan, S.

2015-06-01

The Fourier transform infrared spectra and Fourier transform Raman spectra of Linezolid have been recorded in the regions 4,000-400 and 4,000-100 cm-1, respectively. Utilizing the observed Fourier transform infrared spectra and Fourier transform Raman spectra data, a complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out. The optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, have been calculated by density functional theory with 6-31G(d,p), 6-311G(d,p) and M06-2X/6-31G(d,p) levels. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. A detailed interpretation of the infrared and Raman spectra of Linezolid is reported. Mulliken's net charges have also been calculated. Ultraviolet-visible spectrum of the title molecule has also been calculated using time-dependent density functional method. Besides, molecular electrostatic potential, highest occupied molecular orbital and lowest unoccupied molecular orbital analysis and several thermodynamic properties have been performed by the density functional theoretical method.

High performance inkjet-printed metal oxide thin film transistors via addition of insulating polymer with proper molecular weight

Science.gov (United States)

Sun, Dawei; Chen, Cihai; Zhang, Jun; Wu, Xiaomin; Chen, Huipeng; Guo, Tailiang

2018-01-01

Fabrication of metal oxide thin film transistor (MOTFT) arrays using the inkjet printing process has caused tremendous interest for low-cost and large-area flexible electronic devices. However, the inkjet-printed MOTFT arrays usually exhibited a non-uniform geometry due to the coffee ring effect, which restricted their commercial application. Therefore, in this work, a strategy is reported to control the geometry and enhance device performance of inkjet-printed MOTFT arrays by the addition of an insulating polymer to the precursor solution prior to film deposition. Moreover, the impact of the polymer molecular weight (MW) on the geometry, chemical constitution, crystallization, and MOTFT properties of inkjet-printed metal oxide depositions was investigated. The results demonstrated that with an increase of MW of polystyrene (PS) from 2000 to 200 000, the coffee ring was gradually faded and the coffee ring effect was completely eliminated when MW reached 200 000, which is associated with the enhanced viscosity with the insulating polymer, providing a high resistance to the outward capillary flow, which facilitated the depinning of the contact line, leading to the elimination of the coffee ring. More importantly, the carrier mobility increased significantly from 4.2 cm2 V-1 s-1 up to 13.7 cm2 V-1 s-1 as PS MW increased from 2000 to 200 000, which was about 3 times that of the pristine In2O3 TFTs. Grazing incidence X-ray diffraction and X-ray photoelectron spectroscopy results indicated that PS doping of In2O3 films not only frustrated crystallization but also altered chemical constitution by enhancing the formation of the M-O structure, both of which facilitated the carrier transport. These results demonstrated that the simple polymer additive process provides a promising method that can efficiently control the geometry of MO arrays during inkjet printing and maximize the device performance of MOTFT arrays, which showed great potential for the application in next

Using photoelectron diffraction to determine complex molecular adsorption structures

International Nuclear Information System (INIS)

Woodruff, D P

2010-01-01

Backscattering photoelectron diffraction, particularly in the energy-scan mode, is now an established technique for determining in a quantitative fashion the local structure of adsorbates on surfaces, and has been used successfully for ∼100 adsorbate phases. The elemental and chemical-state specificity afforded by the characteristic core level photoelectron binding energies means that it has particular advantages for molecular adsorbates, as the local geometry of inequivalent atoms in the molecule can be determined in a largely independent fashion. On the other hand, polyatomic molecules present a general problem for all methods of surface structure determination in that a mismatch of intramolecular distances with interatomic distances on the substrate surface means that the atoms in the adsorbed molecule are generally in low-symmetry sites. The quantities measured experimentally then represent an incoherent sum of the properties of each structural domain that is inequivalent with respect to the substrate point group symmetry. This typically leads to greater ambiguity or precision in the structural solutions. The basic principles of the method are described and illustrated with a simple example involving molecule/substrate bonding through only one constituent atom (TiO 2 -(110)/H 2 O). This example demonstrates the importance of obtaining quantitative local structural information. Further examples illustrate both the successes and the problems of this approach when applied to somewhat more complex molecular adsorbates.

Geometry, topology, and string theory

Energy Technology Data Exchange (ETDEWEB)

Varadarajan, Uday [Univ. of California, Berkeley, CA (United States)

2003-01-01

A variety of scenarios are considered which shed light upon the uses and limitations of classical geometric and topological notions in string theory. The primary focus is on situations in which D-brane or string probes of a given classical space-time see the geometry quite differently than one might naively expect. In particular, situations in which extra dimensions, non-commutative geometries as well as other non-local structures emerge are explored in detail. Further, a preliminary exploration of such issues in Lorentzian space-times with non-trivial causal structures within string theory is initiated.

Stochastic geometry and its applications

CERN Document Server

Chiu, Sung Nok; Kendall, Wilfrid S; Mecke, Joseph

2013-01-01

An extensive update to a classic text Stochastic geometry and spatial statistics play a fundamental role in many modern branches of physics, materials sciences, engineering, biology and environmental sciences. They offer successful models for the description of random two- and three-dimensional micro and macro structures and statistical methods for their analysis. The previous edition of this book has served as the key reference in its field for over 18 years and is regarded as the best treatment of the subject of stochastic geometry, both as a subject with vital a

Spatial geometry and special relativity

DEFF Research Database (Denmark)

Kneubil, Fabiana Botelho

2016-01-01

In this work, it is shown the interplay of relative and absolute entities, which are present in both spatial geometry and special relativity. In order to strengthen the understanding of special relativity, we discuss firstly an instance of geometry and the existence of both frame......-dependent and frame-independent entities. We depart from a subject well known by students, which is the three-dimensional geometric space in order to compare, afterwards, with the treatment of four-dimensional space in the special relativity. The differences and similarities between these two subjects are also...

Geometry, topology, and string theory

International Nuclear Information System (INIS)

Varadarajan, Uday

2003-01-01

A variety of scenarios are considered which shed light upon the uses and limitations of classical geometric and topological notions in string theory. The primary focus is on situations in which D-brane or string probes of a given classical space-time see the geometry quite differently than one might naively expect. In particular, situations in which extra dimensions, non-commutative geometries as well as other non-local structures emerge are explored in detail. Further, a preliminary exploration of such issues in Lorentzian space-times with non-trivial causal structures within string theory is initiated

Simultaneous calibration phantom commission and geometry calibration in cone beam CT

Science.gov (United States)

Xu, Yuan; Yang, Shuai; Ma, Jianhui; Li, Bin; Wu, Shuyu; Qi, Hongliang; Zhou, Linghong

2017-09-01

Geometry calibration is a vital step for describing the geometry of a cone beam computed tomography (CBCT) system and is a prerequisite for CBCT reconstruction. In current methods, calibration phantom commission and geometry calibration are divided into two independent tasks. Small errors in ball-bearing (BB) positioning in the phantom-making step will severely degrade the quality of phantom calibration. To solve this problem, we propose an integrated method to simultaneously realize geometry phantom commission and geometry calibration. Instead of assuming the accuracy of the geometry phantom, the integrated method considers BB centers in the phantom as an optimized parameter in the workflow. Specifically, an evaluation phantom and the corresponding evaluation contrast index are used to evaluate geometry artifacts for optimizing the BB coordinates in the geometry phantom. After utilizing particle swarm optimization, the CBCT geometry and BB coordinates in the geometry phantom are calibrated accurately and are then directly used for the next geometry calibration task in other CBCT systems. To evaluate the proposed method, both qualitative and quantitative studies were performed on simulated and realistic CBCT data. The spatial resolution of reconstructed images using dental CBCT can reach up to 15 line pair cm-1. The proposed method is also superior to the Wiesent method in experiments. This paper shows that the proposed method is attractive for simultaneous and accurate geometry phantom commission and geometry calibration.

Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer

DEFF Research Database (Denmark)

Solov'yov, Ilia A.; Korol, Andrei V.; Solov'yov, Andrey V.

-up of input files, controls the simulations, and supports the subsequent visualization and analysis of the results obtained. The book subsequently provides a systematic description of the capabilities of this universal and powerful software package within the framework of computational molecular science...... of molecular and random walk dynamics. The package allows the use of a broad variety of interatomic potentials and can, e.g., be configured to select any subset of a molecular system as rigid fragments, whenever a significant reduction in the number of dynamical degrees of freedom is required for computational...... practicalities. MBN Studio enables users to easily construct initial geometries for the molecular, liquid, crystalline, gaseous and hybrid systems that serve as input for the subsequent simulations of their physical and chemical properties using MBN Explorer. Despite its universality, the computational...

Unification of Electromagnetism and Gravitation in the Framework of General Geometry

OpenAIRE

Shahverdiyev, Shervgi

2005-01-01

A new geometry, called General geometry, is constructed. It is proven that its the most simplest special case is geometry underlying Electromagnetism. Another special case is Riemannian geometry. Action for electromagnetic field and Maxwell equations are derived from curvature function of geometry underlying Electromagnetism. It is shown that equation of motion for a particle interacting with electromagnetic field coincides exactly with equation for geodesics of geometry underlying Electromag...

Accurate reaction-diffusion operator splitting on tetrahedral meshes for parallel stochastic molecular simulations

Energy Technology Data Exchange (ETDEWEB)

Hepburn, I.; De Schutter, E., E-mail: erik@oist.jp [Computational Neuroscience Unit, Okinawa Institute of Science and Technology Graduate University, Onna, Okinawa 904 0495 (Japan); Theoretical Neurobiology & Neuroengineering, University of Antwerp, Antwerp 2610 (Belgium); Chen, W. [Computational Neuroscience Unit, Okinawa Institute of Science and Technology Graduate University, Onna, Okinawa 904 0495 (Japan)

2016-08-07

Spatial stochastic molecular simulations in biology are limited by the intense computation required to track molecules in space either in a discrete time or discrete space framework, which has led to the development of parallel methods that can take advantage of the power of modern supercomputers in recent years. We systematically test suggested components of stochastic reaction-diffusion operator splitting in the literature and discuss their effects on accuracy. We introduce an operator splitting implementation for irregular meshes that enhances accuracy with minimal performance cost. We test a range of models in small-scale MPI simulations from simple diffusion models to realistic biological models and find that multi-dimensional geometry partitioning is an important consideration for optimum performance. We demonstrate performance gains of 1-3 orders of magnitude in the parallel implementation, with peak performance strongly dependent on model specification.

Gravity is Geometry.

Science.gov (United States)

MacKeown, P. K.

1984-01-01

Clarifies two concepts of gravity--those of a fictitious force and those of how space and time may have geometry. Reviews the position of Newton's theory of gravity in the context of special relativity and considers why gravity (as distinct from electromagnetics) lends itself to Einstein's revolutionary interpretation. (JN)

Anomalous ortho-para conversion of solid hydrogen in constrained geometries

International Nuclear Information System (INIS)

Rall, M.; Brison, J.P.; Sullivan, N.S.

1991-01-01

Using cw NMR techniques, we have measured the ortho-para conversion of solid hydrogen constrained to the interior of the molecular cages of zeolite. The conversion observed in the constrained geometry is very different from that of bulk solid hydrogen. Two distinct conversion rates were observed for short and long times. An apparently bimolecular conversion rate of 0.43% h -1 (one-fourth of the bulk value) dominates during the first 500 h, and the rate then increases to 2.2% h -1 . The initial slow rate is explained in terms of a reduced number of nearest neighbors and possible wall effects, and the fast rate is attributed to the formation of small ortho-H 2 Rclusters at later times. Surface effects due to magnetic impurities do not appear to determine the conversion rate in the samples studied

Considering Variable Road Geometry in Adaptive Vehicle Speed Control

Directory of Open Access Journals (Sweden)

Xinping Yan

2013-01-01

Full Text Available Adaptive vehicle speed control is critical for developing Advanced Driver Assistance Systems (ADAS. Vehicle speed control considering variable road geometry has become a hotspot in ADAS research. In this paper, first, an exploration of intrinsic relationship between vehicle operation and road geometry is made. Secondly, a collaborative vehicle coupling model, a road geometry model, and an AVSC, which can respond to variable road geometry in advance, are developed. Then, based on H∞ control method and the minimum energy principle, a performance index is specified by a cost function for the proposed AVSC, which can explicitly consider variable road geometry in its optimization process. The proposed AVSC is designed by the Hamilton-Jacobi Inequality (HJI. Finally, simulations are carried out by combining the vehicle model with the road geometry model, in an aim of minimizing the performance index of the AVSC. Analyses of the simulation results indicate that the proposed AVSC can automatically and effectively regulate speed according to variable road geometry. It is believed that the proposed AVSC can be used to improve the economy, comfort, and safety effects of current ADAS.

A Gyrovector Space Approach to Hyperbolic Geometry

CERN Document Server

Ungar, Abraham

2009-01-01

The mere mention of hyperbolic geometry is enough to strike fear in the heart of the undergraduate mathematics and physics student. Some regard themselves as excluded from the profound insights of hyperbolic geometry so that this enormous portion of human achievement is a closed door to them. The mission of this book is to open that door by making the hyperbolic geometry of Bolyai and Lobachevsky, as well as the special relativity theory of Einstein that it regulates, accessible to a wider audience in terms of novel analogies that the modern and unknown share with the classical and familiar. T

Computational commutative and non-commutative algebraic geometry

CERN Document Server

Cojocaru, S; Ufnarovski, V

2005-01-01

This publication gives a good insight in the interplay between commutative and non-commutative algebraic geometry. The theoretical and computational aspects are the central theme in this study. The topic is looked at from different perspectives in over 20 lecture reports. It emphasizes the current trends in commutative and non-commutative algebraic geometry and algebra. The contributors to this publication present the most recent and state-of-the-art progresses which reflect the topic discussed in this publication. Both researchers and graduate students will find this book a good source of information on commutative and non-commutative algebraic geometry.

Fleet size estimation for spreading operation considering road geometry, weather and traffic

Directory of Open Access Journals (Sweden)

Steven I-Jy Chien

2014-02-01

Full Text Available Extreme weather conditions(i.e. snow storm in winter time have caused significant travel disruptions and increased delay and traffic accidents. Snow plowing and salt spreading are the most common counter-measures for making our roads safer for motorists. To assist highway maintenance authorities with better planning and allocation of winter maintenance resources, this study introduces an analytical model to estimate the required number of trucks for spreading operation subjective to pre-specified service time constraints considering road geometry, weather and traffic. The complexity of the research problem lies in dealing with heterogeneous road geometry of road sections, truck capacities, spreading patterns, and traffic speeds under different weather conditions and time periods of an event. The proposed model is applied to two maintenance yards with seven road sections in New Jersey (USA, which demonstrates itself fairly practical to be implemented, considering diverse operational conditions.

Supersymmetric geometries of IIA supergravity III

International Nuclear Information System (INIS)

Gran, Ulf; Papadopoulos, George; Schultz, Christian von

2016-01-01

We find that (massive) IIA backgrounds that admit a G 2 ⋉ℝ 8 invariant Killing spinor must exhibit a null Killing vector field which leaves the Killing spinor invariant and that the rotation of the Killing vector field satisfies a certain g 2 instanton condition. This result together with those in http://dx.doi.org/10.1007/JHEP05(2014)024 and http://dx.doi.org/10.1007/JHEP12(2015)113 complete the classification of geometries of all (massive) IIA backgrounds that preserve one supersymmetry. We also explore the geometry of a class of backgrounds which admit a G 2 ⋉ℝ 8 invariant Killing spinor and where in addition an appropriate 1-form bilinear vanishes. In all cases, we express the fluxes of the theory in terms of the geometry.

Guided discovery learning in geometry learning

Science.gov (United States)

Khasanah, V. N.; Usodo, B.; Subanti, S.

2018-03-01

Geometry is a part of the mathematics that must be learned in school. The purpose of this research was to determine the effect of Guided Discovery Learning (GDL) toward geometry learning achievement. This research had conducted at junior high school in Sukoharjo on academic years 2016/2017. Data collection was done based on student’s work test and documentation. Hypothesis testing used two ways analysis of variance (ANOVA) with unequal cells. The results of this research that GDL gave positive effect towards mathematics learning achievement. GDL gave better mathematics learning achievement than direct learning. There was no difference of mathematics learning achievement between male and female. There was no an interaction between sex differences and learning models toward student’s mathematics learning achievement. GDL can be used to improve students’ mathematics learning achievement in geometry.

Geometry of time-spaces non-commutative algebraic geometry, applied to quantum theory

CERN Document Server

Landau, Olav Arnfinn

2011-01-01

This is a monograph about non-commutative algebraic geometry, and its application to physics. The main mathematical inputs are the non-commutative deformation theory, moduli theory of representations of associative algebras, a new non-commutative theory o

Simulate-HEX - The multi-group diffusion equation in hexagonal-z geometry

International Nuclear Information System (INIS)

Lindahl, S. O.

2013-01-01

The multigroup diffusion equation is solved for the hexagonal-z geometry by dividing each hexagon into 6 triangles. In each triangle, the Fourier solution of the wave equation is approximated by 8 plane waves to describe the intra-nodal flux accurately. In the end an efficient Finite Difference like equation is obtained. The coefficients of this equation depend on the flux solution itself and they are updated once per power/void iteration. A numerical example demonstrates the high accuracy of the method. (authors)

Computational geometry for reactor applications

International Nuclear Information System (INIS)

Brown, F.B.; Bischoff, F.G.

1988-01-01

Monte Carlo codes for simulating particle transport involve three basic computational sections: a geometry package for locating particles and computing distances to regional boundaries, a physics package for analyzing interactions between particles and problem materials, and an editing package for determining event statistics and overall results. This paper describes the computational geometry methods in RACER, a vectorized Monte Carlo code used for reactor physics analysis, so that comparisons may be made with techniques used in other codes. The principal applications for RACER are eigenvalue calculations and power distributions associated with reactor core physics analysis. Successive batches of neutrons are run until convergence and acceptable confidence intervals are obtained, with typical problems involving >10 6 histories. As such, the development of computational geometry methods has emphasized two basic needs: a flexible but compact geometric representation that permits accurate modeling of reactor core details and efficient geometric computation to permit very large numbers of histories to be run. The current geometric capabilities meet these needs effectively, supporting a variety of very large and demanding applications

Aspects of differential geometry II

CERN Document Server

Gilkey, Peter

2015-01-01

Differential Geometry is a wide field. We have chosen to concentrate upon certain aspects that are appropriate for an introduction to the subject; we have not attempted an encyclopedic treatment. Book II deals with more advanced material than Book I and is aimed at the graduate level. Chapter 4 deals with additional topics in Riemannian geometry. Properties of real analytic curves given by a single ODE and of surfaces given by a pair of ODEs are studied, and the volume of geodesic balls is treated. An introduction to both holomorphic and Kähler geometry is given. In Chapter 5, the basic properties of de Rham cohomology are discussed, the Hodge Decomposition Theorem, Poincaré duality, and the Künneth formula are proved, and a brief introduction to the theory of characteristic classes is given. In Chapter 6, Lie groups and Lie algebras are dealt with. The exponential map, the classical groups, and geodesics in the context of a bi-invariant metric are discussed. The de Rham cohomology of compact Lie groups an...

Geometry and Hamiltonian mechanics on discrete spaces

International Nuclear Information System (INIS)

Talasila, V; Clemente-Gallardo, J; Schaft, A J van der

2004-01-01

Numerical simulation is often crucial for analysing the behaviour of many complex systems which do not admit analytic solutions. To this end, one either converts a 'smooth' model into a discrete (in space and time) model, or models systems directly at a discrete level. The goal of this paper is to provide a discrete analogue of differential geometry, and to define on these discrete models a formal discrete Hamiltonian structure-in doing so we try to bring together various fundamental concepts from numerical analysis, differential geometry, algebraic geometry, simplicial homology and classical Hamiltonian mechanics. For example, the concept of a twisted derivation is borrowed from algebraic geometry for developing a discrete calculus. The theory is applied to a nonlinear pendulum and we compare the dynamics obtained through a discrete modelling approach with the dynamics obtained via the usual discretization procedures. Also an example of an energy-conserving algorithm on a simple harmonic oscillator is presented, and its effect on the Poisson structure is discussed

Methods of algebraic geometry in control theory

CERN Document Server

Falb, Peter

1999-01-01

"Control theory represents an attempt to codify, in mathematical terms, the principles and techniques used in the analysis and design of control systems. Algebraic geometry may, in an elementary way, be viewed as the study of the structure and properties of the solutions of systems of algebraic equations. The aim of this book is to provide access to the methods of algebraic geometry for engineers and applied scientists through the motivated context of control theory" .* The development which culminated with this volume began over twenty-five years ago with a series of lectures at the control group of the Lund Institute of Technology in Sweden. I have sought throughout to strive for clarity, often using constructive methods and giving several proofs of a particular result as well as many examples. The first volume dealt with the simplest control systems (i.e., single input, single output linear time-invariant systems) and with the simplest algebraic geometry (i.e., affine algebraic geometry). While this is qui...

Rudiments of algebraic geometry

CERN Document Server

Jenner, WE

2017-01-01

Aimed at advanced undergraduate students of mathematics, this concise text covers the basics of algebraic geometry. Topics include affine spaces, projective spaces, rational curves, algebraic sets with group structure, more. 1963 edition.

On the influence of microphone array geometry on HRTF-based Sound Source Localization

DEFF Research Database (Denmark)

Farmani, Mojtaba; Pedersen, Michael Syskind; Tan, Zheng-Hua

2015-01-01

The direction dependence of Head Related Transfer Functions (HRTFs) forms the basis for HRTF-based Sound Source Localization (SSL) algorithms. In this paper, we show how spectral similarities of the HRTFs of different directions in the horizontal plane influence performance of HRTF-based SSL...... algorithms; the more similar the HRTFs of different angles to the HRTF of the target angle, the worse the performance. However, we also show how the microphone array geometry can assist in differentiating between the HRTFs of the different angles, thereby improving performance of HRTF-based SSL algorithms....... Furthermore, to demonstrate the analysis results, we show the impact of HRTFs similarities and microphone array geometry on an exemplary HRTF-based SSL algorithm, called MLSSL. This algorithm is well-suited for this purpose as it allows to estimate the Direction-of-Arrival (DoA) of the target sound using any...

Comparison theorems in Riemannian geometry

CERN Document Server

Cheeger, Jeff

2008-01-01

The central theme of this book is the interaction between the curvature of a complete Riemannian manifold and its topology and global geometry. The first five chapters are preparatory in nature. They begin with a very concise introduction to Riemannian geometry, followed by an exposition of Toponogov's theorem-the first such treatment in a book in English. Next comes a detailed presentation of homogeneous spaces in which the main goal is to find formulas for their curvature. A quick chapter of Morse theory is followed by one on the injectivity radius. Chapters 6-9 deal with many of the most re

Lectures on Algebraic Geometry I

CERN Document Server

Harder, Gunter

2012-01-01

This book and the following second volume is an introduction into modern algebraic geometry. In the first volume the methods of homological algebra, theory of sheaves, and sheaf cohomology are developed. These methods are indispensable for modern algebraic geometry, but they are also fundamental for other branches of mathematics and of great interest in their own. In the last chapter of volume I these concepts are applied to the theory of compact Riemann surfaces. In this chapter the author makes clear how influential the ideas of Abel, Riemann and Jacobi were and that many of the modern metho

Modern differential geometry for physicists

CERN Document Server

Isham, C J

1989-01-01

These notes are the content of an introductory course on modern, coordinate-free differential geometry which is taken by the first-year theoretical physics PhD students, or by students attending the one-year MSc course "Fundamental Fields and Forces" at Imperial College. The book is concerned entirely with mathematics proper, although the emphasis and detailed topics have been chosen with an eye to the way in which differential geometry is applied these days to modern theoretical physics. This includes not only the traditional area of general relativity but also the theory of Yang-Mills fields

Algebraic geometry and theta functions

CERN Document Server

Coble, Arthur B

1929-01-01

This book is the result of extending and deepening all questions from algebraic geometry that are connected to the central problem of this book: the determination of the tritangent planes of a space curve of order six and genus four, which the author treated in his Colloquium Lecture in 1928 at Amherst. The first two chapters recall fundamental ideas of algebraic geometry and theta functions in such fashion as will be most helpful in later applications. In order to clearly present the state of the central problem, the author first presents the better-known cases of genus two (Chapter III) and

Brain activity associated with translation from a visual to a symbolic representation in algebra and geometry.

Science.gov (United States)

Leikin, Mark; Waisman, Ilana; Shaul, Shelley; Leikin, Roza

2014-03-01

This paper presents a small part of a larger interdisciplinary study that investigates brain activity (using event related potential methodology) of male adolescents when solving mathematical problems of different types. The study design links mathematics education research with neurocognitive studies. In this paper we performed a comparative analysis of brain activity associated with the translation from visual to symbolic representations of mathematical objects in algebra and geometry. Algebraic tasks require translation from graphical to symbolic representation of a function, whereas tasks in geometry require translation from a drawing of a geometric figure to a symbolic representation of its property. The findings demonstrate that electrical activity associated with the performance of geometrical tasks is stronger than that associated with solving algebraic tasks. Additionally, we found different scalp topography of the brain activity associated with algebraic and geometric tasks. Based on these results, we argue that problem solving in algebra and geometry is associated with different patterns of brain activity.

Quasi-crystalline geometry for architectural structures

DEFF Research Database (Denmark)

Weizierl, Barbara; Wester, Ture

2001-01-01

Artikel på CD-Rom 8 sider. The quasi-crystal (QC) type of material was discovered in 1983 by Dan Schechtman from Technion, Haifa. This new crystalline structure of material broke totally with the traditional conception of crystals and geometry introducing non-periodic close packing of cells...... with fivefold symmetry in 3D space. The quasi-crystal geometry can be constructed from two different cubic cells with identical rhombic facets, where the relation between the diagonals is the golden section. All cells have identical rhombic faces, identical edges and identical icosahedral/dedecahedral nodes....... The purpose of the paper is to investigate some possibilities for the application of Quasi-Crystal geometry for structures in architecture. The basis for the investigations is A: to use the Golden Cubes (the two different hexahedra consisting of rhombic facets where the length of the diagonals has the Golden...

Quantum symplectic geometry. 1. The matrix Hamiltonian formalism

International Nuclear Information System (INIS)

Djemai, A.E.F.

1994-07-01

The main purpose of this work is to describe the quantum analogue of the usual classical symplectic geometry and then to formulate the quantum mechanics as a (quantum) non-commutative symplectic geometry. In this first part, we define the quantum symplectic structure in the context of the matrix differential geometry by using the discrete Weyl-Schwinger realization of the Heisenberg group. We also discuss the continuous limit and give an expression of the quantum structure constants. (author). 42 refs

Information geometry near randomness and near independence

CERN Document Server

Arwini, Khadiga A

2008-01-01

This volume will be useful to practising scientists and students working in the application of statistical models to real materials or to processes with perturbations of a Poisson process, a uniform process, or a state of independence for a bivariate process. We use information geometry to provide a common differential geometric framework for a wide range of illustrative applications including amino acid sequence spacings in protein chains, cryptology studies, clustering of communications and galaxies, cosmological voids, coupled spatial statistics in stochastic fibre networks and stochastic porous media, quantum chaology. Introduction sections are provided to mathematical statistics, differential geometry and the information geometry of spaces of probability density functions.

Low-concentrated solar-pumped laser via transverse excitation fiber-laser geometry.

Science.gov (United States)

Masuda, Taizo; Iyoda, Mitsuhiro; Yasumatsu, Yuta; Endo, Masamori

2017-09-01

We demonstrate an extremely low-concentrated solar-pumped laser (SPL) using a fiber laser with transverse excitation geometry. A low concentration factor is highly desired in SPLs to eliminate the need for precise solar tracking and to considerably increase the practical applications of SPL technology. In this Letter, we have exploited the intrinsic low-loss property of silica fibers to compensate for the extremely low gain coefficient of the weakly pumped active medium. A 40 m long Nd 3+ -doped fiber coil is packed in a ring-shaped chamber filled with a sensitizer solution. We demonstrated a lasing threshold that is 15 times the concentration of natural sunlight and two orders of magnitude smaller than those of conventional SPLs.

The Geometry of the Universe: Part 2

Science.gov (United States)

Francis, Stephanie

2009-01-01

Hyperbolic geometry occurs on hyperbolic planes--the most commonly cited one being a saddle shape. In this article, the author explores negative hyperbolic curvature, and provides a detailed description of how she constructed two hyperbolic paraboloids. Hyperbolic geometry occurs on surfaces that have negative curvature. (Contains 11 figures and 4…

Torsional Newton-Cartan Geometry and Lifshitz Holography

NARCIS (Netherlands)

Christensen, M.H.; Hartong, J.; Obers, N.A.; Rollier, B.

2014-01-01

We obtain the Lifshitz UV completion in a specific model for z=2 Lifshitz geometries. We use a vielbein formalism which enables identification of all the sources as leading components of well-chosen bulk fields. We show that the geometry induced from the bulk onto the boundary is a novel extension

Multivariate calculus and geometry

CERN Document Server

Dineen, Seán

2014-01-01

Multivariate calculus can be understood best by combining geometric insight, intuitive arguments, detailed explanations and mathematical reasoning. This textbook has successfully followed this programme. It additionally provides a solid description of the basic concepts, via familiar examples, which are then tested in technically demanding situations. In this new edition the introductory chapter and two of the chapters on the geometry of surfaces have been revised. Some exercises have been replaced and others provided with expanded solutions. Familiarity with partial derivatives and a course in linear algebra are essential prerequisites for readers of this book. Multivariate Calculus and Geometry is aimed primarily at higher level undergraduates in the mathematical sciences. The inclusion of many practical examples involving problems of several variables will appeal to mathematics, science and engineering students.

Geometry of quantum computation with qutrits.

Science.gov (United States)

Li, Bin; Yu, Zu-Huan; Fei, Shao-Ming

2013-01-01

Determining the quantum circuit complexity of a unitary operation is an important problem in quantum computation. By using the mathematical techniques of Riemannian geometry, we investigate the efficient quantum circuits in quantum computation with n qutrits. We show that the optimal quantum circuits are essentially equivalent to the shortest path between two points in a certain curved geometry of SU(3(n)). As an example, three-qutrit systems are investigated in detail.

Geometry and quantization of moduli spaces

CERN Document Server

Andersen, Jørgen; Riera, Ignasi

2016-01-01

This volume is based on four advanced courses held at the Centre de Recerca Matemàtica (CRM), Barcelona. It presents both background information and recent developments on selected topics that are experiencing extraordinary growth within the broad research area of geometry and quantization of moduli spaces. The lectures focus on the geometry of moduli spaces which are mostly associated to compact Riemann surfaces, and are presented from both classical and quantum perspectives.

En route to surface-bound electric field-driven molecular motors.

Science.gov (United States)

Jian, Huahua; Tour, James M

2003-06-27

Four caltrop-shaped molecules that might be useful as surface-bound electric field-driven molecular motors have been synthesized. The caltrops are comprised of a pair of electron donor-acceptor arms and a tripod base. The molecular arms are based on a carbazole or oligo(phenylene ethynylene) core with a strong net dipole. The tripod base uses a silicon atom as its core. The legs of the tripod bear sulfur-tipped bonding units, as acetyl-protected benzylic thiols, for bonding to a gold surface. The geometry of the tripod base allows the caltrop to project upward from a metallic surface after self-assembly. Ellipsometric studies show that self-assembled monolayers of the caltrops are formed on Au surfaces with molecular thicknesses consistent with the desired upright-shaft arrangement. As a result, the zwitterionic molecular arms might be controllable when electric fields are applied around the caltrops, thereby constituting field-driven motors.

Application of three-dimensional simulation at lecturing on descriptive geometry

Directory of Open Access Journals (Sweden)

Tel'noy Viktor Ivanovich

2014-05-01

Full Text Available Teaching descriptive geometry has its own characteristics. Need not only to inform students of a certain amount of knowledge on the subject, but also to develop their spatial imagination as well as the right to develop the skills of logical thinking. Practice of teaching the discipline showed that students face serious difficulties in the process of its study. This is due to the relatively low level of their schooling in geometry and technical drawing, and lacking in high spatial imagination. They find it difficult to imagine the geometrical image of the object of study and mentally convert it on the plane. Because of this, there is a need to find ways to effectively teach the discipline «Descriptive Geometry» at university. In the context of global informatization and computerization of the educational process, implementation of graphically programs for the development of design documentation and 3D modeling is one of the most promising applications of information technology in the process of solving these problems. With the help of three-dimensional models the best visibility in the classroom is achieved. When conducting lectures on descriptive geometry it is requested to use three-dimensional modeling not only as didactic means (demonstrativeness means, but also as a method of teaching (learning tool to deal with various graphics tasks. Bearing this in mind, the essence of the implementation of 3D modeling is revealed with the aim of better understanding of the algorithms for solving both positional and metric tasks using spatial representation of graphic constructions. It is shown that the possibility to consider the built model from different angles is of particular importance, as well as the use of transparency properties for illustrating the results of solving geometric problems. Using 3D models together with their display on the plane, as well as text information promotes better assimilation and more lasting memorization of the

Development of CAD-Based Geometry Processing Module for a Monte Carlo Particle Transport Analysis Code

International Nuclear Information System (INIS)

Choi, Sung Hoon; Kwark, Min Su; Shim, Hyung Jin

2012-01-01

As The Monte Carlo (MC) particle transport analysis for a complex system such as research reactor, accelerator, and fusion facility may require accurate modeling of the complicated geometry. Its manual modeling by using the text interface of a MC code to define the geometrical objects is tedious, lengthy and error-prone. This problem can be overcome by taking advantage of modeling capability of the computer aided design (CAD) system. There have been two kinds of approaches to develop MC code systems utilizing the CAD data: the external format conversion and the CAD kernel imbedded MC simulation. The first approach includes several interfacing programs such as McCAD, MCAM, GEOMIT etc. which were developed to automatically convert the CAD data into the MCNP geometry input data. This approach makes the most of the existing MC codes without any modifications, but implies latent data inconsistency due to the difference of the geometry modeling system. In the second approach, a MC code utilizes the CAD data for the direct particle tracking or the conversion to an internal data structure of the constructive solid geometry (CSG) and/or boundary representation (B-rep) modeling with help of a CAD kernel. MCNP-BRL and OiNC have demonstrated their capabilities of the CAD-based MC simulations. Recently we have developed a CAD-based geometry processing module for the MC particle simulation by using the OpenCASCADE (OCC) library. In the developed module, CAD data can be used for the particle tracking through primitive CAD surfaces (hereafter the CAD-based tracking) or the internal conversion to the CSG data structure. In this paper, the performances of the text-based model, the CAD-based tracking, and the internal CSG conversion are compared by using an in-house MC code, McSIM, equipped with the developed CAD-based geometry processing module

Emergent Geometry from Entropy and Causality

Science.gov (United States)

Engelhardt, Netta

In this thesis, we investigate the connections between the geometry of spacetime and aspects of quantum field theory such as entanglement entropy and causality. This work is motivated by the idea that spacetime geometry is an emergent phenomenon in quantum gravity, and that the physics responsible for this emergence is fundamental to quantum field theory. Part I of this thesis is focused on the interplay between spacetime and entropy, with a special emphasis on entropy due to entanglement. In general spacetimes, there exist locally-defined surfaces sensitive to the geometry that may act as local black hole boundaries or cosmological horizons; these surfaces, known as holographic screens, are argued to have a connection with the second law of thermodynamics. Holographic screens obey an area law, suggestive of an association with entropy; they are also distinguished surfaces from the perspective of the covariant entropy bound, a bound on the total entropy of a slice of the spacetime. This construction is shown to be quite general, and is formulated in both classical and perturbatively quantum theories of gravity. The remainder of Part I uses the Anti-de Sitter/ Conformal Field Theory (AdS/CFT) correspondence to both expand and constrain the connection between entanglement entropy and geometry. The AdS/CFT correspondence posits an equivalence between string theory in the "bulk" with AdS boundary conditions and certain quantum field theories. In the limit where the string theory is simply classical General Relativity, the Ryu-Takayanagi and more generally, the Hubeny-Rangamani-Takayanagi (HRT) formulae provide a way of relating the geometry of surfaces to entanglement entropy. A first-order bulk quantum correction to HRT was derived by Faulkner, Lewkowycz and Maldacena. This formula is generalized to include perturbative quantum corrections in the bulk at any (finite) order. Hurdles to spacetime emergence from entanglement entropy as described by HRT and its quantum

Symposium on Differential Geometry and Differential Equations

CERN Document Server

Berger, Marcel; Bryant, Robert

1987-01-01

The DD6 Symposium was, like its predecessors DD1 to DD5 both a research symposium and a summer seminar and concentrated on differential geometry. This volume contains a selection of the invited papers and some additional contributions. They cover recent advances and principal trends in current research in differential geometry.

The Hitchin model, Poisson-quasi-Nijenhuis, geometry and symmetry reduction

International Nuclear Information System (INIS)

Zucchini, Roberto

2007-01-01

We revisit our earlier work on the AKSZ-like formulation of topological sigma model on generalized complex manifolds, or Hitchin model, [20]. We show that the target space geometry geometry implied by the BV master equations is Poisson-quasi-Nijenhuis geometry recently introduced and studied by Stienon and Xu (in the untwisted case) in [44]. Poisson-quasi-Nijenhuis geometry is more general than generalized complex geometry and comprises it as a particular case. Next, we show how gauging and reduction can be implemented in the Hitchin model. We find that the geometry resulting form the BV master equation is closely related to but more general than that recently described by Lin and Tolman in [40, 41], suggesting a natural framework for the study of reduction of Poisson-quasi-Nijenhuis manifolds

The geometry of geodesics

CERN Document Server

Busemann, Herbert

2005-01-01

A comprehensive approach to qualitative problems in intrinsic differential geometry, this text examines Desarguesian spaces, perpendiculars and parallels, covering spaces, the influence of the sign of the curvature on geodesics, more. 1955 edition. Includes 66 figures.

Engineering controllable bidirectional molecular motors based on myosin

Science.gov (United States)

Chen, Lu; Nakamura, Muneaki; Schindler, Tony D.; Parker, David; Bryant, Zev

2012-04-01

Cytoskeletal motors drive the transport of organelles and molecular cargoes within cells and have potential applications in molecular detection and diagnostic devices. Engineering molecular motors with controllable properties will allow selective perturbation of mechanical processes in living cells and provide optimized device components for tasks such as molecular sorting and directed assembly. Biological motors have previously been modified by introducing activation/deactivation switches that respond to metal ions and other signals. Here, we show that myosin motors can be engineered to reversibly change their direction of motion in response to a calcium signal. Building on previous protein engineering studies and guided by a structural model for the redirected power stroke of myosin VI, we have constructed bidirectional myosins through the rigid recombination of structural modules. The performance of the motors was confirmed using gliding filament assays and single fluorophore tracking. Our strategy, in which external signals trigger changes in the geometry and mechanics of myosin lever arms, should make it possible to achieve spatiotemporal control over a range of motor properties including processivity, stride size and branchpoint turning.

MM99.81 Projection welding of complex geometries

DEFF Research Database (Denmark)

Kristensen, Lars

The objective of this work has been to establish a profound knowledge about design rules for projection welding geometries dependent of the actual material combination.Design rules and recommendations for geometries and projections in projection welding given in literature is summarised...... and these are catalogued into geometry-classes. A simulation software, SORPAS, based on the finite element method (FEM) is chosen as tool to investigate projection weld quality. SORPAS needs input of the material flow stress as function of strain, strain rate and temperature. Flow stress experiments are performed using...... been investigated.Two different welding geometries, disc with triangular ring projection welded to ring and hat welded to inside hole in ring, are both experimentally and numerically used to investigate the influence of different geometric parameters (thicknesses and angles) on weldability and weld...

Physics and geometry

International Nuclear Information System (INIS)

Konopleva, N.P.

2009-01-01

The basic ideas of description methods of physical fields and elementary particle interactions are discussed. One of such ideas is the conception of space-time geometry. In this connection experimental measurement methods are analyzed. It is shown that measure procedures are the origin of geometrical axioms. The connection between space symmetry properties and the conservation laws is considered

Geometry and dynamics of integrable systems

CERN Document Server

Matveev, Vladimir

2016-01-01

Based on lectures given at an advanced course on integrable systems at the Centre de Recerca Matemàtica in Barcelona, these lecture notes address three major aspects of integrable systems: obstructions to integrability from differential Galois theory; the description of singularities of integrable systems on the basis of their relation to bi-Hamiltonian systems; and the generalization of integrable systems to the non-Hamiltonian settings. All three sections were written by top experts in their respective fields. Native to actual problem-solving challenges in mechanics, the topic of integrable systems is currently at the crossroads of several disciplines in pure and applied mathematics, and also has important interactions with physics. The study of integrable systems also actively employs methods from differential geometry. Moreover, it is extremely important in symplectic geometry and Hamiltonian dynamics, and has strong correlations with mathematical physics, Lie theory and algebraic geometry (including mir...

Resistor trimming geometry; past, present and future

International Nuclear Information System (INIS)

Alafogianni, M; Penlington, R; Birkett, M

2016-01-01

This paper explores the key developments in thin film resistive trimming geometry for use in the fabrication of discrete precision resistors. Firstly an introduction to the laser trimming process is given with respect to well established trim geometries such as the plunge, 'L' and serpentine cuts. The effect of these trim patterns on key electrical properties of resistance tolerance and temperature co-efficient of resistance (TCR) of the thin films is then discussed before the performance of more recent geometries such as the three-contact and random trim approaches are reviewed. In addition to the properties of the standard trim patterns, the concept of the heat affected zone (HAZ) and ablation energy and the effect of introducing a 'fine' trim in areas of low current density to improve device performance are also studied. It is shown how trimming geometry and laser parameters can be systematically controlled to produce thin film resistors of the required properties for varying applications such as high precision, long term stability and high power pulse performance

Synthesis, geometry optimization, spectroscopic investigations (UV/Vis, excited states, FT-IR) and application of new azomethine dyes

Science.gov (United States)

Shahab, Siyamak; Sheikhi, Masoome; Filippovich, Liudmila; Kumar, Rakesh; Dikusar, Evgenij; Yahyaei, Hooriye; Khaleghian, Mehrnoosh

2017-11-01

In the present work, the quantum theoretical calculations of the molecular structures of the four new synthesized azomethine dyes such as: (E)-N-(4-butoxybenzylidene)-4-((E)-phenyldiazenyl)aniline (PAZB-6), (E)-N-(4-(benzyloxy)benzylidene)-4-((E))-phenyldiazenyl)aniline (PAZB-7), 4-((E)-4-((E)-phenyldiazenyl)phenyl)imino)methyl)phenol (PAZB-8), (E)-N-(4-methoxybenzylidene)-4-((E))-phenyldiazenyl)aniline (PAZB-9) have been predicted using Density Functional Theory in the solvent Dimethylformamide. The geometries of the azomethine dyes were optimized by PBE1PBE/6-31+G* level of theory. The electronic spectra of the title compounds in the solvent DMF was carried out by TDPBE1PBE/6-31+G* method. FT-IR spectra of the title compounds are recorded and discussed. Frontier molecular orbitals, molecular electrostatic potential, electronic properties, natural charges and Natural Bond Orbital (NBO) analysis of the mentioned compounds were investigated and discussed by theoretical calculations. The azomethine dyes were synthesized after quantum chemical modeling for optical applications. A new study of anisotropy of thermal and electrical conductivity of the colored stretched PVA-films have been undertaken.

Skeletal Geometry and Indices of Bone Strength in Artistic Gymnasts

Science.gov (United States)

Dowthwaite, Jodi N.; Scerpella, Tamara A.

2010-01-01

This review addresses bone geometry and indices of skeletal strength associated with exposure to gymnastic loading during growth. A brief background characterizes artistic gymnastics as a mechanical loading model and outlines densitometric techniques, skeletal outcomes and challenges in assessment of skeletal adaptation. The literature on bone geometric adaptation to gymnastic loading is sparse and consists of results for disparate skeletal sites, maturity phases, gender compositions and assessment methods, complicating synthesis of an overriding view. Furthermore, most studies assess only females, with little information on males and adults. Nonetheless, gymnastic loading during growth appears to yield significant enlargement of total and cortical bone geometry (+10 to 30%) and elevation of trabecular density (+20%) in the forearm, yielding elevated indices of skeletal strength (+20 to +50%). Other sites exhibit more moderate geometric and densitometric adaptations (5 to 15%). Mode of adaptation appears to be site-specific; some sites demonstrate marked periosteal and endosteal expansion, whereas other sites exhibit negligible or moderate periosteal expansion coupled with endocortical contraction. Further research is necessary to address sex-, maturity- and bone tissue-specific adaptation, as well as maintenance of benefits beyond loading cessation. PMID:19949278

Molecular sensors and molecular logic gates

International Nuclear Information System (INIS)

Georgiev, N.; Bojinov, V.

2013-01-01

Full text: The rapid grow of nanotechnology field extended the concept of a macroscopic device to the molecular level. Because of this reason the design and synthesis of (supra)-molecular species capable of mimicking the functions of macroscopic devices are currently of great interest. Molecular devices operate via electronic and/or nuclear rearrangements and, like macroscopic devices, need energy to operate and communicate between their elements. The energy needed to make a device work can be supplied as chemical energy, electrical energy, or light. Luminescence is one of the most useful techniques to monitor the operation of molecular-level devices. This fact determinates the synthesis of novel fluorescence compounds as a considerable and inseparable part of nanoscience development. Further miniaturization of semiconductors in electronic field reaches their limit. Therefore the design and construction of molecular systems capable of performing complex logic functions is of great scientific interest now. In semiconductor devices the logic gates work using binary logic, where the signals are encoded as 0 and 1 (low and high current). This process is executable on molecular level by several ways, but the most common are based on the optical properties of the molecule switches encoding the low and high concentrations of the input guest molecules and the output fluorescent intensities with binary 0 and 1 respectively. The first proposal to execute logic operations at the molecular level was made in 1988, but the field developed only five years later when the analogy between molecular switches and logic gates was experimentally demonstrated by de Silva. There are seven basic logic gates: AND, OR, XOR, NOT, NAND, NOR and XNOR and all of them were achieved by molecules, the fluorescence switching as well. key words: fluorescence, molecular sensors, molecular logic gates

Supercontinuum generation in silicon nanowire embedded photonic crystal fibers with different core geometries

Science.gov (United States)

Abdosllam, M. Abobaker; Gunasundari, E.; Senthilnathan, K.; Sivabalan, S.; Nakkeeran, K.; Ramesh Babu, P.

2014-07-01

We design various silicon nanowire embedded photonic crystal fibers (SN-PCFs) with different core geometries, namely, circular, rectangular and elliptical using finite element method. Further, we study the optical properties such as group velocity dispersion (GVD), third order dispersion (TOD) of x and y-polarized modes and effective nonlinearity for a wavelength range from 0.8 to 1.6 μm. The proposed structure exhibits almost flat GVD (0.8 to 1.2 μm wavelength), zero GVD (≍ 1.31 μm) and small TOD (0.00069 ps3/m) at 1.1 μm wavelength and high nonlinearity (2916 W-1m-1) at 0.8 μm wavelength for a 300 nm core diameter of circular core SN-PCF. Besides, we have been able to demonstrate the supercontinuum for the different core geometries at 1.3 μm wavelength with a less input power of 25 W for the input pulse of 20 fs. The numerical simulation results reveal that the proposed circular core SN-PCF could generate the supercontinuum of wider bandwidth (900 nm) compared to that from rest of the geometries. This enhanced bandwidth turns out to be a boon for optical coherence tomography (OCT) system.

The abstract geometry modeling language (AgML): experience and road map toward eRHIC

International Nuclear Information System (INIS)

Webb, Jason; Lauret, Jerome; Perevoztchikov, Victor

2014-01-01

The STAR experiment has adopted an Abstract Geometry Modeling Language (AgML) as the primary description of our geometry model. AgML establishes a level of abstraction, decoupling the definition of the detector from the software libraries used to create the concrete geometry model. Thus, AgML allows us to support both our legacy GEANT 3 simulation application and our ROOT/TGeo based reconstruction software from a single source, which is demonstrably self- consistent. While AgML was developed primarily as a tool to migrate away from our legacy FORTRAN-era geometry codes, it also provides a rich syntax geared towards the rapid development of detector models. AgML has been successfully employed by users to quickly develop and integrate the descriptions of several new detectors in the RHIC/STAR experiment including the Forward GEM Tracker (FGT) and Heavy Flavor Tracker (HFT) upgrades installed in STAR for the 2012 and 2013 runs. AgML has furthermore been heavily utilized to study future upgrades to the STAR detector as it prepares for the eRHIC era. With its track record of practical use in a live experiment in mind, we present the status, lessons learned and future of the AgML language as well as our experience in bringing the code into our production and development environments. We will discuss the path toward eRHIC and pushing the current model to accommodate for detector miss-alignment and high precision physics.

On 3d bulk geometry of Virasoro coadjoint orbits: orbit invariant charges and Virasoro hair on locally AdS{sub 3} geometries

Energy Technology Data Exchange (ETDEWEB)

Sheikh-Jabbari, M.M. [Institute for Research in Fundamental Sciences (IPM), School of Physics, Tehran (Iran, Islamic Republic of); Yavartanoo, H. [Institute of Theoretical Physics, Chinese Academy of Sciences, State Key Laboratory of Theoretical Physics, Beijing (China)

2016-09-15

Expanding upon [arXiv:1404.4472, arXiv:1511.06079], we provide a further detailed analysis of Banados geometries, the most general solutions to the AdS{sub 3} Einstein gravity with Brown-Henneaux boundary conditions. We analyze in some detail the causal, horizon, and boundary structure, and the geodesic motion on these geometries, as well as the two classes of symplectic charges one can associate with these geometries: charges associated with the exact symmetries and the Virasoro charges. We elaborate on the one-to-one relation between the coadjoint orbits of two copies of the Virasoro group and Banados geometries. We discuss that the information as regards the Banados geometries falls into two categories: ''orbit invariant'' information and ''Virasoro hairs''. The former concerns geometric quantities, while the latter are specified by the non-local surface integrals. We elaborate on multi-BTZ geometries which have a number of disconnected pieces at the horizon bifurcation curve. We study multi-BTZ black hole thermodynamics and discuss that the thermodynamic quantities are orbit invariants. We also comment on the implications of our analysis for a 2d CFT dual which could possibly be dual to AdS{sub 3} Einstein gravity. (orig.)

The Van Hiele geometry thinking levels of mild mental retardation students

Science.gov (United States)

Shomad, Z. A.; Kusmayadi, T. A.; Riyadi

2017-12-01

This research is to investigate the level of mild mental retardation geometry students thinking. This research focuses on the geometry thinking level based on Van Hiele theory. This study uses qualitative methods with case study strategy. Data obtained from observation and tests result. The subjects are 12 mental retardation students. The result show that ability of mild mental retardation students with each other is different but have same level of level thinking geometry. The geometry thinking level of mental retardation students was identified in level 1 of the Van Hiele theory. Based on the level thinking geometry of mental retardation students simplify geometry thinking teachers in selecting appropriate learning methods, choose the materials in accordance with ability, and can modify the material following the geometry thinking level of mental retardation students.

Perspectives in Analysis, Geometry, and Topology

CERN Document Server

Itenberg, I V; Passare, Mikael

2012-01-01

The articles in this volume are invited papers from the Marcus Wallenberg symposium and focus on research topics that bridge the gap between analysis, geometry, and topology. The encounters between these three fields are widespread and often provide impetus for major breakthroughs in applications. Topics include new developments in low dimensional topology related to invariants of links and three and four manifolds; Perelman's spectacular proof of the Poincare conjecture; and the recent advances made in algebraic, complex, symplectic, and tropical geometry.

GAUSSIAN 76: an ab initio molecular orbital program

International Nuclear Information System (INIS)

Binkley, J.S.; Whiteside, R.; Hariharan, P.C.; Seeger, R.; Hehre, W.J.; Lathan, W.A.; Newton, M.D.; Ditchfield, R.; Pople, J.A.

Gaussian 76 is a general-purpose computer program for ab initio Hartree-Fock molecular orbital calculations. It can handle basis sets involving s, p and d-type gaussian functions. Certain standard sets (STO-3G, 4-31G, 6-31G*, etc.) are stored internally for easy use. Closed shell (RHF) or unrestricted open shell (UHF) wave functions can be obtained. Facilities are provided for geometry optimization to potential minima and for limited potential surface scans

Modular Theory, Non-Commutative Geometry and Quantum Gravity

Directory of Open Access Journals (Sweden)

Wicharn Lewkeeratiyutkul

2010-08-01

Full Text Available This paper contains the first written exposition of some ideas (announced in a previous survey on an approach to quantum gravity based on Tomita-Takesaki modular theory and A. Connes non-commutative geometry aiming at the reconstruction of spectral geometries from an operational formalism of states and categories of observables in a covariant theory. Care has been taken to provide a coverage of the relevant background on modular theory, its applications in non-commutative geometry and physics and to the detailed discussion of the main foundational issues raised by the proposal.

An introduction to algebraic geometry and algebraic groups

CERN Document Server

Geck, Meinolf

2003-01-01

An accessible text introducing algebraic geometries and algebraic groups at advanced undergraduate and early graduate level, this book develops the language of algebraic geometry from scratch and uses it to set up the theory of affine algebraic groups from first principles.Building on the background material from algebraic geometry and algebraic groups, the text provides an introduction to more advanced and specialised material. An example is the representation theory of finite groups of Lie type.The text covers the conjugacy of Borel subgroups and maximal tori, the theory of algebraic groups

Bosonization in a two-dimensional Riemann Cartan geometry

International Nuclear Information System (INIS)

Denardo, G.; Spallucci, E.

1987-01-01

We study the vacuum functional for a Dirac field in a two dimensional Riemann-Cartan geometry. Torsion is treated as a quantum variable while the metric is considered as a classical background field. Decoupling spinors from the non-Riemannian part of the geometry introduces a chiral Jacobian into the vacuum generating functional. We compute this functional Jacobian determinant by means of the Alvarez method. Finally, we show that the effective action for the background geometry is of the Liouville type and does not preserve any memory of the initial torsion field. (author)

Fluoride-bridged {Gd^III₃M^III₂} (M=Cr, Fe, Ga) molecular magnetic refrigerants

DEFF Research Database (Denmark)

Pedersen, Kasper Steen; Lorusso, Giulia; Morales, Juan José

2014-01-01

-complexes as precursors for 3d-4f systems. Molecular geometry enforces weak exchange interactions, which is rationalized computationally. This, in conjunction with a lightweight ligand sphere, gives rise to large magnetic entropy changes of 38.3 J kg-1 K-1 (1) and 33.1 J kg-1 K-1 (2) for the field change 7 T→0 T......-lying excited states for successful design of molecular refrigerants. Molecular coolers: Even labile fluoride complexes (see picture; Gd purple, Cr/Fe/Ga orange, F green, O red) are useful precursors for polynuclear, fluoride-bridged 3d-4f systems. Molecular geometry enforces weak exchange interactions, which....... Interestingly, the entropy change, and the magnetocaloric effect, are smaller in 2 than in 1 despite the larger spin ground state of the former secured by intramolecular Fe-Gd ferromagnetic interactions. This observation underlines the necessity of controlling not only the ground state but also close...

Specific features of time-dependent Psub(N) approximations in spherical geometry

International Nuclear Information System (INIS)

Peltzer, P.; Pucker, N.

1979-01-01

Approximations to the time-dependent linear transport equation can result in more serious distortions in the description of the actual physical situation than in the stationary problem. This is demonstrated in detail for the case of a neutron pulse in spherical geometry, treated within a P 1 approximation. One has to pay special attention to the singularity at r = 0 and to the effect of the boundary conditions. Effects similar to those shown here are also to be expected in connection with Psub(N) approximations of higher order. (Auth.)

Realization of the revival of silenced echo (ROSE) quantum memory scheme in orthogonal geometry

Science.gov (United States)

Minnegaliev, M. M.; Gerasimov, K. I.; Urmancheev, R. V.; Moiseev, S. A.; Chanelière, T.; Louchet-Chauvet, A.

2018-02-01

We demonstrated quantum memory scheme on revival of silenced echo in orthogonal geometry in Tm3+: Y3Al5O12 crystal. The retrieval efficiency of ˜14% was demonstrated with the 36 µs storage time. In this scheme for the first time we also implemented a suppression of the revived echo signal by applying an external electric field and the echo signal has been recovered on demand if we then applied a second electric pulse with opposite polarity. This technique opens the possibilities for realizing addressing in multi-qubit quantum memory in Tm3+: Y3Al5O12 crystal.

Light and redox switchable molecular components for molecular electronics.

Science.gov (United States)