Mercury Beating Heart: Modifications to the Classical Demonstration

ERIC Educational Resources Information Center

Najdoski, Metodija; Mirceski, Valentin; Petrusevski, Vladimir M.; Demiri, Sani

2007-01-01

The mercury beating heart (MBH) is a commonly performed experiment, which is based on varying oxidizing agents and substituting other metals for iron. Various modified versions of the classical demonstration of the experiment are presented.

A Chemical-Adsorption Strategy to Enhance the Reaction Kinetics of Lithium-Rich Layered Cathodes via Double-Shell Surface Modification.

PubMed

Guo, Lichao; Li, Jiajun; Cao, Tingting; Wang, Huayu; Zhao, Naiqin; He, Fang; Shi, Chunsheng; He, Chunnian; Liu, Enzuo

2016-09-21

Sluggish surface reaction kinetics hinders the power density of Li-ion battery. Thus, various surface modification techniques have been applied to enhance the electronic/ionic transfer kinetics. However, it is challenging to obtain a continuous and uniform surface modification layer on the prime particles with structure integration at the interface. Instead of classic physical-adsorption/deposition techniques, we propose a novel chemical-adsorption strategy to synthesize double-shell modified lithium-rich layered cathodes with enhanced mass transfer kinetics. On the basis of experimental measurement and first-principles calculation, MoO2S2 ions are proved to joint the layered phase via chemical bonding. Specifically, the Mo-O or Mo-S bonds can flexibly rotate to bond with the cations in the layered phase, leading to the good compatibility between the thiomolybdate adsorption layer and layered cathode. Followed by annealing treatment, the lithium-excess-spinel inner shell forms under the thiomolybdate adsorption layer and functions as favorable pathways for lithium and electron. Meanwhile, the nanothick MoO3-x(SO4)x outer shell protects the transition metal from dissolution and restrains electrolyte decomposition. The double-shell modified sample delivers an enhanced discharge capacity almost twice as much as that of the unmodified one at 1 A g(-1) after 100 cycles, demonstrating the superiority of the surface modification based on chemical adsorption.

A Comparison of Wood Density between Classical Cremonese and Modern Violins

PubMed Central

Stoel, Berend C.; Borman, Terry M.

2008-01-01

Classical violins created by Cremonese masters, such as Antonio Stradivari and Giuseppe Guarneri Del Gesu, have become the benchmark to which the sound of all violins are compared in terms of their abilities of expressiveness and projection. By general consensus, no luthier since that time has been able to replicate the sound quality of these classical instruments. The vibration and sound radiation characteristics of a violin are determined by an instrument's geometry and the material properties of the wood. New test methods allow the non-destructive examination of one of the key material properties, the wood density, at the growth ring level of detail. The densities of five classical and eight modern violins were compared, using computed tomography and specially developed image-processing software. No significant differences were found between the median densities of the modern and the antique violins, however the density difference between wood grains of early and late growth was significantly smaller in the classical Cremonese violins compared with modern violins, in both the top (Spruce) and back (Maple) plates (p = 0.028 and 0.008, respectively). The mean density differential (SE) of the top plates of the modern and classical violins was 274 (26.6) and 183 (11.7) gram/liter. For the back plates, the values were 128 (2.6) and 115 (2.0) gram/liter. These differences in density differentials may reflect similar changes in stiffness distributions, which could directly impact vibrational efficacy or indirectly modify sound radiation via altered damping characteristics. Either of these mechanisms may help explain the acoustical differences between the classical and modern violins. PMID:18596937

The modification of generalized uncertainty principle applied in the detection technique of femtosecond laser

NASA Astrophysics Data System (ADS)

Li, Ziyi

2017-12-01

Generalized uncertainty principle (GUP), also known as the generalized uncertainty relationship, is the modified form of the classical Heisenberg’s Uncertainty Principle in special cases. When we apply quantum gravity theories such as the string theory, the theoretical results suggested that there should be a “minimum length of observation”, which is about the size of the Planck-scale (10-35m). Taking into account the basic scale of existence, we need to fix a new common form of Heisenberg’s uncertainty principle in the thermodynamic system and make effective corrections to statistical physical questions concerning about the quantum density of states. Especially for the condition at high temperature and high energy levels, generalized uncertainty calculations have a disruptive impact on classical statistical physical theories but the present theory of Femtosecond laser is still established on the classical Heisenberg’s Uncertainty Principle. In order to improve the detective accuracy and temporal resolution of the Femtosecond laser, we applied the modified form of generalized uncertainty principle to the wavelength, energy and pulse time of Femtosecond laser in our work. And we designed three typical systems from micro to macro size to estimate the feasibility of our theoretical model and method, respectively in the chemical solution condition, crystal lattice condition and nuclear fission reactor condition.

Ghost imaging of phase objects with classical incoherent light

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shirai, Tomohiro; Setaelae, Tero; Friberg, Ari T.

2011-10-15

We describe an optical setup for performing spatial Fourier filtering in ghost imaging with classical incoherent light. This is achieved by a modification of the conventional geometry for lensless ghost imaging. It is shown on the basis of classical coherence theory that with this technique one can realize what we call phase-contrast ghost imaging to visualize pure phase objects.

Relational Contract: Applicable to Department of Defense Contracts

DTIC Science & Technology

1989-12-01

examine the evolution of contract law and, in particular, the role of contractual incompleteness in exchange relationships. 2.1.1. The Classical Approach...Classical contract law facilitates exchange by separately detailing all aspects of the contracting process 9 at the outset by prespecification of all...modifications after contractual performance has begun. According to Williamson (1979), classical contract law implements prespecification through legal

Evidence for the presence of quasi-two-dimensional nearly incompressible fluctuations in the solar wind

NASA Technical Reports Server (NTRS)

Matthaeus, William H.; Goldstein, Melvyn L.; Roberts, D. Aaron

1990-01-01

Assuming that the slab and isotropic models of solar wind turbulence need modification (largely due to the observed anisotropy of the interplanetary fluctuations and the results of laboratory plasma experiments), this paper proposes a model of the solar wind. The solar wind is seen as a fluid which contains both classical transverse Alfvenic fluctuations and a population of quasi-transverse fluctuations. In quasi-two-dimensional turbulence, the pitch angle scattering by resonant wave-particle interactions is suppressed, and the direction of minimum variance of interplanetary fluctuations is parallel to the mean magnetic field. The assumed incompressibility is consistent with the fact that the density fluctuations are small and anticorrelated, and that the total pressure at small scales is nearly constant.

Analysis by oxygen atom number density measurement of high-speed hydrophilic treatment of polyimide using atmospheric pressure microwave plasma

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ono, S.

2015-03-30

This paper describes the fundamental experimental data of the plasma surface modification of the polyimide using atmospheric pressure microwave plasma source. The experimental results were discussed from the point of view of the radical’s behavior, which significantly affects the modification mechanism. The purpose of the study is to examine how the value of the oxygen atom density will affect the hydrophilic treatment in the upstream region of the plasma where gas temperature is very high. The surface modification experiments were performed by setting the polyimide film sample in the downstream region of the plasma. The degree of the modification wasmore » measured by a water contact angle measurement. The water contact angle decreased less than 30 degrees within 1 second treatment time in the upstream region. Very high speed modification was observed. The reason of this high speed modification seems that the high density radical which contributes the surface modification exist in the upstream region of the plasma. This tendency is supposed to the measured relatively high electron density (~10{sup 15}cm{sup −3}) at the center of the plasma. We used the electric heating catalytic probe method for oxygen radical measurement. An absolute value of oxygen radical density was determined by catalytic probe measurement and the results show that ~10{sup 15}cm{sup −3} of the oxygen radical density in the upstream region and decreases toward downstream region. The experimental results of the relation of the oxygen radical density and hydrophilic modification of polyimide was discussed.« less

Some comments on Hurst exponent and the long memory processes on capital markets

NASA Astrophysics Data System (ADS)

Sánchez Granero, M. A.; Trinidad Segovia, J. E.; García Pérez, J.

2008-09-01

The analysis of long memory processes in capital markets has been one of the topics in finance, since the existence of the market memory could implicate the rejection of an efficient market hypothesis. The study of these processes in finance is realized through Hurst exponent and the most classical method applied is R/S analysis. In this paper we will discuss the efficiency of this methodology as well as some of its more important modifications to detect the long memory. We also propose the application of a classical geometrical method with short modifications and we compare both approaches.

Weak Measurement and Quantum Smoothing of a Superconducting Qubit

NASA Astrophysics Data System (ADS)

Tan, Dian

In quantum mechanics, the measurement outcome of an observable in a quantum system is intrinsically random, yielding a probability distribution. The state of the quantum system can be described by a density matrix rho(t), which depends on the information accumulated until time t, and represents our knowledge about the system. The density matrix rho(t) gives probabilities for the outcomes of measurements at time t. Further probing of the quantum system allows us to refine our prediction in hindsight. In this thesis, we experimentally examine a quantum smoothing theory in a superconducting qubit by introducing an auxiliary matrix E(t) which is conditioned on information obtained from time t to a final time T. With the complete information before and after time t, the pair of matrices [rho(t), E(t)] can be used to make smoothed predictions for the measurement outcome at time t. We apply the quantum smoothing theory in the case of continuous weak measurement unveiling the retrodicted quantum trajectories and weak values. In the case of strong projective measurement, while the density matrix rho(t) with only diagonal elements in a given basis |n〉 may be treated as a classical mixture, we demonstrate a failure of this classical mixture description in determining the smoothed probabilities for the measurement outcome at time t with both diagonal rho(t) and diagonal E(t). We study the correlations between quantum states and weak measurement signals and examine aspects of the time symmetry of continuous quantum measurement. We also extend our study of quantum smoothing theory to the case of resonance fluorescence of a superconducting qubit with homodyne measurement and observe some interesting effects such as the modification of the excited state probabilities, weak values, and evolution of the predicted and retrodicted trajectories.

Selected topics from classical bacterial genetics.

PubMed

Raleigh, Elisabeth A; Elbing, Karen; Brent, Roger

2002-08-01

Current cloning technology exploits many facts learned from classical bacterial genetics. This unit covers those that are critical to understanding the techniques described in this book. Topics include antibiotics, the LAC operon, the F factor, nonsense suppressors, genetic markers, genotype and phenotype, DNA restriction, modification and methylation and recombination.

Tailoring graphene-based electrodes from semiconducting to metallic to increase the energy density in supercapacitors

NASA Astrophysics Data System (ADS)

Vatamanu, Jenel; Ni, Xiaojuan; Liu, Feng; Bedrov, Dmitry

2015-11-01

The semiconducting character of graphene and some carbon-based electrodes can lead to noticeably lower total capacitances and stored energy densities in electric double layer (EDL) capacitors. This paper discusses the chemical and electronic structure modifications that enhance the available energy bands, density of states and quantum capacitance of graphene substrates near the Fermi level, therefore restoring the conducting character of these materials. The doping of graphene with p or n dopants, such as boron and nitrogen atoms, or the introduction of vacancy defects that introduce zigzag edges, can significantly increase the quantum capacitance within the potential range of interest for the energy storage applications by either shifting the Dirac point away from the Fermi level or by eliminating the Dirac point. We show that a combination of doping and vacancies at realistic concentrations is sufficient to increase the capacitance of a graphene-based electrode to within 1 μF cm-2 from that of a metallic surface. Using a combination of ab initio calculations and classical molecular dynamics simulations we estimate how the changes in the quantum capacitance of these electrode materials affect the total capacitance stored by the open structure EDL capacitors containing room temperature ionic liquid electrolytes.

DiSCaMB: a software library for aspherical atom model X-ray scattering factor calculations with CPUs and GPUs.

PubMed

Chodkiewicz, Michał L; Migacz, Szymon; Rudnicki, Witold; Makal, Anna; Kalinowski, Jarosław A; Moriarty, Nigel W; Grosse-Kunstleve, Ralf W; Afonine, Pavel V; Adams, Paul D; Dominiak, Paulina Maria

2018-02-01

It has been recently established that the accuracy of structural parameters from X-ray refinement of crystal structures can be improved by using a bank of aspherical pseudoatoms instead of the classical spherical model of atomic form factors. This comes, however, at the cost of increased complexity of the underlying calculations. In order to facilitate the adoption of this more advanced electron density model by the broader community of crystallographers, a new software implementation called DiSCaMB , 'densities in structural chemistry and molecular biology', has been developed. It addresses the challenge of providing for high performance on modern computing architectures. With parallelization options for both multi-core processors and graphics processing units (using CUDA), the library features calculation of X-ray scattering factors and their derivatives with respect to structural parameters, gives access to intermediate steps of the scattering factor calculations (thus allowing for experimentation with modifications of the underlying electron density model), and provides tools for basic structural crystallographic operations. Permissively (MIT) licensed, DiSCaMB is an open-source C++ library that can be embedded in both academic and commercial tools for X-ray structure refinement.

Substance P-immunoreactive nerves in endobronchial biopsies in cough-variant asthma and classic asthma.

PubMed

Lee, Sang Yeub; Kim, Min Kyung; Shin, Chol; Shim, Jae Jeong; Kim, Han Kyeom; Kang, Kyung Ho; Yoo, Se Hwa; In, Kwang Ho

2003-01-01

Unlike classic asthma, cough-variant asthma does not show any evidence of airway obstruction. The main symptom is a dry cough with little known pathophysiology. Hypersensitivity of the cough receptors in cough-variant asthma and an increase in the sensory nerve density of the airway epithelium in persistent dry cough patients have been reported. Therefore, it is possible that there is a higher sensory nerve density in cough-variant asthma patients than in classic asthma patients. This study was undertaken to compare the substance P (SP)-immunoreactive nerve density in mucosal biopsies of cough-variant asthma patients, classic asthma patients, and in control subjects. Bronchoscopic biopsies were performed in 6 cough-variant asthma patients, 14 classic asthma patients, and 5 normal controls. The tissues obtained were stained immunohistochemically. The SP-immunoreactive nerve density was measured in the bronchial epithelium using a light microscope at 400 x magnification. SP- immunoreactive nerve density for the cough-variant asthma group was significantly higher than that of the classic asthma group (p = 0.001), and of the normal control group (p = 0.006). It is possible that a sensory nerve abnormality within the airway may be related to hypersensitivity of the cough receptor, and that this may be one of the pathophysiologies of cough-variant asthma. Copyright 2003 S. Karger AG, Basel

Comparative analyses of plasma probe diagnostics techniques

DOE Office of Scientific and Technical Information (OSTI.GOV)

Godyak, V. A.; Alexandrovich, B. M.

The subject of this paper is a comparative analysis of the plasma parameters inferred from the classical Langmuir probe procedure, from different theories of the ion current to the probe, and from measured electron energy distribution function (EEDF) obtained by double differentiation of the probe characteristic. We concluded that the plasma parameters inferred from the classical Langmuir procedure can be subjected to significant inaccuracy due to the non-Maxwellian EEDF, uncertainty of locating the plasma potential, and the arbitrariness of the ion current approximation. The plasma densities derived from the ion part of the probe characteristics diverge by as much asmore » an order of magnitude from the density calculated according to Langmuir procedure or calculated as corresponding integral of the measured EEDF. The electron temperature extracted from the ion part is always subjected to uncertainty. Such inaccuracy is attributed to modification of the EEDF for fast electrons due to inelastic electron collisions, and to deficiencies in the existing ion current theories; i.e., unrealistic assumptions about Maxwellian EEDFs, underestimation of the ion collisions and the ion ambipolar drift, and discounting deformation of the one-dimensional structure of the region perturbed by the probe. We concluded that EEDF measurement is the single reliable probe diagnostics for the basic research and industrial applications of highly non-equilibrium gas discharge plasmas. Examples of EEDF measurements point up importance of examining the probe current derivatives in real time and reiterate significance of the equipment technical characteristics, such as high energy resolution and wide dynamic range.« less

Comparative analyses of plasma probe diagnostics techniques

NASA Astrophysics Data System (ADS)

Godyak, V. A.; Alexandrovich, B. M.

2015-12-01

The subject of this paper is a comparative analysis of the plasma parameters inferred from the classical Langmuir probe procedure, from different theories of the ion current to the probe, and from measured electron energy distribution function (EEDF) obtained by double differentiation of the probe characteristic. We concluded that the plasma parameters inferred from the classical Langmuir procedure can be subjected to significant inaccuracy due to the non-Maxwellian EEDF, uncertainty of locating the plasma potential, and the arbitrariness of the ion current approximation. The plasma densities derived from the ion part of the probe characteristics diverge by as much as an order of magnitude from the density calculated according to Langmuir procedure or calculated as corresponding integral of the measured EEDF. The electron temperature extracted from the ion part is always subjected to uncertainty. Such inaccuracy is attributed to modification of the EEDF for fast electrons due to inelastic electron collisions, and to deficiencies in the existing ion current theories; i.e., unrealistic assumptions about Maxwellian EEDFs, underestimation of the ion collisions and the ion ambipolar drift, and discounting deformation of the one-dimensional structure of the region perturbed by the probe. We concluded that EEDF measurement is the single reliable probe diagnostics for the basic research and industrial applications of highly non-equilibrium gas discharge plasmas. Examples of EEDF measurements point up importance of examining the probe current derivatives in real time and reiterate significance of the equipment technical characteristics, such as high energy resolution and wide dynamic range.

Classical analogues of two-photon quantum interference.

PubMed

Kaltenbaek, R; Lavoie, J; Resch, K J

2009-06-19

Chirped-pulse interferometry (CPI) captures the metrological advantages of quantum Hong-Ou-Mandel (HOM) interferometry in a completely classical system. Modified HOM interferometers are the basis for a number of seminal quantum-interference effects. Here, the corresponding modifications to CPI allow for the first observation of classical analogues to the HOM peak and quantum beating. They also allow a new classical technique for generating phase super-resolution exhibiting a coherence length dramatically longer than that of the laser light, analogous to increased two-photon coherence lengths in entangled states.

The Classical Version of Stokes' Theorem Revisited

ERIC Educational Resources Information Center

Markvorsen, Steen

2008-01-01

Using only fairly simple and elementary considerations--essentially from first year undergraduate mathematics--we show how the classical Stokes' theorem for any given surface and vector field in R[superscript 3] follows from an application of Gauss' divergence theorem to a suitable modification of the vector field in a tubular shell around the…

Effective model hierarchies for dynamic and static classical density functional theories

NASA Astrophysics Data System (ADS)

Majaniemi, S.; Provatas, N.; Nonomura, M.

2010-09-01

The origin and methodology of deriving effective model hierarchies are presented with applications to solidification of crystalline solids. In particular, it is discussed how the form of the equations of motion and the effective parameters on larger scales can be obtained from the more microscopic models. It will be shown that tying together the dynamic structure of the projection operator formalism with static classical density functional theories can lead to incomplete (mass) transport properties even though the linearized hydrodynamics on large scales is correctly reproduced. To facilitate a more natural way of binding together the dynamics of the macrovariables and classical density functional theory, a dynamic generalization of density functional theory based on the nonequilibrium generating functional is suggested.

q-Space Deep Learning: Twelve-Fold Shorter and Model-Free Diffusion MRI Scans.

PubMed

Golkov, Vladimir; Dosovitskiy, Alexey; Sperl, Jonathan I; Menzel, Marion I; Czisch, Michael; Samann, Philipp; Brox, Thomas; Cremers, Daniel

2016-05-01

Numerous scientific fields rely on elaborate but partly suboptimal data processing pipelines. An example is diffusion magnetic resonance imaging (diffusion MRI), a non-invasive microstructure assessment method with a prominent application in neuroimaging. Advanced diffusion models providing accurate microstructural characterization so far have required long acquisition times and thus have been inapplicable for children and adults who are uncooperative, uncomfortable, or unwell. We show that the long scan time requirements are mainly due to disadvantages of classical data processing. We demonstrate how deep learning, a group of algorithms based on recent advances in the field of artificial neural networks, can be applied to reduce diffusion MRI data processing to a single optimized step. This modification allows obtaining scalar measures from advanced models at twelve-fold reduced scan time and detecting abnormalities without using diffusion models. We set a new state of the art by estimating diffusion kurtosis measures from only 12 data points and neurite orientation dispersion and density measures from only 8 data points. This allows unprecedentedly fast and robust protocols facilitating clinical routine and demonstrates how classical data processing can be streamlined by means of deep learning.

Incorporation of post-translational modified amino acids as an approach to increase both chemical and biological diversity of conotoxins and conopeptides.

PubMed

Espiritu, Michael J; Cabalteja, Chino C; Sugai, Christopher K; Bingham, Jon-Paul

2014-01-01

Bioactive peptides from Conus venom contain a natural abundance of post-translational modifications that affect their chemical diversity, structural stability, and neuroactive properties. These modifications have continually presented hurdles in their identification and characterization. Early endeavors in their analysis relied on classical biochemical techniques that have led to the progressive development and use of novel proteomic-based approaches. The critical importance of these post-translationally modified amino acids and their specific assignment cannot be understated, having impact on their folding, pharmacological selectivity, and potency. Such modifications at an amino acid level may also provide additional insight into the advancement of conopeptide drugs in the quest for precise pharmacological targeting. To achieve this end, a concerted effort between the classical and novel approaches is needed to completely elucidate the role of post-translational modifications in conopeptide structure and dynamics. This paper provides a reflection in the advancements observed in dealing with numerous and multiple post-translationally modified amino acids within conotoxins and conopeptides and provides a summary of the current techniques used in their identification.

Mixed Ionic Liquid Improves Electrolyte Dynamics in Supercapacitors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Osti, Naresh C.; Gallegos, Alejandro; Dyatkin, Boris

Well-tailored mixtures of distinct ionic liquids can act as optimal electrolytes that extend the operating electrochemical window and improve charge storage density in supercapacitors. Here, we explore two room-temperature ionic liquids, 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (EmimTFSI) and 1-ethyl-3-methylimidazolium tetrafluoroborate (EmimBF 4). We study their electric double-layer behavior in the neat state and as binary mixtures on the external surfaces of onion-like carbon electrodes using quasielastic neutron scattering (QENS) and classical density functional theory techniques. Computational results reveal that a mixture with 4:1 EmimTFSI/EmimBF 4 volume ratio displaces the larger [TFSI –] anions with smaller [BF 4 –] ions, leading to an excessmore » adsorption of [Emim +] cations near the electrode surface. These findings are corroborated by the manifestation of nonuniform ion diffusivity change, complementing the description of structural modifications with changing composition, from QENS measurements. In conclusion, molecular-level understanding of ion packing near electrodes provides insight for design of ionic liquid formulations that enhance the performance of electrochemical energy storage devices.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fromm, Andrea; Bonitz, Michael; Dufty, James

The idea of treating quantum systems by semiclassical representations using effective quantum potentials (forces) has been successfully applied in equilibrium by many authors, see e.g. [D. Bohm, Phys. Rev. 85 (1986) 166 and 180; D.K. Ferry, J.R. Zhou, Phys. Rev. B 48 (1993) 7944; A.V. Filinov, M. Bonitz, W. Ebeling, J. Phys. A 36 (2003) 5957 and references cited therein]. Here, this idea is extended to nonequilibrium quantum systems in an external field. A gauge-invariant quantum kinetic theory for weakly inhomogeneous charged particle systems in a strong electromagnetic field is developed within the framework of nonequilibrium Green's functions. The equationmore » for the spectral density is simplified by introducing a classical (local) form for the kinetics. Nonlocal quantum effects are accounted for in this way by replacing the bare external confinement potential with an effective quantum potential. The equation for this effective potential is identified and solved for weak inhomogeneity in the collisionless limit. The resulting nonequilibrium spectral function is used to determine the density of states and the modification of the Born collision operator in the kinetic equation for the Wigner function due to quantum confinement effects.« less

Influence of various amount of diatomaceous earth used as cement substitute on mechanical properties of cement paste

NASA Astrophysics Data System (ADS)

Pokorný, Jaroslav; Pavlíková, Milena; Medved, Igor; Pavlík, Zbyšek; Zahálková, Jana; Rovnaníková, Pavla; Černý, Robert

2016-06-01

Active silica containing materials in the sub-micrometer size range are commonly used for modification of strength parameters and durability of cement based composites. In addition, these materials also assist to accelerate cement hydration. In this paper, two types of diatomaceous earths are used as partial cement replacement in composition of cement paste mixtures. For raw binders, basic physical and chemical properties are studied. The chemical composition of tested materials is determined using classical chemical analysis combined with XRD method that allowed assessment of SiO2 amorphous phase content. For all tested mixtures, initial and final setting times are measured. Basic physical and mechanical properties are measured on hardened paste samples cured 28 days in water. Here, bulk density, matrix density, total open porosity, compressive and flexural strength, are measured. Relationship between compressive strength and total open porosity is studied using several empirical models. The obtained results give evidence of high pozzolanic activity of tested diatomite earths. Their application leads to the increase of both initial and final setting times, decrease of compressive strength, and increase of flexural strength.

Mixed Ionic Liquid Improves Electrolyte Dynamics in Supercapacitors

DOE PAGES

Osti, Naresh C.; Gallegos, Alejandro; Dyatkin, Boris; ...

2018-04-19

Well-tailored mixtures of distinct ionic liquids can act as optimal electrolytes that extend the operating electrochemical window and improve charge storage density in supercapacitors. Here, we explore two room-temperature ionic liquids, 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (EmimTFSI) and 1-ethyl-3-methylimidazolium tetrafluoroborate (EmimBF 4). We study their electric double-layer behavior in the neat state and as binary mixtures on the external surfaces of onion-like carbon electrodes using quasielastic neutron scattering (QENS) and classical density functional theory techniques. Computational results reveal that a mixture with 4:1 EmimTFSI/EmimBF 4 volume ratio displaces the larger [TFSI –] anions with smaller [BF 4 –] ions, leading to an excessmore » adsorption of [Emim +] cations near the electrode surface. These findings are corroborated by the manifestation of nonuniform ion diffusivity change, complementing the description of structural modifications with changing composition, from QENS measurements. In conclusion, molecular-level understanding of ion packing near electrodes provides insight for design of ionic liquid formulations that enhance the performance of electrochemical energy storage devices.« less

Wake-Driven Dynamics of Finite-Sized Buoyant Spheres in Turbulence

NASA Astrophysics Data System (ADS)

Mathai, Varghese; Prakash, Vivek N.; Brons, Jon; Sun, Chao; Lohse, Detlef

2015-09-01

Particles suspended in turbulent flows are affected by the turbulence and at the same time act back on the flow. The resulting coupling can give rise to rich variability in their dynamics. Here we report experimental results from an investigation of finite-sized buoyant spheres in turbulence. We find that even a marginal reduction in the particle's density from that of the fluid can result in strong modification of its dynamics. In contrast to classical spatial filtering arguments and predictions of particle models, we find that the particle acceleration variance increases with size. We trace this reversed trend back to the growing contribution from wake-induced forces, unaccounted for in current particle models in turbulence. Our findings highlight the need for improved multiphysics based models that account for particle wake effects for a faithful representation of buoyant-sphere dynamics in turbulence.

Tailoring graphene-based electrodes from semiconducting to metallic to increase the energy density in supercapacitors.

PubMed

Vatamanu, Jenel; Ni, Xiaojuan; Liu, Feng; Bedrov, Dmitry

2015-11-20

The semiconducting character of graphene and some carbon-based electrodes can lead to noticeably lower total capacitances and stored energy densities in electric double layer (EDL)capacitors. This paper discusses the chemical and electronic structure modifications that enhance the available energy bands, density of states and quantum capacitance of graphene substrates near the Fermi level, therefore restoring the conducting character of these materials. The doping of graphene with p or n dopants, such as boron and nitrogen atoms, or the introduction of vacancy defects that introduce zigzag edges, can significantly increase the quantum capacitance within the potential range of interest for the energy storage applications by either shifting the Dirac point away from the Fermi level or by eliminating the Dirac point. We show that a combination of doping and vacancies at realistic concentrations is sufficient to increase the capacitance of a graphene-based electrode to within 1 μF cm(−2) from that of a metallic surface.Using a combination of ab initio calculations and classical molecular dynamics simulations we estimate how the changes in the quantum capacitance of these electrode materials affect the total capacitance stored by the open structure EDL capacitors containing room temperature ionic liquid electrolytes.

A classical density functional theory of ionic liquids.

PubMed

Forsman, Jan; Woodward, Clifford E; Trulsson, Martin

2011-04-28

We present a simple, classical density functional approach to the study of simple models of room temperature ionic liquids. Dispersion attractions as well as ion correlation effects and excluded volume packing are taken into account. The oligomeric structure, common to many ionic liquid molecules, is handled by a polymer density functional treatment. The theory is evaluated by comparisons with simulations, with an emphasis on the differential capacitance, an experimentally measurable quantity of significant practical interest.

Dynamic multipopulation and density dependent evolutionary games related to replicator dynamics. A metasimplex concept.

PubMed

Argasinski, Krzysztof

2006-07-01

This paper contains the basic extensions of classical evolutionary games (multipopulation and density dependent models). It is shown that classical bimatrix approach is inconsistent with other approaches because it does not depend on proportion between populations. The main conclusion is that interspecific proportion parameter is important and must be considered in multipopulation models. The paper provides a synthesis of both extensions (a metasimplex concept) which solves the problem intrinsic in the bimatrix model. It allows us to model interactions among any number of subpopulations including density dependence effects. We prove that all modern approaches to evolutionary games are closely related. All evolutionary models (except classical bimatrix approaches) can be reduced to a single population general model by a simple change of variables. Differences between classic bimatrix evolutionary games and a new model which is dependent on interspecific proportion are shown by examples.

Improving experimental phases for strong reflections prior to density modification

DOE Office of Scientific and Technical Information (OSTI.GOV)

Uervirojnangkoorn, Monarin; University of Lübeck, Ratzeburger Allee 160, 23538 Lübeck; Hilgenfeld, Rolf, E-mail: hilgenfeld@biochem.uni-luebeck.de

A genetic algorithm has been developed to optimize the phases of the strongest reflections in SIR/SAD data. This is shown to facilitate density modification and model building in several test cases. Experimental phasing of diffraction data from macromolecular crystals involves deriving phase probability distributions. These distributions are often bimodal, making their weighted average, the centroid phase, improbable, so that electron-density maps computed using centroid phases are often non-interpretable. Density modification brings in information about the characteristics of electron density in protein crystals. In successful cases, this allows a choice between the modes in the phase probability distributions, and the mapsmore » can cross the borderline between non-interpretable and interpretable. Based on the suggestions by Vekhter [Vekhter (2005 ▶), Acta Cryst. D61, 899–902], the impact of identifying optimized phases for a small number of strong reflections prior to the density-modification process was investigated while using the centroid phase as a starting point for the remaining reflections. A genetic algorithm was developed that optimizes the quality of such phases using the skewness of the density map as a target function. Phases optimized in this way are then used in density modification. In most of the tests, the resulting maps were of higher quality than maps generated from the original centroid phases. In one of the test cases, the new method sufficiently improved a marginal set of experimental SAD phases to enable successful map interpretation. A computer program, SISA, has been developed to apply this method for phase improvement in macromolecular crystallography.« less

Classical impurity ion confinement in a toroidal magnetized fusion plasma.

PubMed

Kumar, S T A; Den Hartog, D J; Caspary, K J; Magee, R M; Mirnov, V V; Chapman, B E; Craig, D; Fiksel, G; Sarff, J S

2012-03-23

High-resolution measurements of impurity ion dynamics provide first-time evidence of classical ion confinement in a toroidal, magnetically confined plasma. The density profile evolution of fully stripped carbon is measured in MST reversed-field pinch plasmas with reduced magnetic turbulence to assess Coulomb-collisional transport without the neoclassical enhancement from particle drift effects. The impurity density profile evolves to a hollow shape, consistent with the temperature screening mechanism of classical transport. Corroborating methane pellet injection experiments expose the sensitivity of the impurity particle confinement time to the residual magnetic fluctuation amplitude.

Predicting hydration free energies of amphetamine-type stimulants with a customized molecular model

NASA Astrophysics Data System (ADS)

Li, Jipeng; Fu, Jia; Huang, Xing; Lu, Diannan; Wu, Jianzhong

2016-09-01

Amphetamine-type stimulants (ATS) are a group of incitation and psychedelic drugs affecting the central nervous system. Physicochemical data for these compounds are essential for understanding the stimulating mechanism, for assessing their environmental impacts, and for developing new drug detection methods. However, experimental data are scarce due to tight regulation of such illicit drugs, yet conventional methods to estimate their properties are often unreliable. Here we introduce a tailor-made multiscale procedure for predicting the hydration free energies and the solvation structures of ATS molecules by a combination of first principles calculations and the classical density functional theory. We demonstrate that the multiscale procedure performs well for a training set with similar molecular characteristics and yields good agreement with a testing set not used in the training. The theoretical predictions serve as a benchmark for the missing experimental data and, importantly, provide microscopic insights into manipulating the hydrophobicity of ATS compounds by chemical modifications.

Validation of non-local electron heat conduction model for radiation MHD simulation in magnetized laser plasma

NASA Astrophysics Data System (ADS)

Nagatomo, Hideo; Matsuo, Kazuki; Nicolai, Pilippe; Asahina, Takashi; Fujioka, Shinsuke

2017-10-01

In laser plasma physics, application of an external magnetic field is an attractive method for various research of high energy density physics including fast ignition. Meanwhile, in the high intense laser plasma the behavior of hot electron cannot be ignored. In the radiation hydrodynamic simulation, a classical electron conduction model, Spitzer-Harm model has been used in general. However the model has its limit, and modification of the model is necessary if it is used beyond the application limit. Modified SNB model, which considering the influence of magnetic field is applied to 2-D radiation magnetohydrodynamic code PINOCO. Some experiments related the non-local model are carried out at GXII, Osaka University. In this presentation, these experimental results are shown briefly. And comparison between simulation results considering the non-local electron heat conduction mode are discussed. This study was supported JSPS KAKENHI Grant No. 17K05728.

From direct-space discrepancy functions to crystallographic least squares.

PubMed

Giacovazzo, Carmelo

2015-01-01

Crystallographic least squares are a fundamental tool for crystal structure analysis. In this paper their properties are derived from functions estimating the degree of similarity between two electron-density maps. The new approach leads also to modifications of the standard least-squares procedures, potentially able to improve their efficiency. The role of the scaling factor between observed and model amplitudes is analysed: the concept of unlocated model is discussed and its scattering contribution is combined with that arising from the located model. Also, the possible use of an ancillary parameter, to be associated with the classical weight related to the variance of the observed amplitudes, is studied. The crystallographic discrepancy factors, basic tools often combined with least-squares procedures in phasing approaches, are analysed. The mathematical approach here described includes, as a special case, the so-called vector refinement, used when accurate estimates of the target phases are available.

UC/MALDI-MS analysis of HDL; evidence for density-dependent post-translational modifications

NASA Astrophysics Data System (ADS)

Johnson, Jeffery D.; Henriquez, Ronald R.; Tichy, Shane E.; Russell, David H.; McNeal, Catherine J.; Macfarlane, Ronald D.

2007-12-01

The purpose of this study is to determine whether the nature of the post-translational modifications of the major apolipoproteins of HDL is different for density-distinct subclasses. These subclasses were separated by ultracentrifugation using a novel density-forming solute to yield a high-resolution separation. The serum of two subjects, a control with a normolipidemic profile and a subject with diagnosed cardiovascular disease, was studied. Aliquots of three HDL subclasses were analyzed by MALDI and considerable differences were seen when comparing density-distinct subclasses and also when comparing the two subjects. A detailed analysis of the post-translational modification pattern of apoA-1 shows evidence of considerable protease activity, particularly in the more dense fractions. We conclude that part of the heterogeneity of the population of HDL particles is due to density-dependent protease activity.

Regular black holes from semi-classical down to Planckian size

NASA Astrophysics Data System (ADS)

Spallucci, Euro; Smailagic, Anais

In this paper, we review various models of curvature singularity free black holes (BHs). In the first part of the review, we describe semi-classical solutions of the Einstein equations which, however, contains a “quantum” input through the matter source. We start by reviewing the early model by Bardeen where the metric is regularized by-hand through a short-distance cutoff, which is justified in terms of nonlinear electro-dynamical effects. This toy-model is useful to point-out the common features shared by all regular semi-classical black holes. Then, we solve Einstein equations with a Gaussian source encoding the quantum spread of an elementary particle. We identify, the a priori arbitrary, Gaussian width with the Compton wavelength of the quantum particle. This Compton-Gauss model leads to the estimate of a terminal density that a gravitationally collapsed object can achieve. We identify this density to be the Planck density, and reformulate the Gaussian model assuming this as its peak density. All these models, are physically reliable as long as the BH mass is big enough with respect to the Planck mass. In the truly Planckian regime, the semi-classical approximation breaks down. In this case, a fully quantum BH description is needed. In the last part of this paper, we propose a nongeometrical quantum model of Planckian BHs implementing the Holographic Principle and realizing the “classicalization” scenario recently introduced by Dvali and collaborators. The classical relation between the mass and radius of the BH emerges only in the classical limit, far away from the Planck scale.

Classical confinement and outward convection of impurity ions in the MST RFP

NASA Astrophysics Data System (ADS)

Kumar, S. T. A.; Den Hartog, D. J.; Mirnov, V. V.; Caspary, K. J.; Magee, R. M.; Brower, D. L.; Chapman, B. E.; Craig, D.; Ding, W. X.; Eilerman, S.; Fiksel, G.; Lin, L.; Nornberg, M.; Parke, E.; Reusch, J. A.; Sarff, J. S.

2012-05-01

Impurity ion dynamics measured with simultaneously high spatial and temporal resolution reveal classical ion transport in the reversed-field pinch. The boron, carbon, oxygen, and aluminum impurity ion density profiles are obtained in the Madison Symmetric Torus [R. N. Dexter et al., Fusion Technol. 19, 131 (1991)] using a fast, active charge-exchange-recombination-spectroscopy diagnostic. Measurements are made during improved-confinement plasmas obtained using inductive control of tearing instability to mitigate stochastic transport. At the onset of the transition to improved confinement, the impurity ion density profile becomes hollow, with a slow decay in the core region concurrent with an increase in the outer region, implying an outward convection of impurities. Impurity transport from Coulomb collisions in the reversed-field pinch is classical for all collisionality regimes, and analysis shows that the observed hollow profile and outward convection can be explained by the classical temperature screening mechanism. The profile agrees well with classical expectations. Experiments performed with impurity pellet injection provide further evidence for classical impurity ion confinement.

Electronic modification of Pt via Ti and Se as tolerant cathodes in air-breathing methanol microfluidic fuel cells.

PubMed

Ma, Jiwei; Habrioux, Aurélien; Morais, Cláudia; Alonso-Vante, Nicolas

2014-07-21

We reported herein on the use of tolerant cathode catalysts such as carbon supported Pt(x)Ti(y) and/or Pt(x)Se(y) nanomaterials in an air-breathing methanol microfluidic fuel cell. In order to show the improvement of mixed-reactant fuel cell (MRFC) performances obtained with the developed tolerant catalysts, a classical Pt/C nanomaterial was used for comparison. Using 5 M methanol concentration in a situation where the fuel crossover is 100% (MRFC-mixed reactant fuel cell application), the maximum power density of the fuel cell with a Pt/C cathodic catalyst decreased by 80% in comparison with what is observed in the laminar flow fuel cell (LFFC) configuration. With Pt(x)Ti(y)/C and Pt(x)Se(y)/C cathode nanomaterials, the performance loss was only 55% and 20%, respectively. The evaluation of the tolerant cathode catalysts in an air-breathing microfluidic fuel cell suggests the development of a novel nanometric system that will not be size restricted. These interesting results are the consequence of the high methanol tolerance of these advanced electrocatalysts via surface electronic modification of Pt. Herein we used X-ray photoelectron and in situ FTIR spectroscopies to investigate the origin of the high methanol tolerance on modified Pt catalysts.

Tug-of-war between classical and multicenter bonds in H-(Be)n-H species

NASA Astrophysics Data System (ADS)

Lundell, Katie A.; Boldyrev, Alexander I.

2018-05-01

Quantum chemical calculations were performed for beryllium homocatenated compounds [H-(Be)n-H]. Global minimum structures were found using machine searches (Coalescence Kick method) with density functional theory. Chemical bonding analysis was performed with the Adaptive Natural Density Partitioning method. It was found that H-(Be)2-H and H-(Be)3-H clusters are linear with classical two-center two-electron bonds, while for n > 3, three-dimensional structures are more stable with multicenter bonding. Thus, at n = 4, multicenter bonding wins the tug-of-war vs. the classical bonding.

Improving experimental phases for strong reflections prior to density modification

DOE Office of Scientific and Technical Information (OSTI.GOV)

Uervirojnangkoorn, Monarin; Hilgenfeld, Rolf; Terwilliger, Thomas C.

Experimental phasing of diffraction data from macromolecular crystals involves deriving phase probability distributions. These distributions are often bimodal, making their weighted average, the centroid phase, improbable, so that electron-density maps computed using centroid phases are often non-interpretable. Density modification brings in information about the characteristics of electron density in protein crystals. In successful cases, this allows a choice between the modes in the phase probability distributions, and the maps can cross the borderline between non-interpretable and interpretable. Based on the suggestions by Vekhter [Vekhter (2005), Acta Cryst. D 61, 899–902], the impact of identifying optimized phases for a small numbermore » of strong reflections prior to the density-modification process was investigated while using the centroid phase as a starting point for the remaining reflections. A genetic algorithm was developed that optimizes the quality of such phases using the skewness of the density map as a target function. Phases optimized in this way are then used in density modification. In most of the tests, the resulting maps were of higher quality than maps generated from the original centroid phases. In one of the test cases, the new method sufficiently improved a marginal set of experimental SAD phases to enable successful map interpretation. Lastly, a computer program, SISA, has been developed to apply this method for phase improvement in macromolecular crystallography.« less

Improving experimental phases for strong reflections prior to density modification

DOE PAGES

Uervirojnangkoorn, Monarin; Hilgenfeld, Rolf; Terwilliger, Thomas C.; ...

2013-09-20

Experimental phasing of diffraction data from macromolecular crystals involves deriving phase probability distributions. These distributions are often bimodal, making their weighted average, the centroid phase, improbable, so that electron-density maps computed using centroid phases are often non-interpretable. Density modification brings in information about the characteristics of electron density in protein crystals. In successful cases, this allows a choice between the modes in the phase probability distributions, and the maps can cross the borderline between non-interpretable and interpretable. Based on the suggestions by Vekhter [Vekhter (2005), Acta Cryst. D 61, 899–902], the impact of identifying optimized phases for a small numbermore » of strong reflections prior to the density-modification process was investigated while using the centroid phase as a starting point for the remaining reflections. A genetic algorithm was developed that optimizes the quality of such phases using the skewness of the density map as a target function. Phases optimized in this way are then used in density modification. In most of the tests, the resulting maps were of higher quality than maps generated from the original centroid phases. In one of the test cases, the new method sufficiently improved a marginal set of experimental SAD phases to enable successful map interpretation. Lastly, a computer program, SISA, has been developed to apply this method for phase improvement in macromolecular crystallography.« less

Surface Characterization Techniques: An Overview

NASA Technical Reports Server (NTRS)

Miyoshi, Kazuhisa

2002-01-01

To understand the benefits that surface modifications provide, and ultimately to devise better ones, it is necessary to study the physical, mechanical, and chemical changes they cause. This chapter surveys classical and leading-edge developments in surface structure and property characterization methodologies. The primary emphases are on the use of these techniques as they relate to surface modifications, thin films and coatings, and tribological engineering surfaces and on the implications rather than the instrumentation.

Finite element solution of torsion and other 2-D Poisson equations

NASA Technical Reports Server (NTRS)

Everstine, G. C.

1982-01-01

The NASTRAN structural analysis computer program may be used, without modification, to solve two dimensional Poisson equations such as arise in the classical Saint Venant torsion problem. The nonhomogeneous term (the right-hand side) in the Poisson equation can be handled conveniently by specifying a gravitational load in a "structural" analysis. The use of an analogy between the equations of elasticity and those of classical mathematical physics is summarized in detail.

Antibacterial Drug Releasing Materials by Post-Polymerization Surface Modification

NASA Astrophysics Data System (ADS)

Chng, Shuyun; Moloney, Mark G.; Wu, Linda Y. L.

Functional materials are available by the post-polymerization surface modification of diverse polymers in a three-step process mediated, firstly, by carbene insertion chemistry, secondly, by diazonium coupling, and thirdly by modification with a remotely tethered spiropyran unit, and these materials may be used for the reversible binding and release of Penicillin V. Surface loading densities of up to 0.19mmol/g polymer are achievable, leading to materials with higher loading densities and release behavior relative to unmodified controls, and observable antibacterial biocidal activity.

The Expanding Landscape of the Thiol Redox Proteome*

PubMed Central

Yang, Jing; Carroll, Kate S.; Liebler, Daniel C.

2016-01-01

Cysteine occupies a unique place in protein chemistry. The nucleophilic thiol group allows cysteine to undergo a broad range of redox modifications beyond classical thiol-disulfide redox equilibria, including S-sulfenylation (-SOH), S-sulfinylation (-SO2H), S-sulfonylation (-SO3H), S-nitrosylation (-SNO), S-sulfhydration (-SSH), S-glutathionylation (-SSG), and others. Emerging evidence suggests that these post-translational modifications (PTM) are important in cellular redox regulation and protection against oxidative damage. Identification of protein targets of thiol redox modifications is crucial to understanding their roles in biology and disease. However, analysis of these highly labile and dynamic modifications poses challenges. Recent advances in the design of probes for thiol redox forms, together with innovative mass spectrometry based chemoproteomics methods make it possible to perform global, site-specific, and quantitative analyses of thiol redox modifications in complex proteomes. Here, we review chemical proteomic strategies used to expand the landscape of thiol redox modifications. PMID:26518762

Double the dates and go for Bayes - Impacts of model choice, dating density and quality on chronologies

NASA Astrophysics Data System (ADS)

Blaauw, Maarten; Christen, J. Andrés; Bennett, K. D.; Reimer, Paula J.

2018-05-01

Reliable chronologies are essential for most Quaternary studies, but little is known about how age-depth model choice, as well as dating density and quality, affect the precision and accuracy of chronologies. A meta-analysis suggests that most existing late-Quaternary studies contain fewer than one date per millennium, and provide millennial-scale precision at best. We use existing and simulated sediment cores to estimate what dating density and quality are required to obtain accurate chronologies at a desired precision. For many sites, a doubling in dating density would significantly improve chronologies and thus their value for reconstructing and interpreting past environmental changes. Commonly used classical age-depth models stop becoming more precise after a minimum dating density is reached, but the precision of Bayesian age-depth models which take advantage of chronological ordering continues to improve with more dates. Our simulations show that classical age-depth models severely underestimate uncertainty and are inaccurate at low dating densities, and also perform poorly at high dating densities. On the other hand, Bayesian age-depth models provide more realistic precision estimates, including at low to average dating densities, and are much more robust against dating scatter and outliers. Indeed, Bayesian age-depth models outperform classical ones at all tested dating densities, qualities and time-scales. We recommend that chronologies should be produced using Bayesian age-depth models taking into account chronological ordering and based on a minimum of 2 dates per millennium.

Modification of the classical Lancefield assay of group A streptococcal killing to reduce inter-donor variation.

PubMed

Reglinski, Mark; Lynskey, Nicola N; Sriskandan, Shiranee

2016-05-01

The lack of a surrogate-of-immunity assay presents a major barrier to Streptococcus pyogenes research. Modification of the Lancefield assay to include an antibody digestion step reduced inter-donor variation and permitted detection of the anti-streptococcal activity of intravenous immunoglobulin and convalescent serum, thus facilitating retrospective evaluation of immunity using stored samples. Copyright © 2016 The Authors. Published by Elsevier B.V. All rights reserved.

Atomic-Scale Lightning Rod Effect in Plasmonic Picocavities: A Classical View to a Quantum Effect.

PubMed

Urbieta, Mattin; Barbry, Marc; Zhang, Yao; Koval, Peter; Sánchez-Portal, Daniel; Zabala, Nerea; Aizpurua, Javier

2018-01-23

Plasmonic gaps are known to produce nanoscale localization and enhancement of optical fields, providing small effective mode volumes of about a few hundred nm 3 . Atomistic quantum calculations based on time-dependent density functional theory reveal the effect of subnanometric localization of electromagnetic fields due to the presence of atomic-scale features at the interfaces of plasmonic gaps. Using a classical model, we explain this as a nonresonant lightning rod effect at the atomic scale that produces an extra enhancement over that of the plasmonic background. The near-field distribution of atomic-scale hot spots around atomic features is robust against dynamical screening and spill-out effects and follows the potential landscape determined by the electron density around the atomic sites. A detailed comparison of the field distribution around atomic hot spots from full quantum atomistic calculations and from the local classical approach considering the geometrical profile of the atoms' electronic density validates the use of a classical framework to determine the effective mode volume in these extreme subnanometric optical cavities. This finding is of practical importance for the community of surface-enhanced molecular spectroscopy and quantum nanophotonics, as it provides an adequate description of the local electromagnetic fields around atomic-scale features with use of simplified classical methods.

The computational nature of memory modification.

PubMed

Gershman, Samuel J; Monfils, Marie-H; Norman, Kenneth A; Niv, Yael

2017-03-15

Retrieving a memory can modify its influence on subsequent behavior. We develop a computational theory of memory modification, according to which modification of a memory trace occurs through classical associative learning, but which memory trace is eligible for modification depends on a structure learning mechanism that discovers the units of association by segmenting the stream of experience into statistically distinct clusters (latent causes). New memories are formed when the structure learning mechanism infers that a new latent cause underlies current sensory observations. By the same token, old memories are modified when old and new sensory observations are inferred to have been generated by the same latent cause. We derive this framework from probabilistic principles, and present a computational implementation. Simulations demonstrate that our model can reproduce the major experimental findings from studies of memory modification in the Pavlovian conditioning literature.

[Spatial distribution pattern of Chilo suppressalis analyzed by classical method and geostatistics].

PubMed

Yuan, Zheming; Fu, Wei; Li, Fangyi

2004-04-01

Two original samples of Chilo suppressalis and their grid, random and sequence samples were analyzed by classical method and geostatistics to characterize the spatial distribution pattern of C. suppressalis. The limitations of spatial distribution analysis with classical method, especially influenced by the original position of grid, were summarized rather completely. On the contrary, geostatistics characterized well the spatial distribution pattern, congregation intensity and spatial heterogeneity of C. suppressalis. According to geostatistics, the population was up to Poisson distribution in low density. As for higher density population, its distribution was up to aggregative, and the aggregation intensity and dependence range were 0.1056 and 193 cm, respectively. Spatial heterogeneity was also found in the higher density population. Its spatial correlativity in line direction was more closely than that in row direction, and the dependence ranges in line and row direction were 115 and 264 cm, respectively.

Correlations and sum rules in a half-space for a quantum two-dimensional one-component plasma

NASA Astrophysics Data System (ADS)

Jancovici, B.; Šamaj, L.

2007-05-01

This paper is the continuation of a previous one (Šamaj and Jancovici, 2007 J. Stat. Mech. P02002); for a nearly classical quantum fluid in a half-space bounded by a plain plane hard wall (no image forces), we had generalized the Wigner Kirkwood expansion of the equilibrium statistical quantities in powers of Planck's constant \\hbar . As a model system for a more detailed study, we consider the quantum two-dimensional one-component plasma: a system of charged particles of one species, interacting through the logarithmic Coulomb potential in two dimensions, in a uniformly charged background of opposite sign, such that the total charge vanishes. The corresponding classical system is exactly solvable in a variety of geometries, including the present one of a half-plane, when βe2 = 2, where β is the inverse temperature and e is the charge of a particle: all the classical n-body densities are known. In the present paper, we have calculated the expansions of the quantum density profile and truncated two-body density up to order \\hbar ^2 (instead of only to order \\hbar as in the previous paper). These expansions involve the classical n-body densities up to n = 4; thus we obtain exact expressions for these quantum expansions in this special case. For the quantum one-component plasma, two sum rules involving the truncated two-body density (and, for one of them, the density profile) have been derived, a long time ago, by using heuristic macroscopic arguments: one sum rule concerns the asymptotic form along the wall of the truncated two-body density; the other one concerns the dipole moment of the structure factor. In the two-dimensional case at βe2 = 2, we now have explicit expressions up to order \\hbar^2 for these two quantum densities; thus we can microscopically check the sum rules at this order. The checks are positive, reinforcing the idea that the sum rules are correct.

Wigner phase space distribution via classical adiabatic switching

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bose, Amartya; Makri, Nancy; Department of Physics, University of Illinois, 1110 W. Green Street, Urbana, Illinois 61801

2015-09-21

Evaluation of the Wigner phase space density for systems of many degrees of freedom presents an extremely demanding task because of the oscillatory nature of the Fourier-type integral. We propose a simple and efficient, approximate procedure for generating the Wigner distribution that avoids the computational difficulties associated with the Wigner transform. Starting from a suitable zeroth-order Hamiltonian, for which the Wigner density is available (either analytically or numerically), the phase space distribution is propagated in time via classical trajectories, while the perturbation is gradually switched on. According to the classical adiabatic theorem, each trajectory maintains a constant action if themore » perturbation is switched on infinitely slowly. We show that the adiabatic switching procedure produces the exact Wigner density for harmonic oscillator eigenstates and also for eigenstates of anharmonic Hamiltonians within the Wentzel-Kramers-Brillouin (WKB) approximation. We generalize the approach to finite temperature by introducing a density rescaling factor that depends on the energy of each trajectory. Time-dependent properties are obtained simply by continuing the integration of each trajectory under the full target Hamiltonian. Further, by construction, the generated approximate Wigner distribution is invariant under classical propagation, and thus, thermodynamic properties are strictly preserved. Numerical tests on one-dimensional and dissipative systems indicate that the method produces results in very good agreement with those obtained by full quantum mechanical methods over a wide temperature range. The method is simple and efficient, as it requires no input besides the force fields required for classical trajectory integration, and is ideal for use in quasiclassical trajectory calculations.« less

Iterative model building, structure refinement and density modification with the PHENIX AutoBuild wizard.

PubMed

Terwilliger, Thomas C; Grosse-Kunstleve, Ralf W; Afonine, Pavel V; Moriarty, Nigel W; Zwart, Peter H; Hung, Li Wei; Read, Randy J; Adams, Paul D

2008-01-01

The PHENIX AutoBuild wizard is a highly automated tool for iterative model building, structure refinement and density modification using RESOLVE model building, RESOLVE statistical density modification and phenix.refine structure refinement. Recent advances in the AutoBuild wizard and phenix.refine include automated detection and application of NCS from models as they are built, extensive model-completion algorithms and automated solvent-molecule picking. Model-completion algorithms in the AutoBuild wizard include loop building, crossovers between chains in different models of a structure and side-chain optimization. The AutoBuild wizard has been applied to a set of 48 structures at resolutions ranging from 1.1 to 3.2 A, resulting in a mean R factor of 0.24 and a mean free R factor of 0.29. The R factor of the final model is dependent on the quality of the starting electron density and is relatively independent of resolution.

Microscopic mechanism of amino silicone oil modification and modification effect with different amino group contents based on molecular dynamics simulation

NASA Astrophysics Data System (ADS)

He, Liping; Li, Wenjun; Chen, Dachuan; Yuan, Jianmin; Lu, Gang; Zhou, Dianwu

2018-05-01

The microscopic mechanism of amino silicone oil (ASO) modification of natural fiber was investigated for the first time using molecular dynamics (MD) simulation at the atomic and molecular levels. The MD simulation results indicated that the ASO molecular interacted with the cellulose molecular within the natural fiber, mainly by intermolecular forces of Nsbnd Hsbnd O and Osbnd Hsbnd N hydrogen bonds and the molecular chain of ASO absorbed onto the natural fiber in a selective orientation, i.e., the hydrophobic alkyl groups (sbnd CnH2n+1) project outward and the polar amino groups (sbnd NH2) point to the surface of natural fiber. Consequently, the ASO modification changed the surface characteristic of natural fiber from hydrophilic to hydrophobic. Furthermore, the modification effects of the ASO modification layer with different amino group contents (m:n ratio) were also evaluated in this study by calculating the binding energy between the ASO modifier and natural fiber, and the cohesive energy density and free volume of the ASO modification layer. The results showed that the binding energy reached a maximum when the m:n ratio of ASO was of 8:4, suggesting that a good bonding strength was achieved at this m:n ratio. It was also found that the cohesive energy density enhanced with the increase in the amino group content, and the higher the cohesive energy density, the easier the formation of the ASO modification layer. However, the fraction free volume decreased with the increase in the amino group content. This is good for improving the water-proof property of natural fiber. The present work can provide an effective method for predicting the modification effects and designing the optimized m:n ratio of ASO modification.

Evaluation of three simple direct or indirect carbonyl detection methods for characterization of oxidative modifications of proteins.

PubMed

Vásquez-Garzón, Verónica R; Rouimi, Patrick; Jouanin, Isabelle; Waeg, Georg; Zarkovic, Neven; Villa-Treviño, Saul; Guéraud, Françoise

2012-05-01

Among disruptions induced by oxidative stress, modifications of proteins, particularly irreversible carbonylation, are associated with the development of several diseases, including cardiovascular diseases, neurodegenerative diseases, and cancer. Carbonylation of proteins can occur directly or indirectly through the adduction of lipid oxidation products. In this study, three classical and easy-to-perform techniques to detect direct or indirect carbonylation of proteins were compared. A model protein apomyoglobin and a complex mixture of rat liver cytosolic proteins were exposed to cumene hydroperoxide oxidation or adduction to the lipid peroxidation product 4-hydroxynonenal in order to test direct or indirect carbonylation, respectively. The technique using a specific anti-4-hydroxynonenal-histidine adduct antibody was effective to detect in vitro modification of model apomyoglobin and cytosolic proteins by 4-hydroxynonenal but not by direct carbonylation which was achieved by techniques using biotin-coupled hydrazide or dinitrophenylhydrazine derivatization of carbonyls. Sequential use of these methods enabled the detection of both direct and indirect carbonyl modification in proteins, although constitutively biotinylated proteins were detected by biotin-hydrazide. Although rather classical and efficient, methods for carbonyl detection on proteins in oxidative stress studies may be biased by some artifactual detections and complicated by proteins multimerizations. The use of more and more specific available antibodies is recommended to complete detection of lipid peroxidation product adducts on proteins.

[A variant of island flaps for the covering of pressure sores: the hatchet flap. Apropos of 31 cases].

PubMed

Quillot, M; Lodde, J P; Pegorier, O; Reynaud, J P; Cormerais, A

1994-08-01

The authors propose a modification of the classical design of island flaps for cover of pressure sores, applied to gluteus maximus and tensor fascia lata muscles: the hatchet flap. 31 flaps have been used including 13 gluteus maximus superior flaps for sacral pressure sores, 9 gluteal inferior flaps for ischial pressure sores and 9 tensor fascia lata flaps for trochanteric pressure sores. A small partial necrosis and two cases of sepsis were observed in this series, but did not require surgical revision. The authors emphasize the value of this modification of the classical flap design, which preserves an even better musculocutaneous capital in these patients, who are often already multi-operated. The very rapid recovery of patients supports the authors' application of hatchet flaps to the surgery of pressure sores, and suggests the extension to other musculocutaneous flaps in the future.

Dill: an algorithm and a symbolic software package for doing classical supersymmetry calculations

NASA Astrophysics Data System (ADS)

Luc̆ić, Vladan

1995-11-01

An algorithm is presented that formalizes different steps in a classical Supersymmetric (SUSY) calculation. Based on the algorithm Dill, a symbolic software package, that can perform the calculations, is developed in the Mathematica programming language. While the algorithm is quite general, the package is created for the 4 - D, N = 1 model. Nevertheless, with little modification, the package could be used for other SUSY models. The package has been tested and some of the results are presented.

Carbohydrate Metabolism in Archaea: Current Insights into Unusual Enzymes and Pathways and Their Regulation

PubMed Central

Esser, Dominik; Rauch, Bernadette

2014-01-01

SUMMARY The metabolism of Archaea, the third domain of life, resembles in its complexity those of Bacteria and lower Eukarya. However, this metabolic complexity in Archaea is accompanied by the absence of many “classical” pathways, particularly in central carbohydrate metabolism. Instead, Archaea are characterized by the presence of unique, modified variants of classical pathways such as the Embden-Meyerhof-Parnas (EMP) pathway and the Entner-Doudoroff (ED) pathway. The pentose phosphate pathway is only partly present (if at all), and pentose degradation also significantly differs from that known for bacterial model organisms. These modifications are accompanied by the invention of “new,” unusual enzymes which cause fundamental consequences for the underlying regulatory principles, and classical allosteric regulation sites well established in Bacteria and Eukarya are lost. The aim of this review is to present the current understanding of central carbohydrate metabolic pathways and their regulation in Archaea. In order to give an overview of their complexity, pathway modifications are discussed with respect to unusual archaeal biocatalysts, their structural and mechanistic characteristics, and their regulatory properties in comparison to their classic counterparts from Bacteria and Eukarya. Furthermore, an overview focusing on hexose metabolic, i.e., glycolytic as well as gluconeogenic, pathways identified in archaeal model organisms is given. Their energy gain is discussed, and new insights into different levels of regulation that have been observed so far, including the transcript and protein levels (e.g., gene regulation, known transcription regulators, and posttranslational modification via reversible protein phosphorylation), are presented. PMID:24600042

Non-classicality criteria: Glauber-Sudarshan P function and Mandel ? parameter

NASA Astrophysics Data System (ADS)

Alexanian, Moorad

2018-01-01

We calculate exactly the quantum mechanical, temporal Wigner quasiprobability density for a single-mode, degenerate parametric amplifier for a system in the Gaussian state, viz., a displaced-squeezed thermal state. The Wigner function allows us to calculate the fluctuations in photon number and the quadrature variance. We contrast the difference between the non-classicality criteria, which is independent of the displacement parameter ?, based on the Glauber-Sudarshan quasiprobability distribution ? and the classical/non-classical behaviour of the Mandel ? parameter, which depends strongly on ?. We find a phase transition as a function of ? such that at the critical point ?, ?, as a function of ?, goes from strictly classical, for ?, to a mixed classical/non-classical behaviour, for ?.

Improvements in continuum modeling for biomolecular systems

NASA Astrophysics Data System (ADS)

Yu, Qiao; Ben-Zhuo, Lu

2016-01-01

Modeling of biomolecular systems plays an essential role in understanding biological processes, such as ionic flow across channels, protein modification or interaction, and cell signaling. The continuum model described by the Poisson- Boltzmann (PB)/Poisson-Nernst-Planck (PNP) equations has made great contributions towards simulation of these processes. However, the model has shortcomings in its commonly used form and cannot capture (or cannot accurately capture) some important physical properties of the biological systems. Considerable efforts have been made to improve the continuum model to account for discrete particle interactions and to make progress in numerical methods to provide accurate and efficient simulations. This review will summarize recent main improvements in continuum modeling for biomolecular systems, with focus on the size-modified models, the coupling of the classical density functional theory and the PNP equations, the coupling of polar and nonpolar interactions, and numerical progress. Project supported by the National Natural Science Foundation of China (Grant No. 91230106) and the Chinese Academy of Sciences Program for Cross & Cooperative Team of the Science & Technology Innovation.

Unravelling Some of the Structure-Property Relationships in Graphene Oxide at Low Degree of Oxidation.

PubMed

Savazzi, Filippo; Risplendi, Francesca; Mallia, Giuseppe; Harrison, Nicholas M; Cicero, Giancarlo

2018-04-05

Graphene oxide (GO) is a versatile 2D material whose properties can be tuned by changing the type and concentration of oxygen-containing functional groups attached to its surface. However, a detailed knowledge of the dependence of the chemo/physical features of this material on its chemical composition is largely unknown. We combine classical molecular dynamics and density functional theory simulations to predict the structural and electronic properties of GO at low degree of oxidation and suggest a revision of the Lerf-Klinowski model. We find that layer deformation is larger for samples containing high concentrations of epoxy groups and that correspondingly the band gap increases. Targeted chemical modification of the GO surface appears to be an effective route to tailor the electronic properties of the monolayer for given applications. Our simulations also show that the chemical shift of the C-1s XPS peak allows one to unambiguously characterize GO composition, resolving the peak attribution  uncertainty often encountered in experiments.

The Biharmonic Oscillator and Asymmetric Linear Potentials: From Classical Trajectories to Momentum-Space Probability Densities in the Extreme Quantum Limit

ERIC Educational Resources Information Center

Ruckle, L. J.; Belloni, M.; Robinett, R. W.

2012-01-01

The biharmonic oscillator and the asymmetric linear well are two confining power-law-type potentials for which complete bound-state solutions are possible in both classical and quantum mechanics. We examine these problems in detail, beginning with studies of their trajectories in position and momentum space, evaluation of the classical probability…

Wood densitometry in 17th and 18th century Dutch, German, Austrian and French violins, compared to classical Cremonese and modern violins.

PubMed

Stoel, Berend C; Borman, Terry M; de Jongh, Ronald

2012-01-01

Classical violins produced by makers such as Antonio Stradivari and Guarneri del Gesu have long been considered the epitome of the luthier's art and the expressive tool of choice for the most celebrated violinists. It has been speculated these makers had access to wood that was unique in some way and that this was responsible for their acclaimed tonal characteristics. In an attempt to discern whether the above conjecture is true, we analyzed 17 modern and classical Dutch, German, Austrian and French violins by wood densitometry using computed tomography and correlated these results with our previous study of modern and Cremonese violins; in all studying 30 instruments of the violin family. In order to make this comparison possible we developed methods to cross calibrate results from different CT manufacturers using calibration wood pieces. We found no significant differences in median densities between modern and classical violins, or between classical violins from different origins. These results suggest that it is unlikely classical Cremonese makers had access to wood with significantly different wood density characteristics than that available to contemporaneous or modern makers.

The computational nature of memory modification

PubMed Central

Gershman, Samuel J; Monfils, Marie-H; Norman, Kenneth A; Niv, Yael

2017-01-01

Retrieving a memory can modify its influence on subsequent behavior. We develop a computational theory of memory modification, according to which modification of a memory trace occurs through classical associative learning, but which memory trace is eligible for modification depends on a structure learning mechanism that discovers the units of association by segmenting the stream of experience into statistically distinct clusters (latent causes). New memories are formed when the structure learning mechanism infers that a new latent cause underlies current sensory observations. By the same token, old memories are modified when old and new sensory observations are inferred to have been generated by the same latent cause. We derive this framework from probabilistic principles, and present a computational implementation. Simulations demonstrate that our model can reproduce the major experimental findings from studies of memory modification in the Pavlovian conditioning literature. DOI: http://dx.doi.org/10.7554/eLife.23763.001 PMID:28294944

Classical density functional theory and Monte Carlo simulation study of electric double layer in the vicinity of a cylindrical electrode

NASA Astrophysics Data System (ADS)

Zhou, Shiqi; Lamperski, Stanisław; Sokołowska, Marta

2017-07-01

We have performed extensive Monte-Carlo simulations and classical density functional theory (DFT) calculations of the electrical double layer (EDL) near a cylindrical electrode in a primitive model (PM) modified by incorporating interionic dispersion interactions. It is concluded that (i) in general, an unsophisticated use of the mean field (MF) approximation for the interionic dispersion interactions does not distinctly worsen the classical DFT performance, even if the salt ions considered are highly asymmetrical in size (3:1) and charge (5:1), the bulk molar concentration considered is high up to a total bulk ion packing fraction of 0.314, and the surface charge density of up to 0.5 C m-2. (ii) More specifically, considering the possible noises in the simulation, the local volume charge density profiles are the most accurately predicted by the classical DFT in all situations, and the co- and counter-ion singlet distributions are also rather accurately predicted; whereas the mean electrostatic potential profile is relatively less accurately predicted due to an integral amplification of minor inaccuracy of the singlet distributions. (iii) It is found that the layered structure of the co-ion distribution is abnormally possible only if the surface charge density is high enough (for example 0.5 C m-2) moreover, the co-ion valence abnormally influences the peak height of the first counter-ion layer, which decreases with the former. (iv) Even if both the simulation and DFT indicate an insignificant contribution of the interionic dispersion interaction to the above three ‘local’ quantities, it is clearly shown by the classical DFT that the interionic dispersion interaction does significantly influence a ‘global’ quantity like the cylinder surface-aqueous electrolyte interfacial tension, and this may imply the role of the interionic dispersion interaction in explaining the specific Hofmeister effects. We elucidate all of the above observations based on the arguments from the liquid state theory and at the molecular scale.

Solitons and ionospheric modification

NASA Technical Reports Server (NTRS)

Sheerin, J. P.; Nicholson, D. R.; Payne, G. L.; Hansen, P. J.; Weatherall, J. C.; Goldman, M. V.

1982-01-01

The possibility of Langmuir soliton formation and collapse during ionospheric modification is investigated. Parameters characterizing former facilities, existing facilities, and planned facilities are considered, using a combination of analytical and numerical techniques. At a spatial location corresponding to the exact classical reflection point of the modifier wave, the Langmuir wave evolution is found to be dominated by modulational instability followed by soliton formation and three-dimensional collapse. The earth's magnetic field is found to affect the shape of the collapsing soliton. These results provide an alternative explanation for some recent observations.

Force-field functor theory: classical force-fields which reproduce equilibrium quantum distributions

PubMed Central

Babbush, Ryan; Parkhill, John; Aspuru-Guzik, Alán

2013-01-01

Feynman and Hibbs were the first to variationally determine an effective potential whose associated classical canonical ensemble approximates the exact quantum partition function. We examine the existence of a map between the local potential and an effective classical potential which matches the exact quantum equilibrium density and partition function. The usefulness of such a mapping rests in its ability to readily improve Born-Oppenheimer potentials for use with classical sampling. We show that such a map is unique and must exist. To explore the feasibility of using this result to improve classical molecular mechanics, we numerically produce a map from a library of randomly generated one-dimensional potential/effective potential pairs then evaluate its performance on independent test problems. We also apply the map to simulate liquid para-hydrogen, finding that the resulting radial pair distribution functions agree well with path integral Monte Carlo simulations. The surprising accessibility and transferability of the technique suggest a quantitative route to adapting Born-Oppenheimer potentials, with a motivation similar in spirit to the powerful ideas and approximations of density functional theory. PMID:24790954

An investigation of student understanding of classical ideas related to quantum mechanics: Potential energy diagrams and spatial probability density

NASA Astrophysics Data System (ADS)

Stephanik, Brian Michael

This dissertation describes the results of two related investigations into introductory student understanding of ideas from classical physics that are key elements of quantum mechanics. One investigation probes the extent to which students are able to interpret and apply potential energy diagrams (i.e., graphs of potential energy versus position). The other probes the extent to which students are able to reason classically about probability and spatial probability density. The results of these investigations revealed significant conceptual and reasoning difficulties that students encounter with these topics. The findings guided the design of instructional materials to address the major problems. Results from post-instructional assessments are presented that illustrate the impact of the curricula on student learning.

Density-functional theory simulation of large quantum dots

NASA Astrophysics Data System (ADS)

Jiang, Hong; Baranger, Harold U.; Yang, Weitao

2003-10-01

Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. Here an efficient method for the simulation of quantum dots using density-function theory is developed; it includes the particle-in-the-box representation of the Kohn-Sham orbitals, an efficient conjugate-gradient method to directly minimize the total energy, a Fourier convolution approach for the calculation of the Hartree potential, and a simplified multigrid technique to accelerate the convergence. We test the methodology in a two-dimensional model system and show that numerical studies of large quantum dots with several hundred electrons become computationally affordable. In the noninteracting limit, the classical dynamics of the system we study can be continuously varied from integrable to fully chaotic. The qualitative difference in the noninteracting classical dynamics has an effect on the quantum properties of the interacting system: integrable classical dynamics leads to higher-spin states and a broader distribution of spacing between Coulomb blockade peaks.

Iterative model building, structure refinement and density modification with the PHENIX AutoBuild wizard

PubMed Central

Terwilliger, Thomas C.; Grosse-Kunstleve, Ralf W.; Afonine, Pavel V.; Moriarty, Nigel W.; Zwart, Peter H.; Hung, Li-Wei; Read, Randy J.; Adams, Paul D.

2008-01-01

The PHENIX AutoBuild wizard is a highly automated tool for iterative model building, structure refinement and density modification using RESOLVE model building, RESOLVE statistical density modification and phenix.refine structure refinement. Recent advances in the AutoBuild wizard and phenix.refine include automated detection and application of NCS from models as they are built, extensive model-completion algorithms and automated solvent-molecule picking. Model-completion algorithms in the AutoBuild wizard include loop building, crossovers between chains in different models of a structure and side-chain optimization. The AutoBuild wizard has been applied to a set of 48 structures at resolutions ranging from 1.1 to 3.2 Å, resulting in a mean R factor of 0.24 and a mean free R factor of 0.29. The R factor of the final model is dependent on the quality of the starting electron density and is relatively independent of resolution. PMID:18094468

Coma of modified Gregorian and Cassegrainian mirror systems

NASA Technical Reports Server (NTRS)

Jones, R. T.

1976-01-01

The equivalence of the classical Newtonian, Cassegrainian, and Gregorian mirror systems with respect to the first two Seidel aberrations is rederived by means of a simple congruence. The effects of arbitrary small modifications of the two mirror systems are then studied and general formulas are derived for the effects of such modifications on the spherical aberration and coma. Spherical aberration is corrected to the third order if the amount of glass removed from one surface is replaced at the corresponding zone of the other surface. Modifications in which one surface is made spherical while the other is adjusted to eliminate spherical aberration result in large increases of coma for systems having the usual amplifying ratios.

Positions for percutaneous nephrolithotomy: Thirty-five years of evolution

PubMed Central

Karaolides, Theocharis; Moraitis, Konstantinos; Bach, Christian; Masood, Junaid; Buchholz, Noor

2012-01-01

Objectives To present the chronological development of the different positions described for percutaneous nephrolithotomy (PCNL), in an attempt to identify the reasons for their development and to highlight their specific advantages and disadvantages. Methods Previous reports were identified by a non-systematic search of Medline and Scopus. Results The classic prone position for PCNL was first described in 1976. The technique was gradually standardised and PCNL with the patient prone became the generally accepted standard approach. In the next 35 years many other positions were described, with the patient placed prone, lateral or supine in various modifications. Modifications of the classic prone position in the early 1990s aimed to provide the option of a simultaneous retrograde approach during the procedure. As PCNL became more popular the lateral position was first described in 1994, to allow the application of PCNL to patients who were unable to tolerate being prone because of their body habitus. The supine position for percutaneous access was originally described even before 1990, but become more popular after 2007 when the Galdakao modification was reported. Several other modifications of the supine position have been described, with the latest being the flank-free modified supine position, which allows the best exposure of the flank among the supine positions. Each position has its specific advantages and disadvantages. Conclusion Urologists who perform PCNL should be familiar with the differences in the positions and be able to use the method appropriate to each case. PMID:26558042

Comparison of Molecular Dynamics with Classical Density Functional and Poisson–Boltzmann Theories of the Electric Double Layer in Nanochannels

PubMed Central

2012-01-01

Comparisons are made among Molecular Dynamics (MD), Classical Density Functional Theory (c-DFT), and Poisson–Boltzmann (PB) modeling of the electric double layer (EDL) for the nonprimitive three component model (3CM) in which the two ion species and solvent molecules are all of finite size. Unlike previous comparisons between c-DFT and Monte Carlo (MC), the present 3CM incorporates Lennard-Jones interactions rather than hard-sphere and hard-wall repulsions. c-DFT and MD results are compared over normalized surface charges ranging from 0.2 to 1.75 and bulk ion concentrations from 10 mM to 1 M. Agreement between the two, assessed by electric surface potential and ion density profiles, is found to be quite good. Wall potentials predicted by PB begin to depart significantly from c-DFT and MD for charge densities exceeding 0.3. Successive layers are observed to charge in a sequential manner such that the solvent becomes fully excluded from each layer before the onset of the next layer. Ultimately, this layer filling phenomenon results in fluid structures, Debye lengths, and electric surface potentials vastly different from the classical PB predictions. PMID:23316120

Generalized Maximum Entropy

NASA Technical Reports Server (NTRS)

Cheeseman, Peter; Stutz, John

2005-01-01

A long standing mystery in using Maximum Entropy (MaxEnt) is how to deal with constraints whose values are uncertain. This situation arises when constraint values are estimated from data, because of finite sample sizes. One approach to this problem, advocated by E.T. Jaynes [1], is to ignore this uncertainty, and treat the empirically observed values as exact. We refer to this as the classic MaxEnt approach. Classic MaxEnt gives point probabilities (subject to the given constraints), rather than probability densities. We develop an alternative approach that assumes that the uncertain constraint values are represented by a probability density {e.g: a Gaussian), and this uncertainty yields a MaxEnt posterior probability density. That is, the classic MaxEnt point probabilities are regarded as a multidimensional function of the given constraint values, and uncertainty on these values is transmitted through the MaxEnt function to give uncertainty over the MaXEnt probabilities. We illustrate this approach by explicitly calculating the generalized MaxEnt density for a simple but common case, then show how this can be extended numerically to the general case. This paper expands the generalized MaxEnt concept introduced in a previous paper [3].

A density functional approach to ferrogels

NASA Astrophysics Data System (ADS)

Cremer, P.; Heinen, M.; Menzel, A. M.; Löwen, H.

2017-07-01

Ferrogels consist of magnetic colloidal particles embedded in an elastic polymer matrix. As a consequence, their structural and rheological properties are governed by a competition between magnetic particle-particle interactions and mechanical matrix elasticity. Typically, the particles are permanently fixed within the matrix, which makes them distinguishable by their positions. Over time, particle neighbors do not change due to the fixation by the matrix. Here we present a classical density functional approach for such ferrogels. We map the elastic matrix-induced interactions between neighboring colloidal particles distinguishable by their positions onto effective pairwise interactions between indistinguishable particles similar to a ‘pairwise pseudopotential’. Using Monte-Carlo computer simulations, we demonstrate for one-dimensional dipole-spring models of ferrogels that this mapping is justified. We then use the pseudopotential as an input into classical density functional theory of inhomogeneous fluids and predict the bulk elastic modulus of the ferrogel under various conditions. In addition, we propose the use of an ‘external pseudopotential’ when one switches from the viewpoint of a one-dimensional dipole-spring object to a one-dimensional chain embedded in an infinitely extended bulk matrix. Our mapping approach paves the way to describe various inhomogeneous situations of ferrogels using classical density functional concepts of inhomogeneous fluids.

Quantum formalism for classical statistics

NASA Astrophysics Data System (ADS)

Wetterich, C.

2018-06-01

In static classical statistical systems the problem of information transport from a boundary to the bulk finds a simple description in terms of wave functions or density matrices. While the transfer matrix formalism is a type of Heisenberg picture for this problem, we develop here the associated Schrödinger picture that keeps track of the local probabilistic information. The transport of the probabilistic information between neighboring hypersurfaces obeys a linear evolution equation, and therefore the superposition principle for the possible solutions. Operators are associated to local observables, with rules for the computation of expectation values similar to quantum mechanics. We discuss how non-commutativity naturally arises in this setting. Also other features characteristic of quantum mechanics, such as complex structure, change of basis or symmetry transformations, can be found in classical statistics once formulated in terms of wave functions or density matrices. We construct for every quantum system an equivalent classical statistical system, such that time in quantum mechanics corresponds to the location of hypersurfaces in the classical probabilistic ensemble. For suitable choices of local observables in the classical statistical system one can, in principle, compute all expectation values and correlations of observables in the quantum system from the local probabilistic information of the associated classical statistical system. Realizing a static memory material as a quantum simulator for a given quantum system is not a matter of principle, but rather of practical simplicity.

Experimental Phasing: Substructure Solution and Density Modification as Implemented in SHELX.

PubMed

Thorn, Andrea

2017-01-01

This chapter describes experimental phasing methods as implemented in SHELX. After introducing fundamental concepts underlying all experimental phasing approaches, the methods used by SHELXC/D/E are described in greater detail, such as dual-space direct methods, Patterson seeding and density modification with the sphere of influence algorithm. Intensity differences from data for experimental phasing can also be used for the generation and usage of difference maps with ANODE for validation and phasing purposes. A short section describes how molecular replacement can be combined with experimental phasing methods. The second half covers practical challenges, such as prerequisites for successful experimental phasing, evaluation of potential solutions, and what to do if substructure search or density modification fails. It is also shown how auto-tracing in SHELXE can improve automation and how it ties in with automatic model building after phasing.

An Annotated Bibliography on the Severely and Profoundly Mentally Retarded.

ERIC Educational Resources Information Center

Cass, Michael, Comp.; Schilit, Jeffrey, Comp.

Presented is an annotated bibliography with approximately 250 entries relating to the severely and profoundly retarded. Citations are listed alphabetically by author under the following categories: assessments, measurements, evaluations; associations; attending behavior; behavior modification; books; classical conditioning; cognitive development;…

Drug resistance in leishmaniasis: current drug-delivery systems and future perspectives.

PubMed

Yasinzai, Masoom; Khan, Momin; Nadhman, Akhtar; Shahnaz, Gul

2013-10-01

Leishmaniasis is a complex of diseases with numerous clinical manifestations for instance harshness from skin lesions to severe disfigurement and chronic systemic infection in the liver and spleen. So far, the most classical leishmaniasis therapy, despite its documented toxicities, remains pentavalent antimonial compounds. The arvailable therapeutic modalities for leishmaniasis are overwhelmed with resistance to leishmaniasis therapy. Mechanisms of classical drug resistance are often related with the lower drug uptake, increased efflux, the faster drug metabolism, drug target modifications and over-expression of drug transporters. The high prevalence of leishmaniasis and the appearance of resistance to classical drugs reveal the demand to develop and explore novel, less toxic, low cost and more promising therapeutic modalities. The review describes the mechanisms of classical drug resistance and potential drug targets in Leishmania infection. Moreover, current drug-delivery systems and future perspectives towards Leishmaniasis treatment are also covered.

Nucleation theory - Is replacement free energy needed?. [error analysis of capillary approximation

NASA Technical Reports Server (NTRS)

Doremus, R. H.

1982-01-01

It has been suggested that the classical theory of nucleation of liquid from its vapor as developed by Volmer and Weber (1926) needs modification with a factor referred to as the replacement free energy and that the capillary approximation underlying the classical theory is in error. Here, the classical nucleation equation is derived from fluctuation theory, Gibb's result for the reversible work to form a critical nucleus, and the rate of collision of gas molecules with a surface. The capillary approximation is not used in the derivation. The chemical potential of small drops is then considered, and it is shown that the capillary approximation can be derived from thermodynamic equations. The results show that no corrections to Volmer's equation are needed.

Two-dimensional electromagnetic Child-Langmuir law of a short-pulse electron flow

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, S. H.; Tai, L. C.; Liu, Y. L.

Two-dimensional electromagnetic particle-in-cell simulations were performed to study the effect of the displacement current and the self-magnetic field on the space charge limited current density or the Child-Langmuir law of a short-pulse electron flow with a propagation distance of {zeta} and an emitting width of W from the classical regime to the relativistic regime. Numerical scaling of the two-dimensional electromagnetic Child-Langmuir law was constructed and it scales with ({zeta}/W) and ({zeta}/W){sup 2} at the classical and relativistic regimes, respectively. Our findings reveal that the displacement current can considerably enhance the space charge limited current density as compared to the well-knownmore » two-dimensional electrostatic Child-Langmuir law even at the classical regime.« less

Nonlinear Schrödinger equation and classical-field description of thermal radiation

NASA Astrophysics Data System (ADS)

Rashkovskiy, Sergey A.

2018-03-01

It is shown that the thermal radiation can be described without quantization of energy in the framework of classical field theory using the nonlinear Schrödinger equation which is considered as a classical field equation. Planck's law for the spectral energy density of thermal radiation and the Einstein A-coefficient for spontaneous emission are derived without using the concept of the energy quanta. It is shown that the spectral energy density of thermal radiation is apparently not a universal function of frequency, as follows from the Planck's law, but depends weakly on the nature of atoms, while Planck's law is valid only as an approximation in the limit of weak excitation of atoms. Spin and relativistic effects are not considered in this paper.

Using harmonic oscillators to determine the spot size of Hermite-Gaussian laser beams

NASA Technical Reports Server (NTRS)

Steely, Sidney L.

1993-01-01

The similarity of the functional forms of quantum mechanical harmonic oscillators and the modes of Hermite-Gaussian laser beams is illustrated. This functional similarity provides a direct correlation to investigate the spot size of large-order mode Hermite-Gaussian laser beams. The classical limits of a corresponding two-dimensional harmonic oscillator provide a definition of the spot size of Hermite-Gaussian laser beams. The classical limits of the harmonic oscillator provide integration limits for the photon probability densities of the laser beam modes to determine the fraction of photons detected therein. Mathematica is used to integrate the probability densities for large-order beam modes and to illustrate the functional similarities. The probabilities of detecting photons within the classical limits of Hermite-Gaussian laser beams asymptotically approach unity in the limit of large-order modes, in agreement with the Correspondence Principle. The classical limits for large-order modes include all of the nodes for Hermite Gaussian laser beams; Sturm's theorem provides a direct proof.

A classical density-functional theory for describing water interfaces.

PubMed

Hughes, Jessica; Krebs, Eric J; Roundy, David

2013-01-14

We develop a classical density functional for water which combines the White Bear fundamental-measure theory (FMT) functional for the hard sphere fluid with attractive interactions based on the statistical associating fluid theory variable range (SAFT-VR). This functional reproduces the properties of water at both long and short length scales over a wide range of temperatures and is computationally efficient, comparable to the cost of FMT itself. We demonstrate our functional by applying it to systems composed of two hard rods, four hard rods arranged in a square, and hard spheres in water.

Modification of hormonal secretion in clinically silent pituitary adenomas.

PubMed

Daems, Tania; Verhelst, Johan; Michotte, Alex; Abrams, Pascale; De Ridder, Dirk; Abs, Roger

2009-01-01

Silent pituitary adenomas are a subtype of adenomas characterized by positive immunoreactivity for one or more hormones classically secreted by normal pituitary cells but without clinical expression, although in some occasions enhanced or changed secretory activity can develop over time. Silent corticotroph adenomas are the classical example of this phenomenon. A series of about 500 pituitary adenomas seen over a period of 20 years were screened for modification in hormonal secretion. Biochemical and immunohistochemical data were reviewed. Two cases were retrieved, one silent somatotroph adenoma and one thyrotroph adenoma, both without specific clinical features or biochemical abnormalities, which presented 20 years after initial surgery with evidence of acromegaly and hyperthyroidism, respectively. While the acromegaly was controlled by a combination of somatostatin analogs and growth hormone (GH) receptor antagonist therapy, neurosurgery was necessary to manage the thyrotroph adenoma. Immunohistochemical examination demonstrated an increase in the number of thyroid stimulating hormone (TSH)-immunoreactive cells compared to the first tissue. Apparently, the mechanisms responsible for the secretory modifications are different, being a change in secretory capacity in the silent somatotroph adenoma and a quantitative change in the silent thyrotroph adenoma. These two cases, one somatotroph and one thyrotroph adenoma, are an illustration that clinically silent pituitary adenomas may in rare circumstances evolve over time and become active, as previously demonstrated in silent corticotroph adenomas.

Polymer-Nanoparticle Composites: From Synthesis to Modern Applications

PubMed Central

Hanemann, Thomas; Szabó, Dorothée Vinga

2010-01-01

The addition of inorganic spherical nanoparticles to polymers allows the modification of the polymers physical properties as well as the implementation of new features in the polymer matrix. This review article covers considerations on special features of inorganic nanoparticles, the most important synthesis methods for ceramic nanoparticles and nanocomposites, nanoparticle surface modification, and composite formation, including drawbacks. Classical nanocomposite properties, as thermomechanical, dielectric, conductive, magnetic, as well as optical properties, will be summarized. Finally, typical existing and potential applications will be shown with the focus on new and innovative applications, like in energy storage systems.

Electron density inversed by plasma lines induced by suprathermal electron in the ionospheric modification experiment

NASA Astrophysics Data System (ADS)

Wang, Xiang; Zhou, Chen

2018-05-01

Incoherent scatter radar (ISR) is the most powerful ground-based measurement facility to study the ionosphere. The plasma lines are not routinely detected by the incoherent scatter radar due to the low intensity, which falls below the measured spectral noise level of the incoherent scatter radar. The plasma lines are occasionally enhanced by suprathermal electrons through the Landau damping process and detectable to the incoherent scatter radar. In this study, by using the European Incoherent Scatter Association (EISCAT) UHF incoherent scatter radar, the experiment observation presents that the enhanced plasma lines were observed. These plasma lines were considered as manifest of the suprathermal electrons generated by the high-frequency heating wave during the ionospheric modification. The electron density profile is also obtained from the enhanced plasma lines. This study can be a promising technique for obtaining the accurate electron density during ionospheric modification experiment.

Semi-automatic assessment of skin capillary density: proof of principle and validation.

PubMed

Gronenschild, E H B M; Muris, D M J; Schram, M T; Karaca, U; Stehouwer, C D A; Houben, A J H M

2013-11-01

Skin capillary density and recruitment have been proven to be relevant measures of microvascular function. Unfortunately, the assessment of skin capillary density from movie files is very time-consuming, since this is done manually. This impedes the use of this technique in large-scale studies. We aimed to develop a (semi-) automated assessment of skin capillary density. CapiAna (Capillary Analysis) is a newly developed semi-automatic image analysis application. The technique involves four steps: 1) movement correction, 2) selection of the frame range and positioning of the region of interest (ROI), 3) automatic detection of capillaries, and 4) manual correction of detected capillaries. To gain insight into the performance of the technique, skin capillary density was measured in twenty participants (ten women; mean age 56.2 [42-72] years). To investigate the agreement between CapiAna and the classic manual counting procedure, we used weighted Deming regression and Bland-Altman analyses. In addition, intra- and inter-observer coefficients of variation (CVs), and differences in analysis time were assessed. We found a good agreement between CapiAna and the classic manual method, with a Pearson's correlation coefficient (r) of 0.95 (P<0.001) and a Deming regression coefficient of 1.01 (95%CI: 0.91; 1.10). In addition, we found no significant differences between the two methods, with an intercept of the Deming regression of 1.75 (-6.04; 9.54), while the Bland-Altman analysis showed a mean difference (bias) of 2.0 (-13.5; 18.4) capillaries/mm(2). The intra- and inter-observer CVs of CapiAna were 2.5% and 5.6% respectively, while for the classic manual counting procedure these were 3.2% and 7.2%, respectively. Finally, the analysis time for CapiAna ranged between 25 and 35min versus 80 and 95min for the manual counting procedure. We have developed a semi-automatic image analysis application (CapiAna) for the assessment of skin capillary density, which agrees well with the classic manual counting procedure, is time-saving, and has a better reproducibility as compared to the classic manual counting procedure. As a result, the use of skin capillaroscopy is feasible in large-scale studies, which importantly extends the possibilities to perform microcirculation research in humans. © 2013.

High-Resolution Crystal Structures of Protein Helices Reconciled with Three-Centered Hydrogen Bonds and Multipole Electrostatics

PubMed Central

Kuster, Daniel J.; Liu, Chengyu; Fang, Zheng; Ponder, Jay W.; Marshall, Garland R.

2015-01-01

Theoretical and experimental evidence for non-linear hydrogen bonds in protein helices is ubiquitous. In particular, amide three-centered hydrogen bonds are common features of helices in high-resolution crystal structures of proteins. These high-resolution structures (1.0 to 1.5 Å nominal crystallographic resolution) position backbone atoms without significant bias from modeling constraints and identify Φ = -62°, ψ = -43 as the consensus backbone torsional angles of protein helices. These torsional angles preserve the atomic positions of α-β carbons of the classic Pauling α-helix while allowing the amide carbonyls to form bifurcated hydrogen bonds as first suggested by Némethy et al. in 1967. Molecular dynamics simulations of a capped 12-residue oligoalanine in water with AMOEBA (Atomic Multipole Optimized Energetics for Biomolecular Applications), a second-generation force field that includes multipole electrostatics and polarizability, reproduces the experimentally observed high-resolution helical conformation and correctly reorients the amide-bond carbonyls into bifurcated hydrogen bonds. This simple modification of backbone torsional angles reconciles experimental and theoretical views to provide a unified view of amide three-centered hydrogen bonds as crucial components of protein helices. The reason why they have been overlooked by structural biologists depends on the small crankshaft-like changes in orientation of the amide bond that allows maintenance of the overall helical parameters (helix pitch (p) and residues per turn (n)). The Pauling 3.613 α-helix fits the high-resolution experimental data with the minor exception of the amide-carbonyl electron density, but the previously associated backbone torsional angles (Φ, Ψ) needed slight modification to be reconciled with three-atom centered H-bonds and multipole electrostatics. Thus, a new standard helix, the 3.613/10-, Némethy- or N-helix, is proposed. Due to the use of constraints from monopole force fields and assumed secondary structures used in low-resolution refinement of electron density of proteins, such structures in the PDB often show linear hydrogen bonding. PMID:25894612

High-resolution crystal structures of protein helices reconciled with three-centered hydrogen bonds and multipole electrostatics.

PubMed

Kuster, Daniel J; Liu, Chengyu; Fang, Zheng; Ponder, Jay W; Marshall, Garland R

2015-01-01

Theoretical and experimental evidence for non-linear hydrogen bonds in protein helices is ubiquitous. In particular, amide three-centered hydrogen bonds are common features of helices in high-resolution crystal structures of proteins. These high-resolution structures (1.0 to 1.5 Å nominal crystallographic resolution) position backbone atoms without significant bias from modeling constraints and identify Φ = -62°, ψ = -43 as the consensus backbone torsional angles of protein helices. These torsional angles preserve the atomic positions of α-β carbons of the classic Pauling α-helix while allowing the amide carbonyls to form bifurcated hydrogen bonds as first suggested by Némethy et al. in 1967. Molecular dynamics simulations of a capped 12-residue oligoalanine in water with AMOEBA (Atomic Multipole Optimized Energetics for Biomolecular Applications), a second-generation force field that includes multipole electrostatics and polarizability, reproduces the experimentally observed high-resolution helical conformation and correctly reorients the amide-bond carbonyls into bifurcated hydrogen bonds. This simple modification of backbone torsional angles reconciles experimental and theoretical views to provide a unified view of amide three-centered hydrogen bonds as crucial components of protein helices. The reason why they have been overlooked by structural biologists depends on the small crankshaft-like changes in orientation of the amide bond that allows maintenance of the overall helical parameters (helix pitch (p) and residues per turn (n)). The Pauling 3.6(13) α-helix fits the high-resolution experimental data with the minor exception of the amide-carbonyl electron density, but the previously associated backbone torsional angles (Φ, Ψ) needed slight modification to be reconciled with three-atom centered H-bonds and multipole electrostatics. Thus, a new standard helix, the 3.6(13/10)-, Némethy- or N-helix, is proposed. Due to the use of constraints from monopole force fields and assumed secondary structures used in low-resolution refinement of electron density of proteins, such structures in the PDB often show linear hydrogen bonding.

Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory.

PubMed

Marsalek, Ondrej; Markland, Thomas E

2016-02-07

Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to accurately describe systems containing light nuclei. However, path integral simulations have traditionally required a computational cost around two orders of magnitude greater than treating the nuclei classically, making them prohibitively costly for most applications. Here we show that the cost of path integral simulations can be dramatically reduced by extending our ring polymer contraction approach to ab initio molecular dynamics simulations. By using density functional tight binding as a reference system, we show that our ring polymer contraction scheme gives rapid and systematic convergence to the full path integral density functional theory result. We demonstrate the efficiency of this approach in ab initio simulations of liquid water and the reactive protonated and deprotonated water dimer systems. We find that the vast majority of the nuclear quantum effects are accurately captured using contraction to just the ring polymer centroid, which requires the same number of density functional theory calculations as a classical simulation. Combined with a multiple time step scheme using the same reference system, which allows the time step to be increased, this approach is as fast as a typical classical ab initio molecular dynamics simulation and 35× faster than a full path integral calculation, while still exactly including the quantum sampling of nuclei. This development thus offers a route to routinely include nuclear quantum effects in ab initio molecular dynamics simulations at negligible computational cost.

Eddy Viscosity for Variable Density Coflowing Streams,

DTIC Science & Technology

EDDY CURRENTS, *JET MIXING FLOW, *VISCOSITY, *AIR FLOW, MATHEMATICAL MODELS, INCOMPRESSIBLE FLOW, AXISYMMETRIC FLOW, MATHEMATICAL PREDICTION, THRUST AUGMENTATION , EJECTORS , COMPUTER PROGRAMMING, SECONDARY FLOW, DENSITY, MODIFICATION.

Quantum-mechanical machinery for rational decision-making in classical guessing game

NASA Astrophysics Data System (ADS)

Bang, Jeongho; Ryu, Junghee; Pawłowski, Marcin; Ham, Byoung S.; Lee, Jinhyoung

2016-02-01

In quantum game theory, one of the most intriguing and important questions is, “Is it possible to get quantum advantages without any modification of the classical game?” The answer to this question so far has largely been negative. So far, it has usually been thought that a change of the classical game setting appears to be unavoidable for getting the quantum advantages. However, we give an affirmative answer here, focusing on the decision-making process (we call ‘reasoning’) to generate the best strategy, which may occur internally, e.g., in the player’s brain. To show this, we consider a classical guessing game. We then define a one-player reasoning problem in the context of the decision-making theory, where the machinery processes are designed to simulate classical and quantum reasoning. In such settings, we present a scenario where a rational player is able to make better use of his/her weak preferences due to quantum reasoning, without any altering or resetting of the classically defined game. We also argue in further analysis that the quantum reasoning may make the player fail, and even make the situation worse, due to any inappropriate preferences.

Quantum-mechanical machinery for rational decision-making in classical guessing game

PubMed Central

Bang, Jeongho; Ryu, Junghee; Pawłowski, Marcin; Ham, Byoung S.; Lee, Jinhyoung

2016-01-01

In quantum game theory, one of the most intriguing and important questions is, “Is it possible to get quantum advantages without any modification of the classical game?” The answer to this question so far has largely been negative. So far, it has usually been thought that a change of the classical game setting appears to be unavoidable for getting the quantum advantages. However, we give an affirmative answer here, focusing on the decision-making process (we call ‘reasoning’) to generate the best strategy, which may occur internally, e.g., in the player’s brain. To show this, we consider a classical guessing game. We then define a one-player reasoning problem in the context of the decision-making theory, where the machinery processes are designed to simulate classical and quantum reasoning. In such settings, we present a scenario where a rational player is able to make better use of his/her weak preferences due to quantum reasoning, without any altering or resetting of the classically defined game. We also argue in further analysis that the quantum reasoning may make the player fail, and even make the situation worse, due to any inappropriate preferences. PMID:26875685

Quantum-mechanical machinery for rational decision-making in classical guessing game.

PubMed

Bang, Jeongho; Ryu, Junghee; Pawłowski, Marcin; Ham, Byoung S; Lee, Jinhyoung

2016-02-15

In quantum game theory, one of the most intriguing and important questions is, "Is it possible to get quantum advantages without any modification of the classical game?" The answer to this question so far has largely been negative. So far, it has usually been thought that a change of the classical game setting appears to be unavoidable for getting the quantum advantages. However, we give an affirmative answer here, focusing on the decision-making process (we call 'reasoning') to generate the best strategy, which may occur internally, e.g., in the player's brain. To show this, we consider a classical guessing game. We then define a one-player reasoning problem in the context of the decision-making theory, where the machinery processes are designed to simulate classical and quantum reasoning. In such settings, we present a scenario where a rational player is able to make better use of his/her weak preferences due to quantum reasoning, without any altering or resetting of the classically defined game. We also argue in further analysis that the quantum reasoning may make the player fail, and even make the situation worse, due to any inappropriate preferences.

Epigenetic Modifications in Essential Hypertension

PubMed Central

Wise, Ingrid A.; Charchar, Fadi J.

2016-01-01

Essential hypertension (EH) is a complex, polygenic condition with no single causative agent. Despite advances in our understanding of the pathophysiology of EH, hypertension remains one of the world’s leading public health problems. Furthermore, there is increasing evidence that epigenetic modifications are as important as genetic predisposition in the development of EH. Indeed, a complex and interactive genetic and environmental system exists to determine an individual’s risk of EH. Epigenetics refers to all heritable changes to the regulation of gene expression as well as chromatin remodelling, without involvement of nucleotide sequence changes. Epigenetic modification is recognized as an essential process in biology, but is now being investigated for its role in the development of specific pathologic conditions, including EH. Epigenetic research will provide insights into the pathogenesis of blood pressure regulation that cannot be explained by classic Mendelian inheritance. This review concentrates on epigenetic modifications to DNA structure, including the influence of non-coding RNAs on hypertension development. PMID:27023534

Do quantum strategies always win?

NASA Astrophysics Data System (ADS)

Anand, Namit; Benjamin, Colin

2015-11-01

In a seminal paper, Meyer (Phys Rev Lett 82:1052, 1999) described the advantages of quantum game theory by looking at the classical penny flip game. A player using a quantum strategy can win against a classical player almost 100 % of the time. Here we make a slight modification to the quantum game, with the two players sharing an entangled state to begin with. We then analyze two different scenarios: First in which quantum player makes unitary transformations to his qubit, while the classical player uses a pure strategy of either flipping or not flipping the state of his qubit. In this case, the quantum player always wins against the classical player. In the second scenario, we have the quantum player making similar unitary transformations, while the classical player makes use of a mixed strategy wherein he either flips or not with some probability " p." We show that in the second scenario, 100 % win record of a quantum player is drastically reduced and for a particular probability " p" the classical player can even win against the quantum player. This is of possible relevance to the field of quantum computation as we show that in this quantum game of preserving versus destroying entanglement a particular classical algorithm can beat the quantum algorithm.

Feasibility of development of a nuclear density gage for determining the density of plastic concrete at a particular stratum : final report.

DOT National Transportation Integrated Search

1981-05-01

Development of a nuclear density gage for determining the degree of consolidation of plastic concrete in selected horizontal layers was determined to be feasible. A commercially available, with some modifications, two-probe density gage (detector in ...

A model for explaining fusion suppression using classical trajectory method

NASA Astrophysics Data System (ADS)

Phookan, C. K.; Kalita, K.

2015-01-01

We adopt a semi-classical approach for explanation of projectile breakup and above barrier fusion suppression for the reactions 6Li+152Sm and 6Li+144Sm. The cut-off impact parameter for fusion is determined by employing quantum mechanical ideas. Within this cut-off impact parameter for fusion, the fraction of projectiles undergoing breakup is determined using the method of classical trajectory in two-dimensions. For obtaining the initial conditions of the equations of motion, a simplified model of the 6Li nucleus has been proposed. We introduce a simple formula for explanation of fusion suppression. We find excellent agreement between the experimental and calculated fusion cross section. A slight modification of the above formula for fusion suppression is also proposed for a three-dimensional model.

Modification of Classical SPM for Slightly Rough Surface Scattering with Low Grazing Angle Incidence

NASA Astrophysics Data System (ADS)

Guo, Li-Xin; Wei, Guo-Hui; Kim, Cheyoung; Wu, Zhen-Sen

2005-11-01

Based on the impedance/admittance rough boundaries, the reflection coefficients and the scattering cross section with low grazing angle incidence are obtained for both VV and HH polarizations. The error of the classical perturbation method at grazing angle is overcome for the vertical polarization at a rough Neumann boundary of infinite extent. The derivation of the formulae and the numerical results show that the backscattering cross section depends on the grazing angle to the fourth power for both Neumann and Dirichlet boundary conditions with low grazing angle incidence. Our results can reduce to that of the classical small perturbation method by neglecting the Neumann and Dirichlet boundary conditions. The project supported by National Natural Science Foundation of China under Grant No. 60101001 and the National Defense Foundation of China

An application of an optimal statistic for characterizing relative orientations

NASA Astrophysics Data System (ADS)

Jow, Dylan L.; Hill, Ryley; Scott, Douglas; Soler, J. D.; Martin, P. G.; Devlin, M. J.; Fissel, L. M.; Poidevin, F.

2018-02-01

We present the projected Rayleigh statistic (PRS), a modification of the classic Rayleigh statistic, as a test for non-uniform relative orientation between two pseudo-vector fields. In the application here, this gives an effective way of investigating whether polarization pseudo-vectors (spin-2 quantities) are preferentially parallel or perpendicular to filaments in the interstellar medium. For example, there are other potential applications in astrophysics, e.g. when comparing small-scale orientations with larger scale shear patterns. We compare the efficiency of the PRS against histogram binning methods that have previously been used for characterizing the relative orientations of gas column density structures with the magnetic field projected on the plane of the sky. We examine data for the Vela C molecular cloud, where the column density is inferred from Herschel submillimetre observations, and the magnetic field from observations by the Balloon-borne Large-Aperture Submillimetre Telescope in the 250-, 350- and 500-μm wavelength bands. We find that the PRS has greater statistical power than approaches that bin the relative orientation angles, as it makes more efficient use of the information contained in the data. In particular, the use of the PRS to test for preferential alignment results in a higher statistical significance, in each of the four Vela C regions, with the greatest increase being by a factor 1.3 in the South-Nest region in the 250 - μ m band.

Unbiased estimators for spatial distribution functions of classical fluids

NASA Astrophysics Data System (ADS)

Adib, Artur B.; Jarzynski, Christopher

2005-01-01

We use a statistical-mechanical identity closely related to the familiar virial theorem, to derive unbiased estimators for spatial distribution functions of classical fluids. In particular, we obtain estimators for both the fluid density ρ(r) in the vicinity of a fixed solute and the pair correlation g(r) of a homogeneous classical fluid. We illustrate the utility of our estimators with numerical examples, which reveal advantages over traditional histogram-based methods of computing such distributions.

Enhanced energy transport in genetically engineered excitonic networks.

PubMed

Park, Heechul; Heldman, Nimrod; Rebentrost, Patrick; Abbondanza, Luigi; Iagatti, Alessandro; Alessi, Andrea; Patrizi, Barbara; Salvalaggio, Mario; Bussotti, Laura; Mohseni, Masoud; Caruso, Filippo; Johnsen, Hannah C; Fusco, Roberto; Foggi, Paolo; Scudo, Petra F; Lloyd, Seth; Belcher, Angela M

2016-02-01

One of the challenges for achieving efficient exciton transport in solar energy conversion systems is precise structural control of the light-harvesting building blocks. Here, we create a tunable material consisting of a connected chromophore network on an ordered biological virus template. Using genetic engineering, we establish a link between the inter-chromophoric distances and emerging transport properties. The combination of spectroscopy measurements and dynamic modelling enables us to elucidate quantum coherent and classical incoherent energy transport at room temperature. Through genetic modifications, we obtain a significant enhancement of exciton diffusion length of about 68% in an intermediate quantum-classical regime.

Behavior Modification: Basic Principles. Third Edition

ERIC Educational Resources Information Center

Lee, David L.; Axelrod, Saul

2005-01-01

This classic book presents the basic principles of behavior emphasizing the use of preventive techniques as well as consequences naturally available in the home, business, or school environment to change important behaviors. This book, and its companion piece, "Measurement of Behavior," represents more than 30 years of research and strategies in…

A Simple Relativistic Bohr Atom

ERIC Educational Resources Information Center

Terzis, Andreas F.

2008-01-01

A simple concise relativistic modification of the standard Bohr model for hydrogen-like atoms with circular orbits is presented. As the derivation requires basic knowledge of classical and relativistic mechanics, it can be taught in standard courses in modern physics and introductory quantum mechanics. In addition, it can be shown in a class that…

A Matched Filter Technique for Slow Radio Transient Detection and First Demonstration with the Murchison Widefield Array

NASA Astrophysics Data System (ADS)

Feng, L.; Vaulin, R.; Hewitt, J. N.; Remillard, R.; Kaplan, D. L.; Murphy, Tara; Kudryavtseva, N.; Hancock, P.; Bernardi, G.; Bowman, J. D.; Briggs, F.; Cappallo, R. J.; Deshpande, A. A.; Gaensler, B. M.; Greenhill, L. J.; Hazelton, B. J.; Johnston-Hollitt, M.; Lonsdale, C. J.; McWhirter, S. R.; Mitchell, D. A.; Morales, M. F.; Morgan, E.; Oberoi, D.; Ord, S. M.; Prabu, T.; Udaya Shankar, N.; Srivani, K. S.; Subrahmanyan, R.; Tingay, S. J.; Wayth, R. B.; Webster, R. L.; Williams, A.; Williams, C. L.

2017-03-01

Many astronomical sources produce transient phenomena at radio frequencies, but the transient sky at low frequencies (<300 MHz) remains relatively unexplored. Blind surveys with new wide-field radio instruments are setting increasingly stringent limits on the transient surface density on various timescales. Although many of these instruments are limited by classical confusion noise from an ensemble of faint, unresolved sources, one can in principle detect transients below the classical confusion limit to the extent that the classical confusion noise is independent of time. We develop a technique for detecting radio transients that is based on temporal matched filters applied directly to time series of images, rather than relying on source-finding algorithms applied to individual images. This technique has well-defined statistical properties and is applicable to variable and transient searches for both confusion-limited and non-confusion-limited instruments. Using the Murchison Widefield Array as an example, we demonstrate that the technique works well on real data despite the presence of classical confusion noise, sidelobe confusion noise, and other systematic errors. We searched for transients lasting between 2 minutes and 3 months. We found no transients and set improved upper limits on the transient surface density at 182 MHz for flux densities between ˜20 and 200 mJy, providing the best limits to date for hour- and month-long transients.

Simple model dielectric functions for insulators

NASA Astrophysics Data System (ADS)

Vos, Maarten; Grande, Pedro L.

2017-05-01

The Drude dielectric function is a simple way of describing the dielectric function of free electron materials, which have an uniform electron density, in a classical way. The Mermin dielectric function describes a free electron gas, but is based on quantum physics. More complex metals have varying electron densities and are often described by a sum of Drude dielectric functions, the weight of each function being taken proportional to the volume with the corresponding density. Here we describe a slight variation on the Drude dielectric functions that describes insulators in a semi-classical way and a form of the Levine-Louie dielectric function including a relaxation time that does the same within the framework of quantum physics. In the optical limit the semi-classical description of an insulator and the quantum physics description coincide, in the same way as the Drude and Mermin dielectric function coincide in the optical limit for metals. There is a simple relation between the coefficients used in the classical and quantum approaches, a relation that ensures that the obtained dielectric function corresponds to the right static refractive index. For water we give a comparison of the model dielectric function at non-zero momentum with inelastic X-ray measurements, both at relative small momenta and in the Compton limit. The Levine-Louie dielectric function including a relaxation time describes the spectra at small momentum quite well, but in the Compton limit there are significant deviations.

Massively parallel GPU-accelerated minimization of classical density functional theory

NASA Astrophysics Data System (ADS)

Stopper, Daniel; Roth, Roland

2017-08-01

In this paper, we discuss the ability to numerically minimize the grand potential of hard disks in two-dimensional and of hard spheres in three-dimensional space within the framework of classical density functional and fundamental measure theory on modern graphics cards. Our main finding is that a massively parallel minimization leads to an enormous performance gain in comparison to standard sequential minimization schemes. Furthermore, the results indicate that in complex multi-dimensional situations, a heavy parallel minimization of the grand potential seems to be mandatory in order to reach a reasonable balance between accuracy and computational cost.

Landscape attributes as drivers of the geographical variation in density of Sapajus nigritus Kerr, 1792, a primate endemic to the Atlantic Forest

NASA Astrophysics Data System (ADS)

Hendges, Carla D.; Melo, Geruza L.; Gonçalves, Alberto S.; Cerezer, Felipe O.; Cáceres, Nilton C.

2017-10-01

Neotropical primates are among the most well studied forest mammals concerning their population densities. However, few studies have evaluated the factors that influence the spatial variation in the population density of primates, which limits the possibility of inferences towards this animal group, especially at the landscape-level. Here, we compiled density data of Sapajus nigritus from 21 forest patches of the Brazilian Atlantic Forest. We tested the effects of climatic variables (temperature, precipitation), landscape attributes (number of patches, mean inter-patch isolation distance, matrix modification index) and patch size on the population density using linear models and the Akaike information criterion. Our findings showed that the density of S. nigritus is influenced by landscape attributes, particularly by fragmentation and matrix modification. Overall, moderately fragmented landscapes and those surrounded by matrices with intermediate indexes of temporal modification (i.e., crop plantations, forestry) are related to high densities of this species. These results support the assumptions that ecologically flexible species respond positively to forest fragmentation. However, the non-linear relationship between S. nigritus density and number of patches suggests that even the species that are most tolerant to forest cover changes seem to respond positively only at an intermediate level of habitat fragmentation, being dependent of both a moderate degree of forest cover and a high quality matrix. The results we found here can be a common response to fragmentation for those forest dweller species that are able to use the matrix as complementary foraging sites.

Effects of fiber density and plasma modification of nanofibrous membranes on the adhesion and growth of HaCaT keratinocytes.

PubMed

Bacakova, Marketa; Lopot, Frantisek; Hadraba, Daniel; Varga, Marian; Zaloudkova, Margit; Stranska, Denisa; Suchy, Tomas; Bacakova, Lucie

2015-01-01

It may be possible to regulate the cell colonization of biodegradable polymer nanofibrous membranes by plasma treatment and by the density of the fibers. To test this hypothesis, nanofibrous membranes of different fiber densities were treated by oxygen plasma with a range of plasma power and exposure times. Scanning electron microscopy and mechanical tests showed significant modification of nanofibers after plasma treatment. The intensity of the fiber modification increased with plasma power and exposure time. The exposure time seemed to have a stronger effect on modifying the fiber. The mechanical behavior of the membranes was influenced by the plasma treatment, the fiber density, and their dry or wet state. Plasma treatment increased the membrane stiffness; however, the membranes became more brittle. Wet membranes displayed significantly lower stiffness than dry membranes. X-ray photoelectron spectroscopy (XPS) analysis showed a slight increase in oxygen-containing groups on the membrane surface after plasma treatment. Plasma treatment enhanced the adhesion and growth of HaCaT keratinocytes on nanofibrous membranes. The cells adhered and grew preferentially on membranes of lower fiber densities, probably due to the larger area of void spaces between the fibers. © The Author(s) 2014 Reprints and permissions: sagepub.co.uk/journalsPermissions.nav.

Experiments examining the shapes of isolated bars in comparison with those occurring in braided rivers

NASA Technical Reports Server (NTRS)

Komar, P. D.

1984-01-01

Sand bars and islands within braided rivers have characteristic rhomboid or diamond shapes, often becoming very complex in form as the density of islands increases. Similar forms are observed in the martian outflow channels where the islands occur in groups. This contrasts with the more isolated martian islands which have airfoil shapes, as do isolated streamlined islands in rivers and in the Channeled Scabland. These observations indicate that the bar and island forms are controlled by the density of the islands, with increasing island interaction and flow modification as the density increases. As a continuation of previous flume experiments on the shapes of isolated islands, a new series of experiments investigate the modifications produced by a progressive increase in island density, finally leading to a true braided system.

Microwave Interferometry (90 GHz) for Hall Thruster Plume Density Characterization

DTIC Science & Technology

2005-06-01

Hall thruster . The interferometer has been modified to overcome initial difficulties encountered during the preliminary testing. The modifications include the ability to perform remote and automated calibrations as well as an aluminum enclosure to shield the interferometer from the Hall thruster plume. With these modifications, it will be possible to make unambiguous electron density measurements of the thruster plume as well as to rapidly and automatically calibrate the interferometer to eliminate the effects of signal drift. Due to the versatility

Ionospheric chemical releases

NASA Technical Reports Server (NTRS)

Bernhardt, Paul A.; Scales, W. A.

1990-01-01

Ionospheric plasma density irregularities can be produced by chemical releases into the upper atmosphere. F-region plasma modification occurs by: (1) chemically enhancing the electron number density; (2) chemically reducing the electron population; or (3) physically convecting the plasma from one region to another. The three processes (production, loss, and transport) determine the effectiveness of ionospheric chemical releases in subtle and surprising ways. Initially, a chemical release produces a localized change in plasma density. Subsequent processes, however, can lead to enhanced transport in chemically modified regions. Ionospheric modifications by chemical releases excites artificial enhancements in airglow intensities by exothermic chemical reactions between the newly created plasma species. Numerical models were developed to describe the creation and evolution of large scale density irregularities and airglow clouds generated by artificial means. Experimental data compares favorably with theses models. It was found that chemical releases produce transient, large amplitude perturbations in electron density which can evolve into fine scale irregularities via nonlinear transport properties.

Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Marsalek, Ondrej; Markland, Thomas E., E-mail: tmarkland@stanford.edu

Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to accurately describe systems containing light nuclei. However, path integral simulations have traditionally required a computational cost around two orders of magnitude greater than treating the nuclei classically, making them prohibitively costly for most applications. Here we show that the cost of path integral simulations can be dramatically reduced by extending our ring polymer contraction approach to ab initio molecular dynamics simulations. By using density functional tight binding asmore » a reference system, we show that our ring polymer contraction scheme gives rapid and systematic convergence to the full path integral density functional theory result. We demonstrate the efficiency of this approach in ab initio simulations of liquid water and the reactive protonated and deprotonated water dimer systems. We find that the vast majority of the nuclear quantum effects are accurately captured using contraction to just the ring polymer centroid, which requires the same number of density functional theory calculations as a classical simulation. Combined with a multiple time step scheme using the same reference system, which allows the time step to be increased, this approach is as fast as a typical classical ab initio molecular dynamics simulation and 35× faster than a full path integral calculation, while still exactly including the quantum sampling of nuclei. This development thus offers a route to routinely include nuclear quantum effects in ab initio molecular dynamics simulations at negligible computational cost.« less

On the statistical distribution in a deformed solid

NASA Astrophysics Data System (ADS)

Gorobei, N. N.; Luk'yanenko, A. S.

2017-09-01

A modification of the Gibbs distribution in a thermally insulated mechanically deformed solid, where its linear dimensions (shape parameters) are excluded from statistical averaging and included among the macroscopic parameters of state alongside with the temperature, is proposed. Formally, this modification is reduced to corresponding additional conditions when calculating the statistical sum. The shape parameters and the temperature themselves are found from the conditions of mechanical and thermal equilibria of a body, and their change is determined using the first law of thermodynamics. Known thermodynamic phenomena are analyzed for the simple model of a solid, i.e., an ensemble of anharmonic oscillators, within the proposed formalism with an accuracy of up to the first order by the anharmonicity constant. The distribution modification is considered for the classic and quantum temperature regions apart.

Fluorine-18 radiolabeling of low-density lipoproteins: a potential approach for characterization and differentiation of metabolism of native and oxidized low-density lipoproteins in vivo.

PubMed

Pietzsch, Jens; Bergmann, Ralf; Rode, Katrin; Hultsch, Christina; Pawelke, Beate; Wuest, Frank; van den Hoff, Joerg

2004-11-01

Oxidative modification of low-density lipoprotein (LDL) is regarded as a crucial event in atherogenesis. Assessing the metabolic fate of oxidized LDL (oxLDL) in vivo with radiotracer techniques is hindered by the lack of suitable sensitive and specific radiolabeling methods. We evaluated an improved methodology based on the radiolabeling of native LDL (nLDL) and oxLDL with the positron emitter fluorine-18 ((18)F) by conjugation with N-succinimidyl-4-[(18)F]fluorobenzoate ([(18)F]SFB). We investigated whether radiolabeling of LDL induces adverse structural modifications. Results suggest that radiolabeling of both nLDL and oxLDL using [(18)F]SFB causes neither additional oxidative structural modifications of LDL lipids and proteins nor alteration of their biological activity and functionality, respectively. Thus, radiolabeling of LDL using [(18)F]SFB could prove to be a promising approach for studying the kinetics of oxLDL in vivo.

Atom-scale covalent electrochemical modification of single-layer graphene on SiC substrates by diaryliodonium salts

DOE PAGES

Gearba, Raluca I.; Mueller, Kory M.; Veneman, Peter A.; ...

2015-05-09

Owing to its high conductivity, graphene holds promise as an electrode for energy devices such as batteries and photovoltaics. However, to this end, the work function and doping levels in graphene need to be precisely tuned. One promising route for modifying graphene’s electronic properties is via controlled covalent electrochemical grafting of molecules. We show that by employing diaryliodonium salts instead of the commonly used diazonium salts, spontaneous functionalization is avoided. This then allows for precise tuning of the grafting density. Moreover, by employing bis(4-nitrophenyl)iodonium(III) tetrafluoroborate (DNP) salt calibration curves, the surface functionalization density (coverage) of glassy carbon was controlled usingmore » cyclic voltammetry in varying salt concentrations. These electro-grafting conditions and calibration curves translated directly over to modifying single layer epitaxial graphene substrates (grown on insulating 6H-SiC (0 0 0 1)). In addition to quantifying the functionalization densities using electrochemical methods, samples with low grafting densities were characterized by low-temperature scanning tunneling microscopy (LT-STM). We show that the use of buffer-layer free graphene substrates is required for clear observation of the nitrophenyl modifications. Furthermore, atomically-resolved STM images of single site modifications were obtained, showing no preferential grafting at defect sites or SiC step edges as supposed previously in the literature. Most of the grafts exhibit threefold symmetry, but occasional extended modifications (larger than 4 nm) were observed as well.« less

Simple and Rapid System for Two-Dimensional Gel Electrophoresis Technique: A Laboratory Exercise for High School Students

ERIC Educational Resources Information Center

Maurye, Praveen; Basu, Arpita; Biswas, Jayanta Kumar; Bandyopadhyay, Tapas Kumar; Naskar, Malay

2018-01-01

Polyacrylamide gel electrophoresis (PAGE) is the most classical technique favored worldwide for resolution of macromolecules in many biochemistry laboratories due to its incessant advanced developments and wide modifications. These ever-growing advancements in the basic laboratory equipments lead to emergence of many expensive, complex, and tricky…

U1108 performance model

NASA Technical Reports Server (NTRS)

Trachta, G.

1976-01-01

A model of Univac 1108 work flow has been developed to assist in performance evaluation studies and configuration planning. Workload profiles and system configurations are parameterized for ease of experimental modification. Outputs include capacity estimates and performance evaluation functions. The U1108 system is conceptualized as a service network; classical queueing theory is used to evaluate network dynamics.

Quantification of protein carbonylation.

PubMed

Wehr, Nancy B; Levine, Rodney L

2013-01-01

Protein carbonylation is the most commonly used measure of oxidative modification of proteins. It is most often measured spectrophotometrically or immunochemically by derivatizing proteins with the classical carbonyl reagent 2,4 dinitrophenylhydrazine (DNPH). We present protocols for the derivatization and quantification of protein carbonylation with these two methods, including a newly described dot blot with greatly increased sensitivity.

Spin polarization of two-dimensional electron system in parabolic potential

NASA Astrophysics Data System (ADS)

Miyake, Takashi; Totsuji, Chieko; Nakanishi, Kenta; Tsuruta, Kenji; Totsuji, Hiroo

2008-09-01

We analyze the ground state of the two-dimensional quantum system of electrons confined in a parabolic potential with the system size around 100 at 0 K. We map the system onto a classical system on the basis of the classical-map hypernetted-chain (CHNC) method which has been proven to work in the integral-equation-based analyses of uniform systems and apply classical Monte Carlo and molecular dynamics simulations. We find that, when we decrease the strength of confinement keeping the number of confined electrons fixed, the energy of the spin-polarized state with somewhat lower average density becomes smaller than that of the spin-unpolarized state with somewhat higher average density. This system thus undergoes the transition from the spin-unpolarized state to the spin polarized state and the corresponding critical value of r estimated from the average density is as low as r∼0.4 which is much smaller than the r value for the Wigner lattice formation. When we compare the energies of spin-unpolarized and spin-polarized states for given average density, our data give the critical r value for the transition between unpolarized and polarized states around 10 which is close to but still smaller than the known possibility of polarization at r∼27. The advantage of our method is a direct applicability to geometrically complex systems which are difficult to analyze by integral equations and this is an example.

Chondrocutaneous helix rim advancement flap: two classical and two new modifications for very large defects of the ear.

PubMed

Valesky, E M; Kaufmann, R; Meissner, M

2015-11-01

The plastic reconstruction of the ear after microscopically controlled tumor surgery is a particular challenge. The chondrocutaneous helix rim advancement flap (CHRAF) is perfectly suited for the repair of different defects of the helix and even defects beyond. Here, we describe two known and two new modifications of the CHRAF that enlarge the scope of application in tumor surgery of the ear. We demonstrate the different techniques and practical application of the repair and evaluate the benefits and limitations. The CHRAF and its modifications is an excellent method for repair of various defects of the helical region of the ear. The CHRAF and its modifications proves to be an good alternative to other methods of closure by preserving the anatomical contour and mechanical and acoustic functions in a single-staged procedure with excellent aesthetic results. The two new modifications we introduced here, enlarge the known armentarium for very large defects of the upper pole and the mid-helix of the ear. © 2014 European Academy of Dermatology and Venereology.

Cisgenesis strongly improves introgression breeding and induced translocation breeding of plants.

PubMed

Jacobsen, Evert; Schouten, Henk J

2007-05-01

There are two ways for genetic improvement in classical plant breeding: crossing and mutation. Plant varieties can also be improved through genetic modification; however, the present GMO regulations are based on risk assessments with the transgenes coming from non-crossable species. Nowadays, DNA sequence information of crop plants facilitates the isolation of cisgenes, which are genes from crop plants themselves or from crossable species. The increasing number of these isolated genes, and the development of transformation protocols that do not leave marker genes behind, provide an opportunity to improve plant breeding while remaining within the gene pool of the classical breeder. Compared with induced translocation and introgression breeding, cisgenesis is an improvement for gene transfer from crossable plants: it is a one-step gene transfer without linkage drag of other genes, whereas induced translocation and introgression breeding are multiple step gene transfer methods with linkage drag. The similarity of the genes used in cisgenesis compared with classical breeding is a compelling argument to treat cisgenic plants as classically bred plants. In the case of the classical breeding method induced translocation breeding, the insertion site of the genes is a priori unknown, as it is in cisgenesis. This provides another argument to treat cisgenic plants as classically bred plants, by exempting cisgenesis of plants from the GMO legislations.

Constraints on Solar Wind Acceleration Mechanisms from Ulysses Plasma Observations: The First Polar Pass

NASA Technical Reports Server (NTRS)

Barnes, Aaron; Gazis, Paul R.; Phillips, John L.

1995-01-01

The mass flux density and velocity of the solar wind at polar latitudes can provide strong constraints on solar wind acceleration mechanisms. We use plasma observations from the first polar passage of the Ulysses spacecraft to investigate this question. We find that the mass flux density and velocity are too high to reconcile with acceleration of the solar wind by classical thermal conduction alone. Therefore acceleration of the high-speed must involve extended deposition of energy by some other mechanism, either as heat or as a direct effective pressure, due possibly to waves and/or turbulence, or completely non-classical heat transport.

Periodic orbit spectrum in terms of Ruelle-Pollicott resonances

NASA Astrophysics Data System (ADS)

Leboeuf, P.

2004-02-01

Fully chaotic Hamiltonian systems possess an infinite number of classical solutions which are periodic, e.g., a trajectory “p” returns to its initial conditions after some fixed time τp. Our aim is to investigate the spectrum {τ1,τ2,…} of periods of the periodic orbits. An explicit formula for the density ρ(τ)=∑pδ(τ-τp) is derived in terms of the eigenvalues of the classical evolution operator. The density is naturally decomposed into a smooth part plus an interferent sum over oscillatory terms. The frequencies of the oscillatory terms are given by the imaginary part of the complex eigenvalues (Ruelle-Pollicott resonances). For large periods, corrections to the well-known exponential growth of the smooth part of the density are obtained. An alternative formula for ρ(τ) in terms of the zeros and poles of the Ruelle ζ function is also discussed. The results are illustrated with the geodesic motion in billiards of constant negative curvature. Connections with the statistical properties of the corresponding quantum eigenvalues, random-matrix theory, and discrete maps are also considered. In particular, a random-matrix conjecture is proposed for the eigenvalues of the classical evolution operator of chaotic billiards.

Wetting of heterogeneous substrates. A classical density-functional-theory approach

NASA Astrophysics Data System (ADS)

Yatsyshin, Peter; Parry, Andrew O.; Rascón, Carlos; Duran-Olivencia, Miguel A.; Kalliadasis, Serafim

2017-11-01

Wetting is a nucleation of a third phase (liquid) on the interface between two different phases (solid and gas). In many experimentally accessible cases of wetting, the interplay between the substrate structure, and the fluid-fluid and fluid-substrate intermolecular interactions leads to the appearance of a whole ``zoo'' of exciting interface phase transitions, associated with the formation of nano-droplets/bubbles, and thin films. Practical applications of wetting at small scales are numerous and include the design of lab-on-a-chip devices and superhydrophobic surfaces. In this talk, we will use a fully microscopic approach to explore the phase space of a planar wall, decorated with patches of different hydrophobicity, and demonstrate the highly non-trivial behaviour of the liquid-gas interface near the substrate. We will present fluid density profiles, adsorption isotherms and wetting phase diagrams. Our analysis is based on a formulation of statistical mechanics, commonly known as classical density-functional theory. It provides a computationally-friendly and rigorous framework, suitable for probing small-scale physics of classical fluids and other soft-matter systems. EPSRC Grants No. EP/L027186,EP/K503733;ERC Advanced Grant No. 247031.

General dynamical density functional theory for classical fluids.

PubMed

Goddard, Benjamin D; Nold, Andreas; Savva, Nikos; Pavliotis, Grigorios A; Kalliadasis, Serafim

2012-09-21

We study the dynamics of a colloidal fluid including inertia and hydrodynamic interactions, two effects which strongly influence the nonequilibrium properties of the system. We derive a general dynamical density functional theory which shows very good agreement with full Langevin dynamics. In suitable limits, we recover existing dynamical density functional theories and a Navier-Stokes-like equation with additional nonlocal terms.

Resistance to the beneficial effects of exercise in type 2 diabetes: are some individuals programmed to fail?

PubMed

Stephens, Natalie A; Sparks, Lauren M

2015-01-01

Exercise benefits most, but not all, individuals with type 2 diabetes (T2D). The beneficial effects are well studied, but why some individuals do not respond favorably to exercise training is largely unexplored. It is critical to treatment and prevention strategies to identify individuals with T2D that have a blunted metabolic response to exercise and investigate the underlying mechanisms that might predict this "programmed response to fail." We carried out a systematic review of classic and contemporary primary reports on clinical human and animal exercise studies. We also referenced unpublished data from our previous studies, as well those of collaborators. Genetic and epigenetic components and their associations with the exercise response were also examined. As evidence of the exercise resistance premise, we and others found that supervised exercise training results in substantial response variations in glucose homeostasis, insulin sensitivity, and muscle mitochondrial density, wherein approximately 15-20% of individuals fail to improve their metabolic health with exercise. Classic genetic studies have shown that the extent of the exercise training response is largely heritable, whereas new evidence demonstrates that DNA hypomethylation is linked to the exercise response in skeletal muscle. DNA sequence variation and/or epigenetic modifications may, therefore, dictate the exercise training response. Studies dedicated to uncovering the mechanisms of exercise resistance will advance the field of exercise and T2D, allowing interventions to be targeted to those most likely to benefit and identify novel approaches to treat those who do not experience metabolic improvements after exercise training.

Habitual Diet and Avocado Trial

ClinicalTrials.gov

2018-06-19

Intra-abdominal Fat; Metabolic Syndrome; High Cholesterol; Triglycerides High; Diet Habit; High Blood Sugar; Liver Fat; Dietary Modification; HDL Cholesterol, Low Serum; Cardiovascular Diseases; High Density Lipoprotein Deficiency; Low-density-lipoprotein-type; Cardiovascular Risk Factor; Diabetes

New computational tools for H/D determination in macromolecular structures from neutron data.

PubMed

Siliqi, Dritan; Caliandro, Rocco; Carrozzini, Benedetta; Cascarano, Giovanni Luca; Mazzone, Annamaria

2010-11-01

Two new computational methods dedicated to neutron crystallography, called n-FreeLunch and DNDM-NDM, have been developed and successfully tested. The aim in developing these methods is to determine hydrogen and deuterium positions in macromolecular structures by using information from neutron density maps. Of particular interest is resolving cases in which the geometrically predicted hydrogen or deuterium positions are ambiguous. The methods are an evolution of approaches that are already applied in X-ray crystallography: extrapolation beyond the observed resolution (known as the FreeLunch procedure) and a difference electron-density modification (DEDM) technique combined with the electron-density modification (EDM) tool (known as DEDM-EDM). It is shown that the two methods are complementary to each other and are effective in finding the positions of H and D atoms in neutron density maps.

Analysis of the spatial distribution of dengue cases in the city of Rio de Janeiro, 2011 and 2012

PubMed Central

Carvalho, Silvia; Magalhães, Mônica de Avelar Figueiredo Mafra; Medronho, Roberto de Andrade

2017-01-01

ABSTRACT OBJECTIVE Analyze the spatial distribution of classical dengue and severe dengue cases in the city of Rio de Janeiro. METHODS Exploratory study, considering cases of classical dengue and severe dengue with laboratory confirmation of the infection in the city of Rio de Janeiro during the years 2011/2012. The georeferencing technique was applied for the cases notified in the Notification Increase Information System in the period of 2011 and 2012. For this process, the fields “street” and “number” were used. The ArcGis10 program’s Geocoding tool’s automatic process was performed. The spatial analysis was done through the kernel density estimator. RESULTS Kernel density pointed out hotspots for classic dengue that did not coincide geographically with severe dengue and were in or near favelas. The kernel ratio did not show a notable change in the spatial distribution pattern observed in the kernel density analysis. The georeferencing process showed a loss of 41% of classic dengue registries and 17% of severe dengue registries due to the address in the Notification Increase Information System form. CONCLUSIONS The hotspots near the favelas suggest that the social vulnerability of these localities can be an influencing factor for the occurrence of this aggravation since there is a deficiency of the supply and access to essential goods and services for the population. To reduce this vulnerability, interventions must be related to macroeconomic policies. PMID:28832752

Modeling the Classic Meselson and Stahl Experiment.

ERIC Educational Resources Information Center

D'Agostino, JoBeth

2001-01-01

Points out the importance of molecular models in biology and chemistry. Presents a laboratory activity on DNA. Uses different colored wax strips to represent "heavy" and "light" DNA, cesium chloride for identification of small density differences, and three different liquids with varying densities to model gradient…

Association of mutations in a lysosomal protein with classical late-infantile neuronal ceroid lipofuscinosis.

PubMed

Sleat, D E; Donnelly, R J; Lackland, H; Liu, C G; Sohar, I; Pullarkat, R K; Lobel, P

1997-09-19

Classical late-infantile neuronal ceroid lipofuscinosis (LINCL) is a fatal neurodegenerative disease whose defective gene has remained elusive. A molecular basis for LINCL was determined with an approach applicable to other lysosomal storage diseases. When the mannose 6-phosphate modification of newly synthesized lysosomal enzymes was used as an affinity marker, a single protein was identified that is absent in LINCL. Sequence comparisons suggest that this protein is a pepstatin-insensitive lysosomal peptidase, and a corresponding enzymatic activity was deficient in LINCL autopsy specimens. Mutations in the gene encoding this protein were identified in LINCL patients but not in normal controls.

A Classical and a Relativistic Law of Motion for Spherical Supernovae

NASA Astrophysics Data System (ADS)

Zaninetti, Lorenzo

2014-11-01

In this paper we derive some first order differential equations which model the classical and the relativistic thin layer approximations. The circumstellar medium is assumed to follow a density profile of the Plummer type, the Lane-Emden (n = 5) type, or a power law. The first order differential equations are solved analytically, numerically, by a series expansion, or by recursion. The initial conditions are chosen in order to model the temporal evolution of SN 1993J over 10 yr and a smaller chi-squared is obtained for the Plummer case with η = 6. The stellar mass ejected by the SN progenitor prior to the explosion, expressed in solar mass, is identified with the total mass associated with the selected density profile and varies from 0.217 to 0.402 when the central number density is 107 particles per cubic centimeter. The FWHM of the three density profiles, which can be identified with the size of the pre-SN 1993J envelope, varies from 0.0071 pc to 0.0092 pc.

Robust functional statistics applied to Probability Density Function shape screening of sEMG data.

PubMed

Boudaoud, S; Rix, H; Al Harrach, M; Marin, F

2014-01-01

Recent studies pointed out possible shape modifications of the Probability Density Function (PDF) of surface electromyographical (sEMG) data according to several contexts like fatigue and muscle force increase. Following this idea, criteria have been proposed to monitor these shape modifications mainly using High Order Statistics (HOS) parameters like skewness and kurtosis. In experimental conditions, these parameters are confronted with small sample size in the estimation process. This small sample size induces errors in the estimated HOS parameters restraining real-time and precise sEMG PDF shape monitoring. Recently, a functional formalism, the Core Shape Model (CSM), has been used to analyse shape modifications of PDF curves. In this work, taking inspiration from CSM method, robust functional statistics are proposed to emulate both skewness and kurtosis behaviors. These functional statistics combine both kernel density estimation and PDF shape distances to evaluate shape modifications even in presence of small sample size. Then, the proposed statistics are tested, using Monte Carlo simulations, on both normal and Log-normal PDFs that mimic observed sEMG PDF shape behavior during muscle contraction. According to the obtained results, the functional statistics seem to be more robust than HOS parameters to small sample size effect and more accurate in sEMG PDF shape screening applications.

Some modification of cellulose nanocrystals for functional Pickering emulsions

PubMed Central

Saidane, Dorra; Perrin, Emilie; Cherhal, Fanch; Guellec, Florian

2016-01-01

Cellulose nanocrystals (CNCs) are negatively charged colloidal particles well known to form highly stable surfactant-free Pickering emulsions. These particles can vary in surface charge density depending on their preparation by acid hydrolysis or applying post-treatments. CNCs with three different surface charge densities were prepared corresponding to 0.08, 0.16 and 0.64 e nm−2, respectively. Post-treatment might also increase the surface charge density. The well-known TEMPO-mediated oxidation substitutes C6-hydroxyl groups by C6-carboxyl groups on the surface. We report that these different modified CNCs lead to stable oil-in-water emulsions. TEMPO-oxidized CNC might be the basis of further modifications. It is shown that they can, for example, lead to hydrophobic CNCs with a simple method using quaternary ammonium salts that allow producing inverse water-in-oil emulsions. Different from CNC modification before emulsification, modification can be carried out on the droplets after emulsification. This way allows preparing functional capsules according to the layer-by-layer process. As a result, it is demonstrated here the large range of use of these biobased rod-like nanoparticles, extending therefore their potential use to highly sophisticated formulations. This article is part of the themed issue ‘Soft interfacial materials: from fundamentals to formulation’. PMID:27298429

Music decreases aortic stiffness and wave reflections.

PubMed

Vlachopoulos, Charalambos; Aggelakas, Angelos; Ioakeimidis, Nikolaos; Xaplanteris, Panagiotis; Terentes-Printzios, Dimitrios; Abdelrasoul, Mahmoud; Lazaros, George; Tousoulis, Dimitris

2015-05-01

Music has been related to cardiovascular health and used as adjunct therapy in patients with cardiovascular disease. Aortic stiffness and wave reflections are predictors of cardiovascular risk. We investigated the short-term effect of classical and rock music on arterial stiffness and wave reflections. Twenty healthy individuals (22.5±2.5 years) were studied on three different occasions and listened to a 30-min music track compilation (classical, rock, or no music for the sham procedure). Both classical and rock music resulted in a decrease of carotid-femoral pulse wave velocity (PWV) immediately after the end of music listening (all p<0.01). Augmentation index (AIx) decreased with either classical or rock music in a more sustained way (nadir by 6.0% and 5.8%, respectively, at time zero post-music listening, all p<0.01). When music preference was taken into consideration, both classical and rock music had a more potent effect on PWV in classical aficionados (by 0.20 m/s, p=0.003 and 0.13 m/s, p=0.015, respectively), whereas there was no effect in rock aficionados (all p=NS). Regarding wave reflections, classical music led to a more potent response in classical aficionados (AIx decrease by 9.45%), whereas rock led to a more potent response to rock aficionados (by 10.7%, all p<0.01). Music, both classical and rock, decreases aortic stiffness and wave reflections. Effect on aortic stiffness lasts for as long as music is listened to, while classical music has a sustained effect on wave reflections. These findings may have important implications, extending the spectrum of lifestyle modifications that can ameliorate arterial function. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

Electric-field-induced modification in Curie temperature of Co monolayer on Pt(111)

NASA Astrophysics Data System (ADS)

Nakamura, Kohji; Oba, Mikito; Akiyama, Toru; Ito, Tomonori; Weinert, Michael

2015-03-01

Magnetism induced by an external electric field (E-field) has received much attention as a potential approach for controlling magnetism at the nano-scale with the promise of ultra-low energy power consumption. Here, the E-field-induced modification of the Curie temperature for a prototypical transition-metal thin layer of a Co monolayer on Pt(111) is investigated by first-principles calculations by using the full-potential linearized augmented plane wave method that treats spin-spiral structures in an E-field. An applied E-field modifies the magnon (spin-spiral formation) energies by a few meV, which leads to a modification of the exchange pair interaction parameters within the classical Heisenberg model. With inclusion of the spin-orbit coupling (SOC), the magnetocrystalline anisotropy and the Dzyaloshinskii-Morita interaction are obtained by the second variation SOC method. An E-field-induced modification of the Curie temperature is demonstrated by Monte Carlo simulations, in which a change in the exchange interaction is found to play a key role.

Identification of natural frequencies and modal damping ratios of aerospace structures from response data

NASA Technical Reports Server (NTRS)

Michalopoulos, C. D.

1976-01-01

An analysis of one and multidegree of freedom systems with classical damping is presented. Definition and minimization of error functions for each system are discussed. Systems with classical and nonclassical normal modes are studied, and results for first order perturbation are given. An alternative method of matching power spectral densities is provided, and numerical results are reviewed.

High-throughput screening of small molecules in miniaturized mammalian cell-based assays involving post-translational modifications.

PubMed

Stockwell, B R; Haggarty, S J; Schreiber, S L

1999-02-01

Fully adapting a forward genetic approach to mammalian systems requires efficient methods to alter systematically gene products without prior knowledge of gene sequences, while allowing for the subsequent characterization of these alterations. Ideally, these methods would also allow function to be altered in a temporally controlled manner. We report the development of a miniaturized cell-based assay format that enables a genetic-like approach to understanding cellular pathways in mammalian systems using small molecules, rather than mutations, as the source of gene-product alterations. This whole-cell immunodetection assay can sensitively detect changes in specific cellular macromolecules in high-density arrays of mammalian cells. Furthermore, it is compatible with screening large numbers of small molecules in nanoliter to microliter culture volumes. We refer to this assay format as a 'cytoblot', and demonstrate the use of cytoblotting to monitor biosynthetic processes such as DNA synthesis, and post-translational processes such as acetylation and phosphorylation. Finally, we demonstrate the applicability of these assays to natural-product screening through the identification of marine sponge extracts exhibiting genotype-specific inhibition of 5-bromodeoxyuridine incorporation and suppression of the anti-proliferative effect of rapamycin. We show that cytoblots can be used for high-throughput screening of small molecules in cell-based assays. Together with small-molecule libraries, the cytoblot assay can be used to perform chemical genetic screens analogous to those used in classical genetics and thus should be applicable to understanding a wide variety of cellular processes, especially those involving post-transitional modifications.

Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory

NASA Astrophysics Data System (ADS)

Vitale, Valerio; Dziedzic, Jacek; Albaugh, Alex; Niklasson, Anders M. N.; Head-Gordon, Teresa; Skylaris, Chris-Kriton

2017-03-01

Iterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using converged solutions from previous time steps. However, this must be done carefully, as not to break time-reversal symmetry, which negatively impacts energy conservation. Self-consistent schemes based on the extended Lagrangian formalism, where the initial guesses for the optimized quantities are treated as auxiliary degrees of freedom, constitute one elegant solution. We report on the performance of two integration schemes with the same underlying extended Lagrangian structure, which we both employ in two radically distinct regimes—in classical molecular dynamics simulations with the AMOEBA polarizable force field and in BOMD simulations with the Onetep linear-scaling density functional theory (LS-DFT) approach. Both integration schemes are found to offer significant improvements over the standard (unpropagated) molecular dynamics formulation in both the classical and LS-DFT regimes.

Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory.

PubMed

Vitale, Valerio; Dziedzic, Jacek; Albaugh, Alex; Niklasson, Anders M N; Head-Gordon, Teresa; Skylaris, Chris-Kriton

2017-03-28

Iterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using converged solutions from previous time steps. However, this must be done carefully, as not to break time-reversal symmetry, which negatively impacts energy conservation. Self-consistent schemes based on the extended Lagrangian formalism, where the initial guesses for the optimized quantities are treated as auxiliary degrees of freedom, constitute one elegant solution. We report on the performance of two integration schemes with the same underlying extended Lagrangian structure, which we both employ in two radically distinct regimes-in classical molecular dynamics simulations with the AMOEBA polarizable force field and in BOMD simulations with the Onetep linear-scaling density functional theory (LS-DFT) approach. Both integration schemes are found to offer significant improvements over the standard (unpropagated) molecular dynamics formulation in both the classical and LS-DFT regimes.

Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory

DOE PAGES

Vitale, Valerio; Dziedzic, Jacek; Albaugh, Alex; ...

2017-03-28

Iterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using converged solutions from previous time steps. However, this must be done carefully, as not to break time-reversal symmetry, which negatively impacts energy conservation. Self-consistent schemes based on the extended Lagrangian formalism, where the initial guesses for the optimized quantities aremore » treated as auxiliary degrees of freedom, constitute one elegant solution. We report on the performance of two integration schemes with the same underlying extended Lagrangian structure, which we both employ in two radically distinct regimes—in classical molecular dynamics simulations with the AMOEBA polarizable force field and in BOMD simulations with the Onetep linear-scaling density functional theory (LS-DFT) approach. Furthermore, both integration schemes are found to offer significant improvements over the standard (unpropagated) molecular dynamics formulation in both the classical and LS-DFT regimes.« less

Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vitale, Valerio; Dziedzic, Jacek; Albaugh, Alex

Iterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using converged solutions from previous time steps. However, this must be done carefully, as not to break time-reversal symmetry, which negatively impacts energy conservation. Self-consistent schemes based on the extended Lagrangian formalism, where the initial guesses for the optimized quantities aremore » treated as auxiliary degrees of freedom, constitute one elegant solution. We report on the performance of two integration schemes with the same underlying extended Lagrangian structure, which we both employ in two radically distinct regimes—in classical molecular dynamics simulations with the AMOEBA polarizable force field and in BOMD simulations with the Onetep linear-scaling density functional theory (LS-DFT) approach. Furthermore, both integration schemes are found to offer significant improvements over the standard (unpropagated) molecular dynamics formulation in both the classical and LS-DFT regimes.« less

Computational Insights into Materials and Interfaces for Capacitive Energy Storage

PubMed Central

Zhan, Cheng; Lian, Cheng; Zhang, Yu; Thompson, Matthew W.; Xie, Yu; Wu, Jianzhong; Kent, Paul R. C.; Cummings, Peter T.; Wesolowski, David J.

2017-01-01

Supercapacitors such as electric double‐layer capacitors (EDLCs) and pseudocapacitors are becoming increasingly important in the field of electrical energy storage. Theoretical study of energy storage in EDLCs focuses on solving for the electric double‐layer structure in different electrode geometries and electrolyte components, which can be achieved by molecular simulations such as classical molecular dynamics (MD), classical density functional theory (classical DFT), and Monte‐Carlo (MC) methods. In recent years, combining first‐principles and classical simulations to investigate the carbon‐based EDLCs has shed light on the importance of quantum capacitance in graphene‐like 2D systems. More recently, the development of joint density functional theory (JDFT) enables self‐consistent electronic‐structure calculation for an electrode being solvated by an electrolyte. In contrast with the large amount of theoretical and computational effort on EDLCs, theoretical understanding of pseudocapacitance is very limited. In this review, we first introduce popular modeling methods and then focus on several important aspects of EDLCs including nanoconfinement, quantum capacitance, dielectric screening, and novel 2D electrode design; we also briefly touch upon pseudocapactive mechanism in RuO2. We summarize and conclude with an outlook for the future of materials simulation and design for capacitive energy storage. PMID:28725531

Power loss of an oscillating electric dipole in a quantum plasma

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ghaderipoor, L.; Mehramiz, A.

2012-12-15

A system of linearized quantum plasma equations (quantum hydrodynamic model) has been used for investigating the dispersion equation for electrostatic waves in the plasma. Furthermore, dispersion relations and their modifications due to quantum effects are used for calculating the power loss of an oscillating electric dipole. Finally, the results are compared in quantum and classical regimes.

The Use of Modular Computer-Based Lessons in a Modification of the Classical Introductory Course in Organic Chemistry.

ERIC Educational Resources Information Center

Stotter, Philip L.; Culp, George H.

An experimental course in organic chemistry utilized computer-assisted instructional (CAI) techniques. The CAI lessons provided tutorial drill and practice and simulated experiments and reactions. The Conversational Language for Instruction and Computing was used, along with a CDC 6400-6600 system; students scheduled and completed the lessons at…

Communication in Development: Modifications in the Classical Diffusion Model for Family Planning.

ERIC Educational Resources Information Center

Rogers, Everett M.

The role of mass media and interpersonal communication in development in Latin America, Africa, and Asia is reviewed. Then, research and development program experience is synthesized to show (1) that the mass media at present play a major role in creating a "climate for modernization" among villagers, but are less important in diffusing…

Magnetic Bianchi type II string cosmological model in loop quantum cosmology

NASA Astrophysics Data System (ADS)

Rikhvitsky, Victor; Saha, Bijan; Visinescu, Mihai

2014-07-01

The loop quantum cosmology of the Bianchi type II string cosmological model in the presence of a homogeneous magnetic field is studied. We present the effective equations which provide modifications to the classical equations of motion due to quantum effects. The numerical simulations confirm that the big bang singularity is resolved by quantum gravity effects.

A Classical Trajectory Study of the Dissociation and Isomerization of C2H5

DTIC Science & Technology

2013-01-01

modifications are possible but would be sensible only in the context of systematic ab initio calculations to provide the basis for such changes. As the... Ciudad , T.; Ramírez, R.; Schulte, J.; Böhm, M. C. Anharmonic Effects on the Structural and Vibrational Properties of the Ethyl Radical: A Path Integral

Nonlinear GARCH model and 1 / f noise

NASA Astrophysics Data System (ADS)

Kononovicius, A.; Ruseckas, J.

2015-06-01

Auto-regressive conditionally heteroskedastic (ARCH) family models are still used, by practitioners in business and economic policy making, as a conditional volatility forecasting models. Furthermore ARCH models still are attracting an interest of the researchers. In this contribution we consider the well known GARCH(1,1) process and its nonlinear modifications, reminiscent of NGARCH model. We investigate the possibility to reproduce power law statistics, probability density function and power spectral density, using ARCH family models. For this purpose we derive stochastic differential equations from the GARCH processes in consideration. We find the obtained equations to be similar to a general class of stochastic differential equations known to reproduce power law statistics. We show that linear GARCH(1,1) process has power law distribution, but its power spectral density is Brownian noise-like. However, the nonlinear modifications exhibit both power law distribution and power spectral density of the 1 /fβ form, including 1 / f noise.

Molecular dynamics insight to phase transition in n-alkanes with carbon nanofillers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rastogi, Monisha; Vaish, Rahul, E-mail: rahul@iitmandi.ac.in; Materials Research Centre, Indian Institute of Science, Bangalore 560 012

2015-05-15

The present work aims to investigate the phase transition, dispersion and diffusion behavior of nanocomposites of carbon nanotube (CNT) and straight chain alkanes. These materials are potential candidates for organic phase change materials(PCMs) and have attracted flurry of research recently. Accurate experimental evaluation of the mass, thermal and transport properties of such composites is both difficult as well as economically taxing. Additionally it is crucial to understand the factors that results in modification or enhancement of their characteristic at atomic or molecular level. Classical molecular dynamics approach has been extended to elucidate the same. Bulk atomistic models have been generatedmore » and subjected to rigorous multistage equilibration. To reaffirm the approach, both canonical and constant-temperature, constant- pressure ensembles were employed to simulate the models under consideration. Explicit determination of kinetic, potential, non-bond and total energy assisted in understanding the enhanced thermal and transport property of the nanocomposites from molecular point of view. Crucial parameters including mean square displacement and simulated self diffusion coefficient precisely define the balance of the thermodynamic and hydrodynamic interactions. Radial distribution function also reflected the density variation, strength and mobility of the nanocomposites. It is expected that CNT functionalization could improve the dispersion within n-alkane matrix. This would further ameliorate the mass and thermal properties of the composite. Additionally, the determined density was in good agreement with experimental data. Thus, molecular dynamics can be utilized as a high throughput technique for theoretical investigation of nanocomposites PCMs.« less

On gravity's role in the genesis of rest masses of classical fields

NASA Astrophysics Data System (ADS)

Szabados, László B.

2018-03-01

It is shown that in the Einstein-conformally coupled Higgs-Maxwell system with Friedman-Robertson-Walker symmetries the energy density of the Higgs field has stable local minimum only if the mean curvature of the t=const hypersurfaces is less than a finite critical value χ _c, while for greater mean curvature the energy density is not bounded from below. Therefore, there are extreme gravitational situations in which even quasi-locally defined instantaneous vacuum states of the Higgs sector cannot exist, and hence one cannot at all define the rest mass of all the classical fields. On hypersurfaces with mean curvature less than χ _c the energy density has the `wine bottle' (rather than the familiar `Mexican hat') shape, and the gauge field can get rest mass via the Brout-Englert-Higgs mechanism. The spacelike hypersurface with the critical mean curvature represents the moment of `genesis' of rest masses.

Theory of the interface between a classical plasma and a hard wall

NASA Astrophysics Data System (ADS)

Ballone, P.; Pastore, G.; Tosi, M. P.

1983-09-01

The interfacial density profile of a classical one-component plasma confined by a hard wall is studied in planar and spherical geometries. The approach adapts to interfacial problems a modified hypernetted-chain approximation developed by Lado and by Rosenfeld and Ashcroft for the bulk structure of simple liquids. The specific new aim is to embody selfconsistently into the theory a contact theorem, fixing the plasma density at the wall through an equilibrium condition which involves the electrical potential drop across the interface and the bulk pressure. The theory is brought into fully quantitative contact with computer simulation data for a plasma confined in a spherical cavity of large but finite radius. The interfacial potential at the point of zero charge is accurately reproduced by suitably combining the contact theorem with relevant bulk properties in a simple, approximate representation of the interfacial charge density profile.

Theory of the interface between a classical plasma and a hard wall

NASA Astrophysics Data System (ADS)

Ballone, P.; Pastore, G.; Tosi, M. P.

1984-12-01

The interfacial density profile of a classical one-component plasma confined by a hard wall is studied in planar and spherical geometries. The approach adapts to interfacial problems a modified hypernetted-chain approximation developed by Lado and by Rosenfeld and Ashcroft for the bulk structure of simple liquids. The specific new aim is to embody self-consistently into the theory a “contact theorem”, fixing the plasma density at the wall through an equilibrium condition which involves the electrical potential drop across the interface and the bulk pressure. The theory is brought into fully quantitative contact with computer simulation data for a plasma confined in a spherical cavity of large but finite radius. It is also shown that the interfacial potential at the point of zero charge is accurately reproduced by suitably combining the contact theorem with relevant bulk properties in a simple, approximate representation of the interfacial charge density profile.

Electrical double layers and differential capacitance in molten salts from density functional theory

DOE PAGES

Frischknecht, Amalie L.; Halligan, Deaglan O.; Parks, Michael L.

2014-08-05

Classical density functional theory (DFT) is used to calculate the structure of the electrical double layer and the differential capacitance of model molten salts. The DFT is shown to give good qualitative agreement with Monte Carlo simulations in the molten salt regime. The DFT is then applied to three common molten salts, KCl, LiCl, and LiKCl, modeled as charged hard spheres near a planar charged surface. The DFT predicts strong layering of the ions near the surface, with the oscillatory density profiles extending to larger distances for larger electrostatic interactions resulting from either lower temperature or lower dielectric constant. Inmore » conclusion, overall the differential capacitance is found to be bell-shaped, in agreement with recent theories and simulations for ionic liquids and molten salts, but contrary to the results of the classical Gouy-Chapman theory.« less

Thermodynamics and Kinetics of Prenucleation Clusters, Classical and Non-Classical Nucleation.

PubMed

Zahn, Dirk

2015-07-20

Recent observations of prenucleation species and multi-stage crystal nucleation processes challenge the long-established view on the thermodynamics of crystal formation. Here, we review and generalize extensions to classical nucleation theory. Going beyond the conventional implementation as has been used for more than a century now, nucleation inhibitors, precursor clusters and non-classical nucleation processes are rationalized as well by analogous concepts based on competing interface and bulk energy terms. This is illustrated by recent examples of species formed prior to/instead of crystal nucleation and multi-step nucleation processes. Much of the discussed insights were obtained from molecular simulation using advanced sampling techniques, briefly summarized herein for both nucleation-controlled and diffusion-controlled aggregate formation. © 2015 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA. This is an open access article under the terms of the Creative Commons Attribution Non-Commercial NoDerivs License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non-commercial and no modifications or adaptations are made.

Quantum-like model of processing of information in the brain based on classical electromagnetic field.

PubMed

Khrennikov, Andrei

2011-09-01

We propose a model of quantum-like (QL) processing of mental information. This model is based on quantum information theory. However, in contrast to models of "quantum physical brain" reducing mental activity (at least at the highest level) to quantum physical phenomena in the brain, our model matches well with the basic neuronal paradigm of the cognitive science. QL information processing is based (surprisingly) on classical electromagnetic signals induced by joint activity of neurons. This novel approach to quantum information is based on representation of quantum mechanics as a version of classical signal theory which was recently elaborated by the author. The brain uses the QL representation (QLR) for working with abstract concepts; concrete images are described by classical information theory. Two processes, classical and QL, are performed parallely. Moreover, information is actively transmitted from one representation to another. A QL concept given in our model by a density operator can generate a variety of concrete images given by temporal realizations of the corresponding (Gaussian) random signal. This signal has the covariance operator coinciding with the density operator encoding the abstract concept under consideration. The presence of various temporal scales in the brain plays the crucial role in creation of QLR in the brain. Moreover, in our model electromagnetic noise produced by neurons is a source of superstrong QL correlations between processes in different spatial domains in the brain; the binding problem is solved on the QL level, but with the aid of the classical background fluctuations. Copyright © 2011 Elsevier Ireland Ltd. All rights reserved.

Restoring the consistency with the contact density theorem of a classical density functional theory of ions at a planar electrical double layer.

PubMed

Gillespie, Dirk

2014-11-01

Classical density functional theory (DFT) of fluids is a fast and efficient theory to compute the structure of the electrical double layer in the primitive model of ions where ions are modeled as charged, hard spheres in a background dielectric. While the hard-core repulsive component of this ion-ion interaction can be accurately computed using well-established DFTs, the electrostatic component is less accurate. Moreover, many electrostatic functionals fail to satisfy a basic theorem, the contact density theorem, that relates the bulk pressure, surface charge, and ion densities at their distances of closest approach for ions in equilibrium at a smooth, hard, planar wall. One popular electrostatic functional that fails to satisfy the contact density theorem is a perturbation approach developed by Kierlik and Rosinberg [Phys. Rev. A 44, 5025 (1991)PLRAAN1050-294710.1103/PhysRevA.44.5025] and Rosenfeld [J. Chem. Phys. 98, 8126 (1993)JCPSA60021-960610.1063/1.464569], where the full free-energy functional is Taylor-expanded around a bulk (homogeneous) reference fluid. Here, it is shown that this functional fails to satisfy the contact density theorem because it also fails to satisfy the known low-density limit. When the functional is corrected to satisfy this limit, a corrected bulk pressure is derived and it is shown that with this pressure both the contact density theorem and the Gibbs adsorption theorem are satisfied.

Direct Measure of the Dense Methane Phase in Gas Shale Organic Porosity by Neutron Scattering

DOE PAGES

Eberle, Aaron P. R.; King, Hubert E.; Ravikovitch, Peter I.; ...

2016-08-30

Here, we report the first direct measurements of methane density in shale gas using small-angle neutron scattering. At a constant pressure, the density of methane in the inorganic pores is similar to the gas bulk density of the system conditions. Conversely, the methane density is 2.1 ± 0.2 times greater in the organic mesopores. Furthermore, classical density functional theory calculations show that this excess density in the organic pores persists to elevated temperatures, typical of shale gas reservoir conditions, providing new insight into the hydrocarbon storage mechanisms within these reservoirs.

A High-Resolution Reconstruction of Late Holocene Environmental Change from Laguna Ek'Naab, Northern Holmul Region, Peten, Guatemala

NASA Astrophysics Data System (ADS)

Anderson, L.; Wahl, D.; Estrada-Belli, F.

2015-12-01

Widespread demographic shifts in the southern Maya lowlands at the end of the Classic period have been attributed to environmental change caused by human activity and/or climate variability. Fire was essential to landscape modification and was a primary agent of environmental change associated with prehispanic land use. While several studies have provided insight into the dynamic relationship between natural and anthropogenic drivers of change, defining the specific interplay between natural environmental change, human modification of the environment, and cultural response to changes remains a persistent challenge. Here we present the results of a multi-proxy study that reconstructs fire history, agricultural land use, and environmental change during and after Pre-Columbian Maya settlement. Results are interpreted in the context of settlement history as inferred from archaeological mapping around the study site. Our findings suggest landscape disturbance, as indicated by erosion, local burning, and nearby maize agriculture, was at its peak during the Early Classic period. This disturbance was likely due to large-scale settlement at the nearby site of Witzna'. All proxies indicate a slow decline in disturbance into the Late Classic period, beginning around 1300 cal yr BP. Cival and Chanchich, two proximal site centers to the south of Laguna Ek'Naab, supported their largest populations during the Late Preclassic and Late Classic, with little or no settlement during the Early Classic. The data from Laguna Ek'Naab suggests that Witzna' may have been an important center during the Early Classic. Whether the decreasing environmental degradation after 1240 cal yr BP is do to a decline in local population or changing land use strategies is not discernable based on the data thus far. However, the near complete absence of burning and continued decrease in erosion from 1240-1090 cal yr BP suggests little anthropogenic activity in the area. Burning resumes in the watershed around 1090 cal yr BP and persists until all evidence for agriculture and environmental disturbance disappears at 995 cal yr BP. Permanent abandonment is inferred based on the last appearance of Zea pollen, a lack of burning, and minimal clay input into Laguna Ek'Naab. After this time, the data suggest abandonment through the present.

Parameterized study of the ionospheric modification associated with sun-aligned polar cap arcs

NASA Technical Reports Server (NTRS)

Crain, D. J.; Sojka, J. J.; Schunk, R. W.; Zhu, L.

1993-01-01

The local ionospheric modification that is due to a generalized steady state solar aligned (SA) arc structure is addressed. For a representative set of SA arc parameters which includes both convection and precipitation, emphasis is placed on the modification by SA polar cap arcs upon the F region electron density and the height integrated conductivity. At low fluxes and low characteristic energies, SA polar cap arcs have the most pronounced relative effect at F region altitudes in darkness for winter solar minimum conditions. The absolute enhancement in summer solar minimum and winter solar maximum is equivalent to that of winter solar minimum, but the higher ambient densities make the relative enhancement less. The TEC enhancement associated with an SA arc may be used to indicate the degree of plasma cross flow across the arc.

Chemical Potential for the Interacting Classical Gas and the Ideal Quantum Gas Obeying a Generalized Exclusion Principle

ERIC Educational Resources Information Center

Sevilla, F. J.; Olivares-Quiroz, L.

2012-01-01

In this work, we address the concept of the chemical potential [mu] in classical and quantum gases towards the calculation of the equation of state [mu] = [mu](n, T) where n is the particle density and "T" the absolute temperature using the methods of equilibrium statistical mechanics. Two cases seldom discussed in elementary textbooks are…

Density-Gradient Theory: A Macroscopic Approach to Quantum Confinement and Tunneling in Semiconductor Devices

DTIC Science & Technology

2011-01-01

that are attractive as luminescent biolabels, and possibly also for optoelectronic devices and solar cells . The equilibrium nature of such situations...The boundary layers as- sociated with the diffusion and Debye lengths are familiar, while that of LQ defines the layer in which the quantum in...circuits, transmission lines Diffusion -drift, density-gradient Semi-classical electron dynamics, Boltzmann transport Schrödinger, density- matrix, Wigner

Dielectric properties of classical and quantized ionic fluids.

PubMed

Høye, Johan S

2010-06-01

We study time-dependent correlation functions of classical and quantum gases using methods of equilibrium statistical mechanics for systems of uniform as well as nonuniform densities. The basis for our approach is the path integral formalism of quantum mechanical systems. With this approach the statistical mechanics of a quantum mechanical system becomes the equivalent of a classical polymer problem in four dimensions where imaginary time is the fourth dimension. Several nontrivial results for quantum systems have been obtained earlier by this analogy. Here, we will focus upon the presence of a time-dependent electromagnetic pair interaction where the electromagnetic vector potential that depends upon currents, will be present. Thus both density and current correlations are needed to evaluate the influence of this interaction. Then we utilize that densities and currents can be expressed by polarizations by which the ionic fluid can be regarded as a dielectric one for which a nonlocal susceptibility is found. This nonlocality has as a consequence that we find no contribution from a possible transverse electric zero-frequency mode for the Casimir force between metallic plates. Further, we establish expressions for a leading correction to ab initio calculations for the energies of the quantized electrons of molecules where now retardation effects also are taken into account.

Rapid sequence induction has no use in pediatric anesthesia.

PubMed

Engelhardt, Thomas

2015-01-01

(Classic) rapid sequence induction and intubation (RSII) has been considered fundamental to the provision of safe anesthesia. This technique consists of a combination of drugs and techniques and is intended to prevent pulmonary aspiration of gastric content with catastrophic outcomes to the patient. This review investigates aspects of this technique and highlights dangers and frauds if this technique is transferred directly into pediatric anesthesia practice. The author recommends a controlled anesthesia induction by trained pediatric anesthesiologist with suitable equipment for the children considered at risk of pulmonary aspiration. RSSI is a dangerous technique if adopted without modification into pediatric anesthesia and has in its 'classic' form no use. © 2014 John Wiley & Sons Ltd.

Applying the method of fundamental solutions to harmonic problems with singular boundary conditions

NASA Astrophysics Data System (ADS)

Valtchev, Svilen S.; Alves, Carlos J. S.

2017-07-01

The method of fundamental solutions (MFS) is known to produce highly accurate numerical results for elliptic boundary value problems (BVP) with smooth boundary conditions, posed in analytic domains. However, due to the analyticity of the shape functions in its approximation basis, the MFS is usually disregarded when the boundary functions possess singularities. In this work we present a modification of the classical MFS which can be applied for the numerical solution of the Laplace BVP with Dirichlet boundary conditions exhibiting jump discontinuities. In particular, a set of harmonic functions with discontinuous boundary traces is added to the MFS basis. The accuracy of the proposed method is compared with the results form the classical MFS.

Semiclassical anomalies of the quantum mechanical systems and their modifications for the asymptotic matching

DOE Office of Scientific and Technical Information (OSTI.GOV)

Deniz, Coskun, E-mail: coskun.deniz@ege.edu.tr

JWKB solutions to the Initial Value Problems (IVPs) of the Time Independent Schrodinger's Equation (TISE) for the Simple Linear Potentials (SLPs) with a turning point parameter have been studied according to the turning points by graphical analysis to test the results of the JWKB solutions and suggested modifications. The anomalies happening in the classically inaccessible region where the SLP function is smaller than zero and the results of the suggested modifications, which are in consistent with the quantum mechanical theories, to remove these anomalies in this region have been presented. The origins of the anomalies and verifications of the suggestedmore » modifications showing a great success in the results have also been studied in terms of a suggested M{sub ij}=S{sup {approx}}{sub i-1,j} matrix elements made up of the JWKB expansion terms, S{sub i-1,j} (where i = 1, 2, 3 and j 1, 2). The results of the modifications for the IVPs and their application to the Bound State Problems (BSPs) with an example application of the Harmonic Oscillator (HO) have been presented and their generalization for any potential function have been discussed and classified accordingly.« less

Using a modification of the classic Drama Triangle to enhance pastoral care.

PubMed

Hasty, C

2001-01-01

Describes the Drama Triangle of Victim-Persecutor-Rescuer conceptual model and suggests helpful ways to use it in order to understand and intervene in the difficult situations often encountered by pastors, pastoral counselors, and chaplains. Attempts to join this conceptual model to a theological understanding of persons to deepen self-examination, ground pastoral identity, and enhance pastoral competence.

Longitudinal Changes in Cholesterol Efflux Capacities in Patients With Coronary Artery Disease Undergoing Lifestyle Modification Therapy.

PubMed

Boyer, Marjorie; Lévesque, Valérie; Poirier, Paul; Marette, André; Mitchell, Patricia L; Mora, Samia; Mathieu, Patrick; Després, Jean-Pierre; Larose, Éric; Arsenault, Benoit J

2018-06-01

Our objective was to identify the determinants of high-density lipoprotein cholesterol efflux capacity (HDL-CEC) changes in patients with coronary artery disease who participated in a lifestyle modification program aimed at increasing physical activity levels and improving diet quality. A total of 86 men with coronary artery disease aged between 35 and 80 years participated in a 1-year lifestyle modification program that aimed to achieve a minimum of 150 minutes of aerobic physical activity weekly and improve diet quality. HDL-CECs were measured before and after the 1-year intervention using 3 H-cholesterol-labeled J774 and HepG2 cells. Visceral, subcutaneous, and cardiac adipose tissue levels were assessed before and after the intervention using magnetic resonance imaging. Lipoprotein particle size and concentrations were measured by proton nuclear magnetic resonance spectroscopy and a complete lipoprotein-lipid profile was obtained. At baseline, the best correlate of HDL-CECs were apolipoprotein AI ( R 2 =0.35, P <0.0001) and high-density lipoprotein cholesterol ( R 2 =0.21, P <0.0001) for J774-HDL-CECs and HepG2-HDL-CECs, respectively. Baseline and longitudinal changes in HDL-CECs were associated with several lipoprotein size and concentration indices, although high-density lipoprotein cholesterol was the best predictor of longitudinal changes in J774-HDL-CECs ( R 2 =0.18, P =0.002) and apolipoprotein AI was found to be the best predictor of longitudinal changes in HepG2 cholesterol efflux capacities ( R 2 =0.21, P =0.002). Results of this study suggest that increases in high-density lipoprotein cholesterol and apolipoprotein AI levels typically observed in patients with coronary artery disease undergoing healthy lifestyle modification therapy may be indicative of higher plasma concentrations of functional high-density lipoprotein particles. © 2018 The Authors. Published on behalf of the American Heart Association, Inc., by Wiley.

Equivalence principle for quantum systems: dephasing and phase shift of free-falling particles

NASA Astrophysics Data System (ADS)

Anastopoulos, C.; Hu, B. L.

2018-02-01

We ask the question of how the (weak) equivalence principle established in classical gravitational physics should be reformulated and interpreted for massive quantum objects that may also have internal degrees of freedom (dof). This inquiry is necessary because even elementary concepts like a classical trajectory are not well defined in quantum physics—trajectories originating from quantum histories become viable entities only under stringent decoherence conditions. From this investigation we posit two logically and operationally distinct statements of the equivalence principle for quantum systems. Version A: the probability distribution of position for a free-falling particle is the same as the probability distribution of a free particle, modulo a mass-independent shift of its mean. Version B: any two particles with the same velocity wave-function behave identically in free fall, irrespective of their masses. Both statements apply to all quantum states, including those without a classical correspondence, and also for composite particles with quantum internal dof. We also investigate the consequences of the interaction between internal and external dof induced by free fall. For a class of initial states, we find dephasing occurs for the translational dof, namely, the suppression of the off-diagonal terms of the density matrix, in the position basis. We also find a gravitational phase shift in the reduced density matrix of the internal dof that does not depend on the particle’s mass. For classical states, the phase shift has a natural classical interpretation in terms of gravitational red-shift and special relativistic time-dilation.

Role of low density lipoprotein in the activation of plasma lysolecithin acyltransferase activity. Effect of chemical and enzymatic modifications of the lipoprotein on enzyme activity.

PubMed

Subbaiah, P V; Chen, C H; Bagdade, J D; Albers, J J

1985-01-01

The effect of various chemical and enzymatic modifications of low density lipoprotein (LDL) on its ability to activate the isolated human plasma lysolecithin acyltransferase (LAT) was studied. Removal of all lipids from LDL resulted in the complete loss of LAT activation. Removal of only neutral lipids by extraction with heptane retained up to 50% of the original activity, which was not increased further by reconstitution of the LDL with the extracted lipids. Hydrolysis of the diacylphosphoglycerides of the LDL with phospholipases resulted in complete loss of LAT activation which was partially restored by the addition of egg lecithin. Hydrolysis of more than 4% of LDL protein by trypsin led to a linear decrease in activity with complete loss of activity occurring when about 25% of the LDL protein is hydrolyzed. Modification of the arginine groups of LDL reversibly inhibited the activation of LAT. Modification of lysine residues of LDL by acetylation, acetoacetylation or succinylation also abolished its ability to activate lysolecithin acylation.

Heavy quarkonium suppression in a fireball

NASA Astrophysics Data System (ADS)

Brambilla, Nora; Escobedo, Miguel A.; Soto, Joan; Vairo, Antonio

2018-04-01

We perform a comprehensive study of the time evolution of heavy-quarkonium states in an expanding hot QCD medium by implementing effective field theory techniques in the framework of open quantum systems. The formalism incorporates quarkonium production and its subsequent evolution in the fireball including quarkonium dissociation and recombination. We consider a fireball with a local temperature that is much smaller than the inverse size of the quarkonium and much larger than its binding energy. The calculation is performed at an accuracy that is leading order in the heavy-quark density expansion and next-to-leading order in the multipole expansion. Within this accuracy, for a smooth variation of the temperature and large times, the evolution equation can be written as a Lindblad equation. We solve the Lindblad equation numerically both for a weakly coupled quark-gluon plasma and a strongly coupled medium. As an application, we compute the nuclear modification factor for the ϒ (1 S ) and ϒ (2 S ) states. We also consider the case of static quarks, which can be solved analytically. Our study fulfills three essential conditions: it conserves the total number of heavy quarks, it accounts for the non-Abelian nature of QCD, and it avoids classical approximations.

Role of matter in extended quasidilaton massive gravity

NASA Astrophysics Data System (ADS)

Gümrükçüoǧlu, A. Emir; Koyama, Kazuya; Mukohyama, Shinji

2016-12-01

The extended quasidilaton theory is one of the simplest Lorentz-invariant massive gravity theories which can accommodate a stable self-accelerating vacuum solution. In this paper we revisit this theory and study the effect of matter fields. For a matter sector that couples minimally to the physical metric, we find hints of a Jeans type instability in the IR. In the analogue k-essence field setup, this instability manifests itself as an IR ghost for the scalar field perturbation, but this can be interpreted as a classical instability that becomes relevant below some momentum scale in terms of matter density perturbations. We also consider the effect of the background evolution influenced by matter on the stability of the gravity sector perturbations. In particular, we address the previous claims of ghost instability in the IR around the late time attractor. We show that, although the matter-induced modification of the evolution potentially brings tension to the stability conditions, one goes beyond the regime of validity of the effective theory well before the solutions become unstable. We also draw attention to the fact that the IR stability conditions are also enforced by the existence requirements of consistent background solutions.

Range and energetics of charge hopping in organic semiconductors

NASA Astrophysics Data System (ADS)

Abdalla, Hassan; Zuo, Guangzheng; Kemerink, Martijn

2017-12-01

The recent upswing in attention for the thermoelectric properties of organic semiconductors (OSCs) adds urgency to the need for a quantitative description of the range and energetics of hopping transport in organic semiconductors under relevant circumstances, i.e., around room temperature (RT). In particular, the degree to which hops beyond the nearest neighbor must be accounted for at RT is still largely unknown. Here, measurements of charge and energy transport in doped OSCs are combined with analytical modeling to reach the univocal conclusion that variable-range hopping is the proper description in a large class of disordered OSC at RT. To obtain quantitative agreement with experiment, one needs to account for the modification of the density of states by ionized dopants. These Coulomb interactions give rise to a deep tail of trap states that is independent of the material's initial energetic disorder. Insertion of this effect into a classical Mott-type variable-range hopping model allows one to give a quantitative description of temperature-dependent conductivity and thermopower measurements on a wide range of disordered OSCs. In particular, the model explains the commonly observed quasiuniversal power-law relation between the Seebeck coefficient and the conductivity.

DFT study of gases adsorption on sharp tip nano-catalysts surface for green fertilizer synthesis

NASA Astrophysics Data System (ADS)

Yahya, Noorhana; Irfan, Muhammad; Shafie, Afza; Soleimani, Hassan; Alqasem, Bilal; Rehman, Zia Ur; Qureshi, Saima

2016-11-01

The energy minimization and spin modifications of sorbates with sorbents in magnetic induction method (MIM) play a vital role in yield of fertilizer. Hence, in this article the focus of study is the interaction of sorbates/reactants (H2, N2 and CO2) in term of average total adsorption energies, average isosteric heats of adsorption energies, magnetic moments, band gaps energies and spin modifications over identical cone tips nanocatalyst (sorbents) of Fe2O3, Fe3O4 (magnetic), CuO and Al2O3 (non-magnetic) for green nano-fertilizer synthesis. Study of adsorption energy, band structures and density of states of reactants with sorbents are purely classical and quantum mechanical based concepts that are vividly illustrated and supported by ADSORPTION LOCATOR and Cambridge Seriel Total Energy Package (CASTEP) modules following classical and first principle DFT simulation study respectively. Maximum values of total average energies, total average adsorption energies and average adsorption energies of H2, N2 and CO2 molecules are reported as -14.688 kcal/mol, -13.444 kcal/mol, -3.130 kcal/mol, - kcal/mol and -6.348 kcal/mol over Al2O3 cone tips respectively and minimum over magnetic cone tips. Whereas, the maximum and average minimum values of average isosteric heats of adsorption energies of H2, N2 and CO2 molecules are figured out to be 3.081 kcal/mol, 4.842 kcal/mol and 6.848 kcal/mol, 0.988 kcal/mol, 1.554 kcal/mol and 2.236 kcal/mol over aluminum oxide and Fe3O4 cone tips respectively. In addition to the adsorption of reactants over identical cone sorbents the maximum and minimum values of net spin, electrons and number of bands for magnetite and aluminum oxide cone structures are attributed to 82 and zero, 260 and 196, 206 and 118 for Fe3O4 and Al2O3 cones respectively. Maximum and least observed values of band gap energies are figured out to be 0.188 eV and 0.018 eV with Al2O3 and Fe3O4 cone structures respectively. Ultimately, with the adsorption of reactants an identical increment of 14 electrons each in up and down spins is resulted.

Linear and angular coherence momenta in the classical second-order coherence theory of vector electromagnetic fields.

PubMed

Wang, Wei; Takeda, Mitsuo

2006-09-01

A new concept of vector and tensor densities is introduced into the general coherence theory of vector electromagnetic fields that is based on energy and energy-flow coherence tensors. Related coherence conservation laws are presented in the form of continuity equations that provide new insights into the propagation of second-order correlation tensors associated with stationary random classical electromagnetic fields.

Communication: Symmetrical quasi-classical analysis of linear optical spectroscopy

NASA Astrophysics Data System (ADS)

Provazza, Justin; Coker, David F.

2018-05-01

The symmetrical quasi-classical approach for propagation of a many degree of freedom density matrix is explored in the context of computing linear spectra. Calculations on a simple two state model for which exact results are available suggest that the approach gives a qualitative description of peak positions, relative amplitudes, and line broadening. Short time details in the computed dipole autocorrelation function result in exaggerated tails in the spectrum.

Computational Insights into Materials and Interfaces for Capacitive Energy Storage

DOE PAGES

Zhan, Cheng; Lian, Cheng; Zhang, Yu; ...

2017-04-24

Supercapacitors such as electric double-layer capacitors (EDLCs) and pseudocapacitors are becoming increasingly important in the field of electrical energy storage. Theoretical study of energy storage in EDLCs focuses on solving for the electric double-layer structure in different electrode geometries and electrolyte components, which can be achieved by molecular simulations such as classical molecular dynamics (MD), classical density functional theory (classical DFT), and Monte-Carlo (MC) methods. In recent years, combining first-principles and classical simulations to investigate the carbon-based EDLCs has shed light on the importance of quantum capacitance in graphene-like 2D systems. More recently, the development of joint density functional theorymore » (JDFT) enables self-consistent electronic-structure calculation for an electrode being solvated by an electrolyte. In contrast with the large amount of theoretical and computational effort on EDLCs, theoretical understanding of pseudocapacitance is very limited. In this review, we first introduce popular modeling methods and then focus on several important aspects of EDLCs including nanoconfinement, quantum capacitance, dielectric screening, and novel 2D electrode design; we also briefly touch upon pseudocapactive mechanism in RuO 2. We summarize and conclude with an outlook for the future of materials simulation and design for capacitive energy storage.« less

On the Crossover from Classical to Fermi Liquid Behavior in Dense Plasmas

NASA Astrophysics Data System (ADS)

Daligault, Jerome

2017-10-01

We explore the crossover from classical plasma to quantum Fermi liquid behavior of electrons in dense plasmas. To this end, we analyze the evolution with density and temperature of the momentum lifetime of a test electron introduced in a dense electron gas. This allows us 1) to determine the boundaries of the crossover region in the temperature-density plane and to shed light on the evolution of scattering properties across it, 2) to quantify the role of the fermionic nature of electrons on electronic collisions across the crossover region, and 3) to explain how the concept of Coulomb logarithm emerges at high enough temperature but disappears at low enough temperature. Work supported by LDRD Grant No. 20170490ER.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Horn, Paul R., E-mail: prhorn@berkeley.edu; Mao, Yuezhi; Head-Gordon, Martin, E-mail: mhg@cchem.berkeley.edu

In energy decomposition analysis of Kohn-Sham density functional theory calculations, the so-called frozen (or pre-polarization) interaction energy contains contributions from permanent electrostatics, dispersion, and Pauli repulsion. The standard classical approach to separate them suffers from several well-known limitations. We introduce an alternative scheme that employs valid antisymmetric electronic wavefunctions throughout and is based on the identification of individual fragment contributions to the initial supersystem wavefunction as determined by an energetic optimality criterion. The density deformations identified with individual fragments upon formation of the initial supersystem wavefunction are analyzed along with the distance dependence of the new and classical terms formore » test cases that include the neon dimer, ammonia borane, water-Na{sup +}, water-Cl{sup −}, and the naphthalene dimer.« less

Classical Hall Effect without Magnetic Field

NASA Astrophysics Data System (ADS)

Schade, Nicholas; Tao, Chiao-Yu; Schuster, David; Nagel, Sidney

We show that the sign and density of charge carriers in a material can be obtained without the presence of a magnetic field. This effect, analogous to the classical Hall effect, is due solely to the geometry of the current-carrying wire. When current flows, surface charges along the wire create small electric fields that direct the current to follow the path of the conductor. In a curved wire, the charge carriers must experience a centripetal force, which arises from an electric field perpendicular to the drift velocity. This electric field produces a potential difference between the sides of the wire that depends on the sign and density of the charge carriers. We experimentally investigate circuits made from superconductors or graphene to find evidence for this effect.

Ecology and management of white-tailed deer in a changing world.

PubMed

McShea, William J

2012-02-01

Due to chronic high densities and preferential browsing, white-tailed deer have significant impacts on woody and herbaceous plants. These impacts have ramifications for animals that share resources and across trophic levels. High deer densities result from an absence of predators or high plant productivity, often due to human habitat modifications, and from the desires of stakeholders that set deer management goals based on cultural, rather than biological, carrying capacity. Success at maintaining forest ecosystems require regulating deer below biological carrying capacity, as measured by ecological impacts. Control methods limit reproduction through modifications in habitat productivity or increase mortality through increasing predators or hunting. Hunting is the primary deer management tool and relies on active participation of citizens. Hunters are capable of reducing deer densities but struggle with creating densities sufficiently low to ensure the persistence of rare species. Alternative management models may be necessary to achieve densities sufficiently below biological carrying capacity. Regardless of the population control adopted, success should be measured by ecological benchmarks and not solely by cultural acceptance. © 2012 New York Academy of Sciences.

Ionic fluids with r-6 pair interactions have power-law electrostatic screening

NASA Astrophysics Data System (ADS)

Kjellander, Roland; Forsberg, Björn

2005-06-01

The decay behaviour of radial distribution functions for large distances r is investigated for classical Coulomb fluids where the ions interact with an r-6 potential (e.g. a dispersion interaction) in addition to the Coulombic and the short-range repulsive potentials (e.g. a hard core). The pair distributions and the density-density (NN), charge-density (QN) and charge-charge (QQ) correlation functions are investigated analytically and by Monte Carlo simulations. It is found that the NN correlation function ultimately decays like r-6 for large r, just as it does for fluids of electroneutral particles interacting with an r-6 potential. The prefactor is proportional to the squared compressibility in both cases. The QN correlations decay in general like r-8 and the QQ correlations like r-10 in the ionic fluid. The average charge density around an ion decays generally like r-8 and the average electrostatic potential like r-6. This behaviour is in stark contrast to the decay behaviour for classical Coulomb fluids in the absence of the r-6 potential, where all these functions decay exponentially for large r. The power-law decays are, however, the same as for quantum Coulomb fluids. This indicates that the inclusion of the dispersion interaction as an effective r-6 interaction potential in classical systems yields the same decay behaviour for the pair correlations as in quantum ionic systems. An exceptional case is the completely symmetric binary electrolyte for which only the NN correlation has a power-law decay but not the QQ correlations. These features are shown by an analysis of the bridge function.

True left-sided gallbladder: A case report and comparison with the literature for the different techniques of laparoscopic cholecystectomy for such anomalies.

PubMed

Saafan, Tamer; Hu, James Yi; Mahfouz, Ahmed-Emad; Abdelaal, Abdelrahman

2018-01-01

True left-sided gallbladder (LSG) is a rare finding that may present with symptoms similar to those of a normally positioned gallbladder. Moreover, it may be missed by preoperative imaging studies such as ultrasound, computed tomography (CT), magnetic resonance imaging (MRI), or endoscopic ultrasound. True left-sided gallbladder is a surgical challenge and surgical technique may need to be modified for the completion of laparoscopic cholecystectomy. In this case report, we present a case of true left-sided gallbladder that produced right-sided abdominal symptoms. Ultrasound of the abdomen failed to show the left-sided position of the gallbladder. MRI showed the gallbladder located to the left of the ligamentum teres underneath segment III of the liver. Intraoperatively, the gallbladder was grasped and retracted to the right under the falciform ligament and it was removed using classical right-sided ports with no modification to the technique. No complications were encountered intraoperatively or postoperatively. True LSG is a rare anomaly that may present with right-sided symptoms like normally positioned gallbladder. It may be missed in preoperative imaging studies and can be discovered only intraoperatively. Modification of laparoscopic ports, change in patient's position and/or surgeon's position, or conversion to open cholecystectomy may be needed for safe removal of the gallbladder. Classical technique of laparoscopic cholecystectomy is feasible for left-sided gallbladder. However, if the anatomy is not clear, modifications of the surgical technique may be necessary for the safe dissection of the gallbladder. Copyright © 2018 The Authors. Published by Elsevier Ltd.. All rights reserved.

Planning for coordinated space and ground-based ionospheric modification experiments

NASA Technical Reports Server (NTRS)

Lee, M. C.; Burke, William J.; Carlson, Herbert C.; Heckscher, John L.; Kossey, Paul A.; Weber, E. J.; Kuo, S. P.

1990-01-01

The planning and conduction of coordinated space and ground-based ionospheric modification experiments are discussed. The purpose of these experiments is to discuss: (1) the nonlinear VLF wave interaction with the ionospheric plasmas; and (2) the nonlinear propagation of VLF waves in the HF-modified ionosphere. It is expected that the HF-induced ionospheric density striations can render the nonlinear mode conversion of VLF waved into lower hybrid waves. Lower hybrid waves can also be excited parametrically by the VLF waves in the absence of the density striations if the VLF waves are intense enough. Laboratory experiments are planned for crosschecking the results obtained from the field experiments.

Maleic anhydride-g-low density polyethylene: Modification of LDPE molecular structure by γ-irradiation

NASA Astrophysics Data System (ADS)

Sheeja, Manaf, O.; Sujith, A.

2017-06-01

Polymer modification by radiation grafting of monomers onto polymers has received much attention recently. In the current study, γ-irradiation technique was used to achieve graft copolymerization of maleic anhydride (MA) onto low-density polyethylene (LDPE). To optimize, the process was performed at different γ-irradiation doses and MA concentration. The microstructure of grafted polymer film has been characterized by Fourier transform infrared spectroscopy, thermogravimetric analysis, differential scanning calorimetry, field emission-scanning electron microscopy, and atomic force microscopy. The studies performed made possible the selection of experimental protocols adequate for the production of new copolymeric materials with high grafting yield.

A novel carbon electrode material for highly improved EDLC performance.

PubMed

Fang, Baizeng; Binder, Leo

2006-04-20

Porous materials, developed by grafting functional groups through chemical surface modification with a surfactant, represent an innovative concept in energy storage. This work reports, in detail, the first practical realization of a novel carbon electrode based on grafting of vinyltrimethoxysilane (vtmos) functional group for energy storage in electric double layer capacitor (EDLC). Surface modification with surfactant vtmos enhances the hydrophobisation of activated carbon and the affinity toward propylene carbonate (PC) solvent, which improves the wettability of activated carbon in the electrolyte solution based on PC solvent, resulting in not only a lower resistance to the transport of electrolyte ions within micropores of activated carbon but also more usable surface area for the formation of electric double layer, and accordingly, higher specific capacitance, energy density, and power capability available from the capacitor based on modified carbon. Especially, the effects from surface modification become superior at higher discharge rate, at which much better EDLC performance (i.e., much higher energy density and power capability) has been achieved by the modified carbon, suggesting that the modified carbon is a novel and very promising electrode material of EDLC for large current applications where both high energy density and power capability are required.

Absorption and Modification of Lower Hybrid Waves in the Scrape Off Layer

NASA Astrophysics Data System (ADS)

Parker, R.; Wallace, G.; Shiraiwa, S.; Baek, S.-G.; Faust, I.

2015-11-01

Loss of current drive efficiency of lower hybrid waves at high density in Alcator C-Mod current drive experiments has been attributed, at least in part, to interactions in the SOL. While ray-tracing calculations indicate that collisional absorption and modification of n|| during reflections in the SOL can be significant, their validity can be called into question owing to steep SOL gradients. In order to further quantify these losses, full-wave calculations using a plane-stratified SOL model have been carried out. The results show that the loss resulting from reflections in the SOL can be substantial, with collisional losses accounting for a loss of up to 50% per bounce of the incident wave power. The loss is sensitive to the SOL parameters with the strongest collisional absorption occurring in the case of steep temperature and weak density gradients. Modification of n|| can also be significant when the density gradient and normal to the flux surfaces are not aligned. These effects are less severe for the fast wave since its penetration into the SOL is significantly less than that of the slow wave. Work supported by USDoE awards DE-FC02-99ER54512 and DE-AC02-09CH11466.

Application of the comparison principle to analysis of nonlinear systems. [using Lipschitz condition and differential equations

NASA Technical Reports Server (NTRS)

Gunderson, R. W.

1975-01-01

A comparison principle based on a Kamke theorem and Lipschitz conditions is presented along with its possible applications and modifications. It is shown that the comparison lemma can be used in the study of such areas as classical stability theory, higher order trajectory derivatives, Liapunov functions, boundary value problems, approximate dynamic systems, linear and nonlinear systems, and bifurcation analysis.

Improved Syntheses and Expanded Analyses of the Enantiomerically Enriched Chiral Cobalt Complexes Co(en)[subscript 3]I[subscript 3] and Co(diNOsar)Br[subscript 3

ERIC Educational Resources Information Center

McClellan, Michael J.; Cass, Marion E.

2015-01-01

This communication is a collection of additions and modifications to two previously published classic inorganic synthesis laboratory experiments. The experimental protocol for the synthesis and isolation of enantiomerically enriched ?- (or ?-)Co(en)[subscript 3]I[subscript 3] has been modified to increase reproducibility, yield, and enantiomeric…

Synthesis and Characterization of Zeolite Na-Y and Its Conversion to the Solid Acid Zeolite H-Y

ERIC Educational Resources Information Center

Warner, Terence E.; Klokker, Mads Galsgaard; Nielsen, Ulla Gro

2017-01-01

Zeolite Y has an iconic crystal structure, but more importantly, the hydrogen modification zeolite H-Y is the classic example of a solid acid which is used extensively as a catalyst in the oil industry. This metastable compound cannot be synthesized directly, which creates an opportunity to discuss various preparative strategies with the students,…

Cosmic censorship in quantum Einstein gravity

NASA Astrophysics Data System (ADS)

Bonanno, A.; Koch, B.; Platania, A.

2017-05-01

We study the quantum gravity modification of the Kuroda-Papapetrou model induced by the running of the Newton’s constant at high energy in quantum Einstein gravity. We argue that although the antiscreening character of the gravitational interaction favours the formation of a naked singularity, quantum gravity effects turn the classical singularity into a ‘whimper’ singularity which remains naked for a finite amount of advanced time.

A H-infinity Fault Detection and Diagnosis Scheme for Discrete Nonlinear System Using Output Probability Density Estimation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang Yumin; Lum, Kai-Yew; Wang Qingguo

In this paper, a H-infinity fault detection and diagnosis (FDD) scheme for a class of discrete nonlinear system fault using output probability density estimation is presented. Unlike classical FDD problems, the measured output of the system is viewed as a stochastic process and its square root probability density function (PDF) is modeled with B-spline functions, which leads to a deterministic space-time dynamic model including nonlinearities, uncertainties. A weighting mean value is given as an integral function of the square root PDF along space direction, which leads a function only about time and can be used to construct residual signal. Thus,more » the classical nonlinear filter approach can be used to detect and diagnose the fault in system. A feasible detection criterion is obtained at first, and a new H-infinity adaptive fault diagnosis algorithm is further investigated to estimate the fault. Simulation example is given to demonstrate the effectiveness of the proposed approaches.« less

A H-infinity Fault Detection and Diagnosis Scheme for Discrete Nonlinear System Using Output Probability Density Estimation

NASA Astrophysics Data System (ADS)

Zhang, Yumin; Wang, Qing-Guo; Lum, Kai-Yew

2009-03-01

In this paper, a H-infinity fault detection and diagnosis (FDD) scheme for a class of discrete nonlinear system fault using output probability density estimation is presented. Unlike classical FDD problems, the measured output of the system is viewed as a stochastic process and its square root probability density function (PDF) is modeled with B-spline functions, which leads to a deterministic space-time dynamic model including nonlinearities, uncertainties. A weighting mean value is given as an integral function of the square root PDF along space direction, which leads a function only about time and can be used to construct residual signal. Thus, the classical nonlinear filter approach can be used to detect and diagnose the fault in system. A feasible detection criterion is obtained at first, and a new H-infinity adaptive fault diagnosis algorithm is further investigated to estimate the fault. Simulation example is given to demonstrate the effectiveness of the proposed approaches.

Non-classical behaviour of higher valence dopants in chromium (III) oxide by a Cr vacancy compensation mechanism

NASA Astrophysics Data System (ADS)

Carey, John J.; Nolan, Michael

2017-10-01

Modification of metal oxides with dopants that have a stable oxidation in their parent oxides which is higher than the host system is expected to introduce extra electrons into the material to improve carrier mobility. This is essential for applications in catalysis, SOFCs and solar energy materials. Density functional theory calculations are used to investigate the change in electronic and geometric structure of chromium (III) oxide by higher valence dopants, namely; Ce, Ti, V and Zr. For single metal doping, we find that the dopants with variable oxidation states, Ce, Ti and V, adopt a valence state of  +3, while Zr dopant has a  +4 oxidation state and reduces a neighbouring Cr cation. Chromium vacancy formation is greatly enhanced for all dopants, and favoured over oxygen vacancy formation. The Cr vacancies generate holes which oxidise Ce, Ti and V from  +3 to  +4, while also oxidising lattice oxygen sites. For Zr doping, the generated holes oxidise the reduced Cr2+ cation back to Cr3+ and also two lattice oxygen atoms. Three metal atoms in the bulk lattice facilitate spontaneous Cr vacancy from charge compensation. A non-classical compensation mechanism is observed for Ce, Ti and V; all three metals are oxidised from  +3 to  +4, which explains experimental observations that these metals have a  +4 oxidation state in Cr2O3. Charge compensation of the three Zr metals proceeds by a classical higher valence doping mechanism; the three dopants reduce three Cr cations, which are subsequently charge compensated by a Cr vacancy oxidising three Cr2+ to Cr3+. The compensated structures are the correct ground state electronic structure for these doped systems, and used as a platform to investigate cation/anion vacancy formation. Unlike the single metal doped bulks, preference is now given for oxygen vacancy formation over Cr vacancy formation, indicating that the dopants increase the reducibility of Cr2O3 with Ce doping showing the strongest enhancement. The importance of the correct ground state in determining the formation of defects is emphasised.

Rayleigh instability at small length scales.

PubMed

Gopan, Nandu; Sathian, Sarith P

2014-09-01

The Rayleigh instability (also called the Plateau-Rayleigh instability) of a nanosized liquid propane thread is investigated using molecular dynamics (MD). The validity of classical predictions at small length scales is verified by comparing the temporal evolution of liquid thread simulated by MD against classical predictions. Previous works have shown that thermal fluctuations become dominant at small length scales. The role and influence of the stochastic nature of thermal fluctuations in determining the instability at small length scale is also investigated. Thermal fluctuations are seen to dominate and accelerate the breakup process only during the last stages of breakup. The simulations also reveal that the breakup profile of nanoscale threads undergo modification due to reorganization of molecules by the evaporation-condensation process.

Satellite detection of smoke plumes and inadvertant weather modification

Treesearch

Wayne A. Pettyjohn; John B. McKeon

1976-01-01

Satellite imagery provides a convenient and inexpensive means for monitoring smoke plumes and evaluating inadvertant weather modification. Visual examination of LANDSAT-1 imagery for two sites in east-central Ohio indicates that, at times, a plume may extend nearly 48 km downwind and reach a width of six km. Density slicing techniques provide clues as to the...

Scalar gravitational waves in the effective theory of gravity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mottola, Emil

As a low energy effective field theory, classical General Relativity receives an infrared relevant modification from the conformal trace anomaly of the energy-momentum tensor of massless, or nearly massless, quantum fields. The local form of the effective action associated with the trace anomaly is expressed in terms of a dynamical scalar field that couples to the conformal factor of the spacetime metric, allowing it to propagate over macroscopic distances. Linearized around flat spacetime, this semi-classical EFT admits scalar gravitational wave solutions in addition to the transversely polarized tensor waves of the classical Einstein theory. The amplitude of the scalar wavemore » modes, as well as their energy and energy flux which are positive and contain a monopole moment, are computed. As a result, astrophysical sources for scalar gravitational waves are considered, with the excited gluonic condensates in the interiors of neutron stars in merger events with other compact objects likely to provide the strongest burst signals.« less

On the classical and quantum integrability of systems of resonant oscillators

NASA Astrophysics Data System (ADS)

Marino, Massimo

2017-01-01

We study in this paper systems of harmonic oscillators with resonant frequencies. For these systems we present general procedures for the construction of sets of functionally independent constants of motion, which can be used for the definition of generalized actionangle variables, in accordance with the general description of degenerate integrable systems which was presented by Nekhoroshev in a seminal paper in 1972. We then apply to these classical integrable systems the procedure of quantization which has been proposed to the author by Nekhoroshev during his last years of activity at Milan University. This procedure is based on the construction of linear operators by means of the symmetrization of the classical constants of motion mentioned above. For 3 oscillators with resonance 1: 1: 2, by using a computer program we have discovered an exceptional integrable system, which cannot be obtained with the standard methods based on the obvious symmetries of the Hamiltonian function. In this exceptional case, quantum integrability can be realized only by means of a modification of the symmetrization procedure.

Scalar gravitational waves in the effective theory of gravity

DOE PAGES

Mottola, Emil

2017-07-10

As a low energy effective field theory, classical General Relativity receives an infrared relevant modification from the conformal trace anomaly of the energy-momentum tensor of massless, or nearly massless, quantum fields. The local form of the effective action associated with the trace anomaly is expressed in terms of a dynamical scalar field that couples to the conformal factor of the spacetime metric, allowing it to propagate over macroscopic distances. Linearized around flat spacetime, this semi-classical EFT admits scalar gravitational wave solutions in addition to the transversely polarized tensor waves of the classical Einstein theory. The amplitude of the scalar wavemore » modes, as well as their energy and energy flux which are positive and contain a monopole moment, are computed. As a result, astrophysical sources for scalar gravitational waves are considered, with the excited gluonic condensates in the interiors of neutron stars in merger events with other compact objects likely to provide the strongest burst signals.« less

Histone modifications associated with both A and B chromosomes of maize.

PubMed

Jin, Weiwei; Lamb, Jonathan C; Zhang, Wenli; Kolano, Bozena; Birchler, James A; Jiang, Jiming

2008-01-01

We report the distribution of several histone modifications along the arms and in centromeric regions of somatic chromosomes of maize, including the supernumerary B chromosome. Acetylated H3 and H4 as well as H3K4me2, modifications associated with euchromatin, were enriched in the distal parts of the A chromosomes, but were progressively depleted toward the centromeres of the A chromosomes and were depleted in the heterochromatic portions of the B chromosome. Classical histone modifications associated with heterochromatin, including H3K9me2, H3K27me1 and H3K27me2, were distributed throughout both A and B chromosomes. However, H3K27me2 showed a reduced level on the B chromosome compared with the A chromosomes and was not associated with some classes of constitutive heterochromatin. We monitored the presence of each histone modification in the centromeric regions using a YFP-tagged centromere-specific histone, CENH3. We observed the presence of H3K9me2 and absence of H3K4me2 in the centromeric regions of both A and B chromosomes of maize, which is in contrast to the presence of H3K4me2 and absence of H3K9me2 in animal centromeres. These results show a diversity of epigenetic modifications associated with centromeric chromatin in different eukaryotes.

PDF-based heterogeneous multiscale filtration model.

PubMed

Gong, Jian; Rutland, Christopher J

2015-04-21

Motivated by modeling of gasoline particulate filters (GPFs), a probability density function (PDF) based heterogeneous multiscale filtration (HMF) model is developed to calculate filtration efficiency of clean particulate filters. A new methodology based on statistical theory and classic filtration theory is developed in the HMF model. Based on the analysis of experimental porosimetry data, a pore size probability density function is introduced to represent heterogeneity and multiscale characteristics of the porous wall. The filtration efficiency of a filter can be calculated as the sum of the contributions of individual collectors. The resulting HMF model overcomes the limitations of classic mean filtration models which rely on tuning of the mean collector size. Sensitivity analysis shows that the HMF model recovers the classical mean model when the pore size variance is very small. The HMF model is validated by fundamental filtration experimental data from different scales of filter samples. The model shows a good agreement with experimental data at various operating conditions. The effects of the microstructure of filters on filtration efficiency as well as the most penetrating particle size are correctly predicted by the model.

Cortical layers: Cyto-, myelo-, receptor- and synaptic architecture in human cortical areas.

PubMed

Palomero-Gallagher, Nicola; Zilles, Karl

2017-08-12

Cortical layers have classically been identified by their distinctive and prevailing cell types and sizes, as well as the packing densities of cell bodies or myelinated fibers. The densities of multiple receptors for classical neurotransmitters also vary across the depth of the cortical ribbon, and thus determine the neurochemical properties of cyto- and myeloarchitectonic layers. However, a systematic comparison of the correlations between these histologically definable layers and the laminar distribution of transmitter receptors is currently lacking. We here analyze the densities of 17 different receptors of various transmitter systems in the layers of eight cytoarchitectonically identified, functionally (motor, sensory, multimodal) and hierarchically (primary and secondary sensory, association) distinct areas of the human cerebral cortex. Maxima of receptor densities are found in different layers when comparing different cortical regions, i.e. laminar receptor densities demonstrate differences in receptorarchitecture between isocortical areas, notably between motor and primary sensory cortices, specifically the primary visual and somatosensory cortices, as well as between allocortical and isocortical areas. Moreover, considerable differences are found between cytoarchitectonical and receptor architectonical laminar patterns. Whereas the borders of cyto- and myeloarchitectonic layers are well comparable, the laminar profiles of receptor densities rarely coincide with the histologically defined borders of layers. Instead, highest densities of most receptors are found where the synaptic density is maximal, i.e. in the supragranular layers, particularly in layers II-III. The entorhinal cortex as an example of the allocortex shows a peculiar laminar organization, which largely deviates from that of all the other cortical areas analyzed here. Copyright © 2017. Published by Elsevier Inc.

Electrostatics of DNA-Functionalized Nanoparticles

NASA Astrophysics Data System (ADS)

Hoffmann, Kyle; Krishnamoorthy, Kurinji; Kewalramani, Sumit; Bedzyk, Michael; Olvera de La Cruz, Monica

DNA-functionalized nanoparticles have applications in directed self-assembly and targeted cellular delivery of therapeutic proteins. In order to design specific systems, it is necessary to understand their self-assembly properties, of which the long-range electrostatic interactions are a critical component. We iteratively solved equations derived from classical density functional theory in order to predict the distribution of ions around DNA-functionalized Cg Catalase. We then compared estimates of the resonant intensity to those from SAXS measurements to estimate key features of DNA-functionalized proteins, such as the size of the region linking the protein and DNA and the extension of the single-stranded DNA. Using classical density functional theory and coarse-grained simulations, we are able to predict and understand these fundamental properties in order to rationally design new biomaterials.

Multi-species coexistence in Lotka-Volterra competitive systems with crowding effects.

PubMed

Gavina, Maica Krizna A; Tahara, Takeru; Tainaka, Kei-Ichi; Ito, Hiromu; Morita, Satoru; Ichinose, Genki; Okabe, Takuya; Togashi, Tatsuya; Nagatani, Takashi; Yoshimura, Jin

2018-01-19

Classical Lotka-Volterra (LV) competition equation has shown that coexistence of competitive species is only possible when intraspecific competition is stronger than interspecific competition, i.e., the species inhibit their own growth more than the growth of the other species. Note that density effect is assumed to be linear in a classical LV equation. In contrast, in wild populations we can observed that mortality rate often increases when population density is very high, known as crowding effects. Under this perspective, the aggregation models of competitive species have been developed, adding the additional reduction in growth rates at high population densities. This study shows that the coexistence of a few species is promoted. However, an unsolved question is the coexistence of many competitive species often observed in natural communities. Here, we build an LV competition equation with a nonlinear crowding effect. Our results show that under a weak crowding effect, stable coexistence of many species becomes plausible, unlike the previous aggregation model. An analysis indicates that increased mortality rate under high density works as elevated intraspecific competition leading to the coexistence. This may be another mechanism for the coexistence of many competitive species leading high species diversity in nature.

Simulated effect of pig-population density on epidemic size and choice of control strategy for classical swine fever epidemics in The Netherlands.

PubMed

Mangen, M-J J; Nielen, M; Burrell, A M

2002-12-18

We examined the importance of pig-population density in the area of an outbreak of classical swine fever (CSF) for the spread of the infection and the choice of control measures. A spatial, stochastic, dynamic epidemiological simulation model linked to a sector-level market-and-trade model for The Netherlands were used. Outbreaks in sparsely and densely populated areas were compared under four different control strategies and with two alternative trade assumptions. The obligatory control strategy required by current EU legislation was predicted to be enough to eradicate an epidemic starting in an area with sparse pig population. By contrast, additional control measures would be necessary if the outbreak began in an area with high pig density. The economic consequences of using preventive slaughter rather than emergency vaccination as an additional control measure depended strongly on the reactions of trading partners. Reducing the number of animal movements significantly reduced the size and length of epidemics in areas with high pig density. The phenomenon of carrier piglets was included in the model with realistic probabilities of infection by this route, but it made a negligible contribution to the spread of the infection.

In defense of the classical height system

NASA Astrophysics Data System (ADS)

Foroughi, Ismael; Vaníček, Petr; Sheng, Michael; Kingdon, Robert William; Santos, Marcelo C.

2017-11-01

In many European countries, normal heights referred to the quasi-geoid as introduced by Molodenskij in the mid-20th century are preferred to the classical height system that consists of orthometric heights and the geoid as a reference surface for these heights. The rationale for this choice is supposed to be that in the classical height system, neither the geoid, nor the orthometric height can be ever known with centimetre level accuracy because one would need to know the topographical mass density to a level that can never be achieved. The aim of this paper is to question the validity of this rationale. The common way of assessing the congruency of a local geoid model and the orthometric heights is to compare the geoid heights with the difference between orthometric heights provided by leveling and geodetic heights provided by GNSS. On the other hand, testing the congruency of a quasi-geoidal model with normal height a similar procedure is used, except that instead of orthometric heights, normal heights are employed. For the area of Auvergne, France, which is now a more or less standard choice for precise geoid or quasi-geoid testing, only the normal heights are supplied by the Institute Geographic National, the provider of the data. This is clearly the consequence of the European preference for the Molodenskij system. The quality of the height system is to be judged by the congruency of the difference of the geoid/quasi-geoid heights subtracted from the geodetic heights and orthometric/normal heights. To assess the congruency of the classical height system, the Helmert approximation of orthometric heights is typically used as the transformation between normal and Helmert's heights is easily done. However, the evaluation of the differences between Helmert's and the rigorous orthometric heights is somewhat more involved as will be seen from the review in this paper. For the area of interest, the differences between normal and Helmert's heights at the control leveling points range between - 9.5 and 0 cm, differences between Helmert's and the rigorous orthometric heights vary between - 3.6 and 1.1 cm. The local gravimetric geoid model of Auvergne, computed by the Stokes-Helmert technique, is used here to illustrate the accuracy of the classical height system. Results show a very reasonable standard deviation (STD) of 3.2 cm of the differences between geoid values, derived from control leveling points, and gravimetric geoid heights when Helmert's heights are employed and even a smaller STD of 2.9 cm when rigorous orthometric heights are used. A corresponding comparison of a quasi-geoid model, computed by Least-Squares Modification of Stokes method, with normal heights show an STD of 3.4 cm.

Controlling DNA methylation: many roads to one modification.

PubMed

Freitag, Michael; Selker, Eric U

2005-04-01

Genetic, biochemical and cytological studies on DNA methylation in several eukaryotic organisms have resulted in leaps of understanding in the past three years. Discoveries of mechanistic links between DNA methylation and histone methylation, and between these processes and RNA interference (RNAi) machineries have reinvigorated the field. The details of the connections between DNA methylation, histone modifications and RNA silencing remain to be elucidated, but it is already clear that no single pathway accounts for all DNA methylation found in eukaryotes. Rather, different taxa use one or more of several general mechanisms to control methylation. Despite recent progress, classic questions remain, including: What are the signals for DNA methylation? Are "de novo" and "maintenance" methylation truly separate processes? How is DNA methylation regulated?

Thermodynamics of an Attractive 2D Fermi Gas

NASA Astrophysics Data System (ADS)

Fenech, K.; Dyke, P.; Peppler, T.; Lingham, M. G.; Hoinka, S.; Hu, H.; Vale, C. J.

2016-01-01

Thermodynamic properties of matter are conveniently expressed as functional relations between variables known as equations of state. Here we experimentally determine the compressibility, density, and pressure equations of state for an attractive 2D Fermi gas in the normal phase as a function of temperature and interaction strength. In 2D, interacting gases exhibit qualitatively different features to those found in 3D. This is evident in the normalized density equation of state, which peaks at intermediate densities corresponding to the crossover from classical to quantum behavior.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Los Alamos National Laboratory, Mailstop M888, Los Alamos, NM 87545, USA; Lawrence Berkeley National Laboratory, One Cyclotron Road, Building 64R0121, Berkeley, CA 94720, USA; Department of Haematology, University of Cambridge, Cambridge CB2 0XY, England

The PHENIX AutoBuild Wizard is a highly automated tool for iterative model-building, structure refinement and density modification using RESOLVE or TEXTAL model-building, RESOLVE statistical density modification, and phenix.refine structure refinement. Recent advances in the AutoBuild Wizard and phenix.refine include automated detection and application of NCS from models as they are built, extensive model completion algorithms, and automated solvent molecule picking. Model completion algorithms in the AutoBuild Wizard include loop-building, crossovers between chains in different models of a structure, and side-chain optimization. The AutoBuild Wizard has been applied to a set of 48 structures at resolutions ranging from 1.1 {angstrom} tomore » 3.2 {angstrom}, resulting in a mean R-factor of 0.24 and a mean free R factor of 0.29. The R-factor of the final model is dependent on the quality of the starting electron density, and relatively independent of resolution.« less

Microwave modification of surface hydroxyl density for g-C3N4 with enhanced photocatalytic activity

NASA Astrophysics Data System (ADS)

An, Na; Zhao, Yang; Mao, Zhiyong; Agrawal, Dinesh Kumar; Wang, Dajian

2018-03-01

Microwave modification was performed on graphitic carbon nitride (g-C3N4) photocatalysts to tail the surface hydroxyl content for enhanced photocatalytic activity in this work. The influence of microwave heating on the surface hydroxyl density was investigated by a suite of characterization methods. The microwave treated g-C3N4 (MT-g-C3N4) delivered a higher photocatalytic activity in degradation of Rhodamine B (RhB) under visible light irradiation than pristine g-C3N4 due to its improved separation efficiency of photogenerated charge carries and promoted absorption capacity of RhB reactants on surface, which resulted from the increased surface hydroxyl density induced by microwave treatment. This study provides a simple and convenient method to modify g-C3N4 materials with enhanced photocatalytic activity for the potential application in photocatalytic elimination of environmental pollutants.

Riemann-Liouville Fractional Calculus of Certain Finite Class of Classical Orthogonal Polynomials

NASA Astrophysics Data System (ADS)

Malik, Pradeep; Swaminathan, A.

2010-11-01

In this work we consider certain class of classical orthogonal polynomials defined on the positive real line. These polynomials have their weight function related to the probability density function of F distribution and are finite in number up to orthogonality. We generalize these polynomials for fractional order by considering the Riemann-Liouville type operator on these polynomials. Various properties like explicit representation in terms of hypergeometric functions, differential equations, recurrence relations are derived.

Communication: Wigner functions in action-angle variables, Bohr-Sommerfeld quantization, the Heisenberg correspondence principle, and a symmetrical quasi-classical approach to the full electronic density matrix

DOE PAGES

Miller, William H.; Cotton, Stephen J.

2016-08-28

It is pointed out that the classical phase space distribution in action-angle (a-a) variables obtained from a Wigner function depends on how the calculation is carried out: if one computes the standard Wigner function in Cartesian variables (p, x), and then replaces p and x by their expressions in terms of a-a variables, one obtains a different result than if the Wigner function is computed directly in terms of the a-a variables. Furthermore, the latter procedure gives a result more consistent with classical and semiclassical theory - e.g., by incorporating the Bohr-Sommerfeld quantization condition (quantum states defined by integer valuesmore » of the action variable) as well as the Heisenberg correspondence principle for matrix elements of an operator between such states - and has also been shown to be more accurate when applied to electronically non-adiabatic applications as implemented within the recently developed symmetrical quasi-classical (SQC) Meyer-Miller (MM) approach. Moreover, use of the Wigner function (obtained directly) in a-a variables shows how our standard SQC/MM approach can be used to obtain off-diagonal elements of the electronic density matrix by processing in a different way the same set of trajectories already used (in the SQC/MM methodology) to obtain the diagonal elements.« less

Communication: Wigner functions in action-angle variables, Bohr-Sommerfeld quantization, the Heisenberg correspondence principle, and a symmetrical quasi-classical approach to the full electronic density matrix.

PubMed

Miller, William H; Cotton, Stephen J

2016-08-28

It is pointed out that the classical phase space distribution in action-angle (a-a) variables obtained from a Wigner function depends on how the calculation is carried out: if one computes the standard Wigner function in Cartesian variables (p, x), and then replaces p and x by their expressions in terms of a-a variables, one obtains a different result than if the Wigner function is computed directly in terms of the a-a variables. Furthermore, the latter procedure gives a result more consistent with classical and semiclassical theory-e.g., by incorporating the Bohr-Sommerfeld quantization condition (quantum states defined by integer values of the action variable) as well as the Heisenberg correspondence principle for matrix elements of an operator between such states-and has also been shown to be more accurate when applied to electronically non-adiabatic applications as implemented within the recently developed symmetrical quasi-classical (SQC) Meyer-Miller (MM) approach. Moreover, use of the Wigner function (obtained directly) in a-a variables shows how our standard SQC/MM approach can be used to obtain off-diagonal elements of the electronic density matrix by processing in a different way the same set of trajectories already used (in the SQC/MM methodology) to obtain the diagonal elements.

From classical to quantum mechanics: ``How to translate physical ideas into mathematical language''

NASA Astrophysics Data System (ADS)

Bergeron, H.

2001-09-01

Following previous works by E. Prugovečki [Physica A 91A, 202 (1978) and Stochastic Quantum Mechanics and Quantum Space-time (Reidel, Dordrecht, 1986)] on common features of classical and quantum mechanics, we develop a unified mathematical framework for classical and quantum mechanics (based on L2-spaces over classical phase space), in order to investigate to what extent quantum mechanics can be obtained as a simple modification of classical mechanics (on both logical and analytical levels). To obtain this unified framework, we split quantum theory in two parts: (i) general quantum axiomatics (a system is described by a state in a Hilbert space, observables are self-adjoints operators, and so on) and (ii) quantum mechanics proper that specifies the Hilbert space as L2(Rn); the Heisenberg rule [pi,qj]=-iℏδij with p=-iℏ∇, the free Hamiltonian H=-ℏ2Δ/2m and so on. We show that general quantum axiomatics (up to a supplementary "axiom of classicity") can be used as a nonstandard mathematical ground to formulate physical ideas and equations of ordinary classical statistical mechanics. So, the question of a "true quantization" with "ℏ" must be seen as an independent physical problem not directly related with quantum formalism. At this stage, we show that this nonstandard formulation of classical mechanics exhibits a new kind of operation that has no classical counterpart: this operation is related to the "quantization process," and we show why quantization physically depends on group theory (the Galilei group). This analytical procedure of quantization replaces the "correspondence principle" (or canonical quantization) and allows us to map classical mechanics into quantum mechanics, giving all operators of quantum dynamics and the Schrödinger equation. The great advantage of this point of view is that quantization is based on concrete physical arguments and not derived from some "pure algebraic rule" (we exhibit also some limit of the correspondence principle). Moreover spins for particles are naturally generated, including an approximation of their interaction with magnetic fields. We also recover by this approach the semi-classical formalism developed by E. Prugovečki [Stochastic Quantum Mechanics and Quantum Space-time (Reidel, Dordrecht, 1986)].

Towards Enhanced Performance Thin-film Composite Membranes via Surface Plasma Modification

PubMed Central

Reis, Rackel; Dumée, Ludovic F.; Tardy, Blaise L.; Dagastine, Raymond; Orbell, John D.; Schutz, Jürg A.; Duke, Mikel C.

2016-01-01

Advancing the design of thin-film composite membrane surfaces is one of the most promising pathways to deal with treating varying water qualities and increase their long-term stability and permeability. Although plasma technologies have been explored for surface modification of bulk micro and ultrafiltration membrane materials, the modification of thin film composite membranes is yet to be systematically investigated. Here, the performance of commercial thin-film composite desalination membranes has been significantly enhanced by rapid and facile, low pressure, argon plasma activation. Pressure driven water desalination tests showed that at low power density, flux was improved by 22% without compromising salt rejection. Various plasma durations and excitation powers have been systematically evaluated to assess the impact of plasma glow reactions on the physico-chemical properties of these materials associated with permeability. With increasing power density, plasma treatment enhanced the hydrophilicity of the surfaces, where water contact angles decreasing by 70% were strongly correlated with increased negative charge and smooth uniform surface morphology. These results highlight a versatile chemical modification technique for post-treatment of commercial membrane products that provides uniform morphology and chemically altered surface properties. PMID:27363670

Posttranslational Modifications Regulate the Postsynaptic Localization of PSD-95.

PubMed

Vallejo, Daniela; Codocedo, Juan F; Inestrosa, Nibaldo C

2017-04-01

The postsynaptic density (PSD) consists of a lattice-like array of interacting proteins that organizes and stabilizes synaptic receptors, ion channels, structural proteins, and signaling molecules required for normal synaptic transmission and synaptic function. The scaffolding and hub protein postsynaptic density protein-95 (PSD-95) is a major element of central chemical synapses and interacts with glutamate receptors, cell adhesion molecules, and cytoskeletal elements. In fact, PSD-95 can regulate basal synaptic stability as well as the activity-dependent structural plasticity of the PSD and, therefore, of the excitatory chemical synapse. Several studies have shown that PSD-95 is highly enriched at excitatory synapses and have identified multiple protein structural domains and protein-protein interactions that mediate PSD-95 function and trafficking to the postsynaptic region. PSD-95 is also a target of several signaling pathways that induce posttranslational modifications, including palmitoylation, phosphorylation, ubiquitination, nitrosylation, and neddylation; these modifications determine the synaptic stability and function of PSD-95 and thus regulate the fates of individual dendritic spines in the nervous system. In the present work, we review the posttranslational modifications that regulate the synaptic localization of PSD-95 and describe their functional consequences. We also explore the signaling pathways that induce such changes.

The polarization signature from the circumstellar disks of classical Be stars

NASA Astrophysics Data System (ADS)

Halonen, R. J.; Jones, C. E.

2012-05-01

The scattering of light in the nonspherical circumstellar envelopes of classical Be stars produces distinct polarimetric properties that can be used to investigate the physical nature of the scattering environment. Both the continuum and emission line polarization are potentially important diagnostic tools in the modeling of these systems. We combine the use of a new multiple scattering code with an established non-LTE radiative transfer code to study the characteristic wavelength-dependence of the intrinsic polarization of classical Be stars. We construct models using realistic chemical composition and self-consistent calculations of the thermal structure of the disk, and then determine the fraction of emergent polarized light. In particular, the aim of this theoretical research project is to investigate the effect of gas density and metallicity on the observed polarization properties of classical Be stars.

Planning for coordinated space and ground-based ionospheric modification experiments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, M.C.

1990-10-01

The planning and conducting of coordinated space and ground-based ionospheric modification experiments are discussed. The purpose of these experiments is to investigate (1) the nonlinear VLF wave interaction with the ionospheric plasmas, and (2) the nonlinear propagation of VLF waves in the HF-modified ionosphere. It is expected that the HY-induced ionospheric density striations can render the nonlinear mode conversion of VLF waves into lower hybrid waves. Lower hybrid waves can also be excited parametrically by the VLF waves in the absence of the density striations if the VLF waves are intense enough. Laboratory experiments are planned for crosschecking the resultsmore » obtained from the field experiments.« less

Genome editing of crops: A renewed opportunity for food security.

PubMed

Georges, Fawzy; Ray, Heather

2017-01-02

Genome editing of crop plants is a rapidly advancing technology whereby targeted mutations can be introduced into a plant genome in a highly specific manner and with great precision. For the most part, the technology does not incorporate transgenic modifications and is far superior to conventional chemical mutagenesis. In this study we bring into focus some of the underlying differences between the 3 existing technologies: classical plant breeding, genetic modification and genome editing. We discuss some of the main achievements from each area and highlight their common characteristics and individual limitations, while emphasizing the unique capabilities of genome editing. We subsequently examine the possible regulatory mechanisms which governments may be inclined to use in assessing the status of genome edited products. If assessed on the basis of their phenotype rather than the process by which they are obtained, these products will be categorized as equivalent to those produced by classical mutagenesis. This would mean that genome edited products will not be subject to the restrictions imposed on genetically modified products, except in some cases where the mutation involves a large sequence insertion into the genome. We conclude by examining the potential of societal acceptance of genome editing technology, reinforced by a scientific perspective on promoting such acceptance.

Phase space effects on fast ion distribution function modeling in tokamaks

NASA Astrophysics Data System (ADS)

Podestà, M.; Gorelenkova, M.; Fredrickson, E. D.; Gorelenkov, N. N.; White, R. B.

2016-05-01

Integrated simulations of tokamak discharges typically rely on classical physics to model energetic particle (EP) dynamics. However, there are numerous cases in which energetic particles can suffer additional transport that is not classical in nature. Examples include transport by applied 3D magnetic perturbations and, more notably, by plasma instabilities. Focusing on the effects of instabilities, ad-hoc models can empirically reproduce increased transport, but the choice of transport coefficients is usually somehow arbitrary. New approaches based on physics-based reduced models are being developed to address those issues in a simplified way, while retaining a more correct treatment of resonant wave-particle interactions. The kick model implemented in the tokamak transport code TRANSP is an example of such reduced models. It includes modifications of the EP distribution by instabilities in real and velocity space, retaining correlations between transport in energy and space typical of resonant EP transport. The relevance of EP phase space modifications by instabilities is first discussed in terms of predicted fast ion distribution. Results are compared with those from a simple, ad-hoc diffusive model. It is then shown that the phase-space resolved model can also provide additional insight into important issues such as internal consistency of the simulations and mode stability through the analysis of the power exchanged between energetic particles and the instabilities.

Restriction-Modification systems interplay causes avoidance of GATC site in prokaryotic genomes.

PubMed

Ershova, Anna; Rusinov, Ivan; Vasiliev, Mikhail; Spirin, Sergey; Karyagina, Anna

2016-04-01

Palindromes are frequently underrepresented in prokaryotic genomes. Palindromic 5[Formula: see text]-GATC-3[Formula: see text] site is a recognition site of different Restriction-Modification (R-M) systems, as well as solitary methyltransferase Dam. Classical GATC-specific R-M systems methylate GATC and cleave unmethylated GATC. On the contrary, methyl-directed Type II restriction endonucleases cleave methylated GATC. Methylation of GATC by Dam methyltransferase is involved in the regulation of different cellular processes. The diversity of functions of GATC-recognizing proteins makes GATC sequence a good model for studying the reasons of palindrome avoidance in prokaryotic genomes. In this work, the influence of R-M systems and solitary proteins on the GATC site avoidance is described by a mathematical model. GATC avoidance is strongly associated with the presence of alternate (methyl-directed or classical Type II R-M system) genes in different strains of the same species, as we have shown for Streptococcus pneumoniae, Neisseria meningitidis, Eubacterium rectale, and Moraxella catarrhalis. We hypothesize that GATC avoidance can result from a DNA exchange between strains with different methylation status of GATC site within the process of natural transformation. If this hypothesis is correct, the GATC avoidance is a sign of a DNA exchange between bacteria with different methylation status in a mixed population.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Podesta, M.; Gorelenkova, M.; Fredrickson, E. D.

Here, integrated simulations of tokamak discharges typically rely on classical physics to model energetic particle (EP) dynamics. However, there are numerous cases in which energetic particles can suffer additional transport that is not classical in nature. Examples include transport by applied 3D magnetic perturbations and, more notably, by plasma instabilities. Focusing on the effects of instabilities,ad-hocmodels can empirically reproduce increased transport, but the choice of transport coefficients is usually somehow arbitrary. New approaches based on physics-based reduced models are being developed to address those issues in a simplified way, while retaining a more correct treatment of resonant wave-particle interactions. Themore » kick model implemented in the tokamaktransport code TRANSP is an example of such reduced models. It includes modifications of the EP distribution by instabilities in real and velocity space, retaining correlations between transport in energy and space typical of resonant EP transport. The relevance of EP phase space modifications by instabilities is first discussed in terms of predicted fast ion distribution. Results are compared with those from a simple, ad-hoc diffusive model. It is then shown that the phase-space resolved model can also provide additional insight into important issues such as internal consistency of the simulations and mode stability through the analysis of the power exchanged between energetic particles and the instabilities.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Podestà, M., E-mail: mpodesta@pppl.gov; Gorelenkova, M.; Fredrickson, E. D.

Integrated simulations of tokamak discharges typically rely on classical physics to model energetic particle (EP) dynamics. However, there are numerous cases in which energetic particles can suffer additional transport that is not classical in nature. Examples include transport by applied 3D magnetic perturbations and, more notably, by plasma instabilities. Focusing on the effects of instabilities, ad-hoc models can empirically reproduce increased transport, but the choice of transport coefficients is usually somehow arbitrary. New approaches based on physics-based reduced models are being developed to address those issues in a simplified way, while retaining a more correct treatment of resonant wave-particle interactions.more » The kick model implemented in the tokamak transport code TRANSP is an example of such reduced models. It includes modifications of the EP distribution by instabilities in real and velocity space, retaining correlations between transport in energy and space typical of resonant EP transport. The relevance of EP phase space modifications by instabilities is first discussed in terms of predicted fast ion distribution. Results are compared with those from a simple, ad-hoc diffusive model. It is then shown that the phase-space resolved model can also provide additional insight into important issues such as internal consistency of the simulations and mode stability through the analysis of the power exchanged between energetic particles and the instabilities.« less

Phase space effects on fast ion distribution function modeling in tokamaks

DOE Data Explorer

White, R. B. [Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States); Podesta, M. [Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States); Gorelenkova, M. [Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States); Fredrickson, E. D. [Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States); Gorelenkov, N. N. [Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States)

2016-06-01

Integrated simulations of tokamak discharges typically rely on classical physics to model energetic particle (EP) dynamics. However, there are numerous cases in which energetic particles can suffer additional transport that is not classical in nature. Examples include transport by applied 3D magnetic perturbations and, more notably, by plasma instabilities. Focusing on the effects of instabilities, ad-hoc models can empirically reproduce increased transport, but the choice of transport coefficients is usually somehow arbitrary. New approaches based on physics-based reduced models are being developed to address those issues in a simplified way, while retaining a more correct treatment of resonant wave-particle interactions. The kick model implemented in the tokamak transport code TRANSP is an example of such reduced models. It includes modifications of the EP distribution by instabilities in real and velocity space, retaining correlations between transport in energy and space typical of resonant EP transport. The relevance of EP phase space modifications by instabilities is first discussed in terms of predicted fast ion distribution. Results are compared with those from a simple, ad-hoc diffusive model. It is then shown that the phase-space resolved model can also provide additional insight into important issues such as internal consistency of the simulations and mode stability through the analysis of the power exchanged between energetic particles and the instabilities.

Self-synchronization for spread spectrum audio watermarks after time scale modification

NASA Astrophysics Data System (ADS)

Nadeau, Andrew; Sharma, Gaurav

2014-02-01

De-synchronizing operations such as insertion, deletion, and warping pose significant challenges for watermarking. Because these operations are not typical for classical communications, watermarking techniques such as spread spectrum can perform poorly. Conversely, specialized synchronization solutions can be challenging to analyze/ optimize. This paper addresses desynchronization for blind spread spectrum watermarks, detected without reference to any unmodified signal, using the robustness properties of short blocks. Synchronization relies on dynamic time warping to search over block alignments to find a sequence with maximum correlation to the watermark. This differs from synchronization schemes that must first locate invariant features of the original signal, or estimate and reverse desynchronization before detection. Without these extra synchronization steps, analysis for the proposed scheme builds on classical SS concepts and allows characterizes the relationship between the size of search space (number of detection alignment tests) and intrinsic robustness (continuous search space region covered by each individual detection test). The critical metrics that determine the search space, robustness, and performance are: time-frequency resolution of the watermarking transform, and blocklength resolution of the alignment. Simultaneous robustness to (a) MP3 compression, (b) insertion/deletion, and (c) time-scale modification is also demonstrated for a practical audio watermarking scheme developed in the proposed framework.

Genome editing of crops: A renewed opportunity for food security

PubMed Central

Georges, Fawzy

2017-01-01

ABSTRACT Genome editing of crop plants is a rapidly advancing technology whereby targeted mutations can be introduced into a plant genome in a highly specific manner and with great precision. For the most part, the technology does not incorporate transgenic modifications and is far superior to conventional chemical mutagenesis. In this study we bring into focus some of the underlying differences between the 3 existing technologies: classical plant breeding, genetic modification and genome editing. We discuss some of the main achievements from each area and highlight their common characteristics and individual limitations, while emphasizing the unique capabilities of genome editing. We subsequently examine the possible regulatory mechanisms which governments may be inclined to use in assessing the status of genome edited products. If assessed on the basis of their phenotype rather than the process by which they are obtained, these products will be categorized as equivalent to those produced by classical mutagenesis. This would mean that genome edited products will not be subject to the restrictions imposed on genetically modified products, except in some cases where the mutation involves a large sequence insertion into the genome. We conclude by examining the potential of societal acceptance of genome editing technology, reinforced by a scientific perspective on promoting such acceptance. PMID:28075688

Extension of the self-consistent-charge density-functional tight-binding method: third-order expansion of the density functional theory total energy and introduction of a modified effective coulomb interaction.

PubMed

Yang, Yang; Yu, Haibo; York, Darrin; Cui, Qiang; Elstner, Marcus

2007-10-25

The standard self-consistent-charge density-functional-tight-binding (SCC-DFTB) method (Phys. Rev. B 1998, 58, 7260) is derived by a second-order expansion of the density functional theory total energy expression, followed by an approximation of the charge density fluctuations by charge monopoles and an effective damped Coulomb interaction between the atomic net charges. The central assumptions behind this effective charge-charge interaction are the inverse relation of atomic size and chemical hardness and the use of a fixed chemical hardness parameter independent of the atomic charge state. While these approximations seem to be unproblematic for many covalently bound systems, they are quantitatively insufficient for hydrogen-bonding interactions and (anionic) molecules with localized net charges. Here, we present an extension of the SCC-DFTB method to incorporate third-order terms in the charge density fluctuations, leading to chemical hardness parameters that are dependent on the atomic charge state and a modification of the Coulomb scaling to improve the electrostatic treatment within the second-order terms. These modifications lead to a significant improvement in the description of hydrogen-bonding interactions and proton affinities of biologically relevant molecules.

Does loop quantum cosmology replace the big rip singularity by a non-singular bounce?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Haro, Jaume de, E-mail: jaime.haro@upc.edu

It is stated that holonomy corrections in loop quantum cosmology introduce a modification in Friedmann's equation which prevent the big rip singularity. Recently in [1] it has been proved that this modified Friedmann equation is obtained in an inconsistent way, what means that the results deduced from it, in particular the big rip singularity avoidance, are not justified. The problem is that holonomy corrections modify the gravitational part of the Hamiltonian of the system leading, after Legendre's transformation, to a non covariant Lagrangian which is in contradiction with one of the main principles of General Relativity. A more consistent waymore » to deal with the big rip singularity avoidance is to disregard modification in the gravitational part of the Hamiltonian, and only consider inverse volume effects [2]. In this case we will see that, not like the big bang singularity, the big rip singularity survives in loop quantum cosmology. Another way to deal with the big rip avoidance is to take into account geometric quantum effects given by the the Wheeler-De Witt equation. In that case, even though the wave packets spread, the expectation values satisfy the same equations as their classical analogues. Then, following the viewpoint adopted in loop quantum cosmology, one can conclude that the big rip singularity survives when one takes into account these quantum effects. However, the spreading of the wave packets prevents the recover of the semiclassical time, and thus, one might conclude that the classical evolution of the universe come to and end before the big rip is reached. This is not conclusive because. as we will see, it always exists other external times that allows us to define the classical and quantum evolution of the universe up to the big rip singularity.« less

Four Surgical Modifications to the Classic Elastase Perfusion Aneurysm Model Enable Haemodynamic Alterations and Extended Elastase Perfusion.

PubMed

Busch, Albert; Chernogubova, Ekaterina; Jin, Hong; Meurer, Felix; Eckstein, Hans-Henning; Kim, Mia; Maegdefessel, Lars

2018-04-24

Abdominal aortic aneurysm (AAA) is an individual and socioeconomic burden in today's ageing society. Treatment relies on surgical exclusion of the dilated aorta by open or endovascular repair. For research purposes, animal models are necessary and the elastase induced aneurysm model closely mimics end stage human aneurysm disease. To improve the translational value of this model, four modifications to the classic elastase perfusion procedure (PPE) in relation to human aneurysm morphology were conducted. In ten week old male C57BL/6J wild type mice the PPE procedure was modified in four ways using two different techniques. Flow alteration was simulated by partial ligation of the common iliac artery or the distal aorta. Additionally, careful exploration of the abdominal aortic branches allowed PPE induction at the suprarenal and iliac level. Molecular biology, ultrasound, and immunohistochemistry were used to evaluate these pilot results. Two aortic outflow obstructions simulating distal aortic or iliac stenosis significantly increase murine AAA diameter (p = .046), and affect local vascular wall remodelling. Suprarenal aortic dissection allows a juxtarenal aneurysm to be induced, similar to the angiotensin II induced aneurysm model. A separate investigation for canonical activation of transforming growth factor β in the two embryonically distinct juxtarenal and infrarenal segments showed no distinct difference. Creating an aortoiliac bifurcated aneurysm completes the mimicry of human aneurysm morphology. The alteration of the classic PPE aneurysm by outflow modulation and further elastase perfusion to the juxtarenal and aortoiliac segment modifies morphology and diameter, and thus increases the translational value in future research. Copyright © 2018 European Society for Vascular Surgery. Published by Elsevier B.V. All rights reserved.

Replacement of Expensive, Disposable Instruments With Old-fashioned Surgical Techniques for Improved Cost-effectiveness in Laparoscopic Hysterectomy

PubMed Central

Morrison, John E.

2004-01-01

Objective: Patients demand that health care and procedures in rural areas be provided by ambulatory surgery centers close to home. However, the reimbursement rate for such procedures in ambulatory centers is extremely low, so a standard classic intrafascial supracervical hysterectomy procedure needs to be more cost effective to be performed there. Instruments and disposable devices can make up ≥50% of hospital costs for this procedure, so any cost reduction has to focus on this aspect. Methods: We identified the 3 most expensive disposable devices: (1) an Endostapler, US $498 and 3 staple reloads, US $179 each; (2) a calibrated uterine resection tool 15 mm for encoring of the endocervical canal, US $853; and (3) a serrated edged macro morcellator for intraabdominal uterus morcellation, US $321, and substituted them using classic conservative surgical techniques. Results: From September 2001 to September 2002, we performed 26 procedures with this modified technique at an ambulatory surgery center with a follow-up of 6.7 (2 to 14) months. This modified operative technique was feasible; no conversions were necessary, and no complications occurred. Cost savings were US $2209 per procedure; additional costs were US $266.33 for suture material and an Endopouch, resulting in an overall savings of US $50 509.42. The disadvantage was an increase in operating room time of about 1 hour 20 minutes per case. Conclusion: These modifications in the classic intrafascial supracervical hysterectomy technique have proven to be feasible, safe, and highly cost effective, especially for a rural ambulatory surgery center. Long-term follow-up is necessary to further evaluate these operative modifications. PMID:15119671

Phase space explorations in time dependent density functional theory

NASA Astrophysics Data System (ADS)

Rajam, Aruna K.

Time dependent density functional theory (TDDFT) is one of the useful tools for the study of the dynamic behavior of correlated electronic systems under the influence of external potentials. The success of this formally exact theory practically relies on approximations for the exchange-correlation potential which is a complicated functional of the co-ordinate density, non-local in space and time. Adiabatic approximations (such as ALDA), which are local in time, are most commonly used in the increasing applications of the field. Going beyond ALDA, has been proved difficult leading to mathematical inconsistencies. We explore the regions where the theory faces challenges, and try to answer some of them via the insights from two electron model systems. In this thesis work we propose a phase-space extension of the TDDFT. We want to answer the challenges the theory is facing currently by exploring the one-body phase-space. We give a general introduction to this theory and its mathematical background in the first chapter. In second chapter, we carryout a detailed study of instantaneous phase-space densities and argue that the functionals of distributions can be a better alternative to the nonlocality issue of the exchange-correlation potentials. For this we study in detail the interacting and the non-interacting phase-space distributions for Hookes atom model. The applicability of ALDA-based TDDFT for the dynamics in strongfields can become severely problematic due to the failure of single-Slater determinant picture.. In the third chapter, we analyze how the phase-space distributions can shine some light into this problem. We do a comparative study of Kohn-Sham and interacting phase-space and momentum distributions for single ionization and double ionization systems. Using a simple model of two-electron systems, we have showed that the momentum distribution computed directly from the exact KS system contains spurious oscillations: a non-classical description of the essentially classical two-electron dynamics. In Time dependent density matrix functional theory (TDDMFT), the evolution scheme of the 1RDM (first order reduced density matrix) contains second-order reduced density matrix (2RDM), which has to be expressed in terms of 1RDMs. Any non-correlated approximations (Hartree-Fock) for 2RDM would fail to capture the natural occupations of the system. In our fourth chapter, we show that by applying the quasi-classical and semi-classical approximations one can capture the natural occupations of the excited systems. We study a time-dependent Moshinsky atom model for this. The fifth chapter contains a comparative work on the existing non-local exchange-correlation kernels that are based on current density response frame work and the co-moving frame work. We show that the two approaches though coinciding with each other in linear response regime, actually turn out to be different in non-linear regime.

Metal Ion Modeling Using Classical Mechanics

PubMed Central

2017-01-01

Metal ions play significant roles in numerous fields including chemistry, geochemistry, biochemistry, and materials science. With computational tools increasingly becoming important in chemical research, methods have emerged to effectively face the challenge of modeling metal ions in the gas, aqueous, and solid phases. Herein, we review both quantum and classical modeling strategies for metal ion-containing systems that have been developed over the past few decades. This Review focuses on classical metal ion modeling based on unpolarized models (including the nonbonded, bonded, cationic dummy atom, and combined models), polarizable models (e.g., the fluctuating charge, Drude oscillator, and the induced dipole models), the angular overlap model, and valence bond-based models. Quantum mechanical studies of metal ion-containing systems at the semiempirical, ab initio, and density functional levels of theory are reviewed as well with a particular focus on how these methods inform classical modeling efforts. Finally, conclusions and future prospects and directions are offered that will further enhance the classical modeling of metal ion-containing systems. PMID:28045509

A new class of ensemble conserving algorithms for approximate quantum dynamics: Theoretical formulation and model problems.

PubMed

Smith, Kyle K G; Poulsen, Jens Aage; Nyman, Gunnar; Rossky, Peter J

2015-06-28

We develop two classes of quasi-classical dynamics that are shown to conserve the initial quantum ensemble when used in combination with the Feynman-Kleinert approximation of the density operator. These dynamics are used to improve the Feynman-Kleinert implementation of the classical Wigner approximation for the evaluation of quantum time correlation functions known as Feynman-Kleinert linearized path-integral. As shown, both classes of dynamics are able to recover the exact classical and high temperature limits of the quantum time correlation function, while a subset is able to recover the exact harmonic limit. A comparison of the approximate quantum time correlation functions obtained from both classes of dynamics is made with the exact results for the challenging model problems of the quartic and double-well potentials. It is found that these dynamics provide a great improvement over the classical Wigner approximation, in which purely classical dynamics are used. In a special case, our first method becomes identical to centroid molecular dynamics.

Entanglement in Quantum-Classical Hybrid

NASA Technical Reports Server (NTRS)

Zak, Michail

2011-01-01

It is noted that the phenomenon of entanglement is not a prerogative of quantum systems, but also occurs in other, non-classical systems such as quantum-classical hybrids, and covers the concept of entanglement as a special type of global constraint imposed upon a broad class of dynamical systems. Application of hybrid systems for physics of life, as well as for quantum-inspired computing, has been outlined. In representing the Schroedinger equation in the Madelung form, there is feedback from the Liouville equation to the Hamilton-Jacobi equation in the form of the quantum potential. Preserving the same topology, the innovators replaced the quantum potential with other types of feedback, and investigated the property of these hybrid systems. A function of probability density has been introduced. Non-locality associated with a global geometrical constraint that leads to an entanglement effect was demonstrated. Despite such a quantum like characteristic, the hybrid can be of classical scale and all the measurements can be performed classically. This new emergence of entanglement sheds light on the concept of non-locality in physics.

Smoothed quantum-classical states in time-irreversible hybrid dynamics

NASA Astrophysics Data System (ADS)

Budini, Adrián A.

2017-09-01

We consider a quantum system continuously monitored in time which in turn is coupled to an arbitrary dissipative classical system (diagonal reduced density matrix). The quantum and classical dynamics can modify each other, being described by an arbitrary time-irreversible hybrid Lindblad equation. Given a measurement trajectory, a conditional bipartite stochastic state can be inferred by taking into account all previous recording information (filtering). Here, we demonstrate that the joint quantum-classical state can also be inferred by taking into account both past and future measurement results (smoothing). The smoothed hybrid state is estimated without involving information from unobserved measurement channels. Its average over recording realizations recovers the joint time-irreversible behavior. As an application we consider a fluorescent system monitored by an inefficient photon detector. This feature is taken into account through a fictitious classical two-level system. The average purity of the smoothed quantum state increases over that of the (mixed) state obtained from the standard quantum jump approach.

Effects of ICRF power on SOL density profiles and LH coupling during simultaneous LH and ICRF operation on Alcator C-Mod

NASA Astrophysics Data System (ADS)

Lau, C.; Lin, Y.; Wallace, G.; Wukitch, S. J.; Hanson, G. R.; Labombard, B.; Ochoukov, R.; Shiraiwa, S.; Terry, J.

2013-09-01

A dedicated experiment during simultaneous lower hybrid (LH) and ion cyclotron range-of-frequencies (ICRF) operations is carried out to evaluate and understand the effects of ICRF power on the scrape-off-layer (SOL) density profiles and on the resultant LH coupling for a wide range of plasma parameters on Alcator C-Mod. Operation of the LH launcher with the adjacent ICRF antenna significantly degrades LH coupling while operation with the ICRF antenna that is not magnetically connected to the LH launcher minimally affects LH coupling. An X-mode reflectometer system at three poloidal locations adjacent to the LH launcher and a visible video camera imaging the LH launcher are used to measure local SOL density profile and emissivity modifications with the application of LH and LH + ICRF power. These measurements confirm that the density in front of the LH launcher depends strongly on the magnetic field line mapping of the active ICRF antenna. Reflectometer measurements also observe both ICRF-driven and LH-driven poloidal density profile asymmetries, especially a strong density depletion at certain poloidal locations in front of the LH launcher during operation with a magnetically connected ICRF antenna. The results indicate that understanding both LH-driven flows and ICRF sheath driven flows may be necessary to understand the observed density profile modifications and LH coupling results during simultaneous LH + ICRF operation.

A Finite-Difference Time-Domain Model of Artificial Ionospheric Modification

NASA Astrophysics Data System (ADS)

Cannon, Patrick; Honary, Farideh; Borisov, Nikolay

Experiments in the artificial modification of the ionosphere via a radio frequency pump wave have observed a wide range of non-linear phenomena near the reflection height of an O-mode wave. These effects exhibit a strong aspect-angle dependence thought to be associated with the process by which, for a narrow range of off-vertical launch angles, the O-mode pump wave can propagate beyond the standard reflection height at X=1 as a Z-mode wave and excite additional plasma activity. A numerical model based on Finite-Difference Time-Domain method has been developed to simulate the interaction of the pump wave with an ionospheric plasma and investigate different non-linear processes involved in modification experiments. The effects on wave propagation due to plasma inhomogeneity and anisotropy are introduced through coupling of the Lorentz equation of motion for electrons and ions to Maxwell’s wave equations in the FDTD formulation, leading to a model that is capable of exciting a variety of plasma waves including Langmuir and upper-hybrid waves. Additionally, discretized equations describing the time-dependent evolution of the plasma fluid temperature and density are included in the FDTD update scheme. This model is used to calculate the aspect angle dependence and angular size of the radio window for which Z-mode excitation occurs, and the results compared favourably with both theoretical predictions and experimental observations. The simulation results are found to reproduce the angular dependence on electron density and temperature enhancement observed experimentally. The model is used to investigate the effect of different initial plasma density conditions on the evolution of non-linear effects, and demonstrates that the inclusion of features such as small field-aligned density perturbations can have a significant influence on wave propagation and the magnitude of temperature and density enhancements.

Influence of the Surface Functional Group Density on the Carbon-Nanotube-Induced α-Chymotrypsin Structure and Activity Alterations.

PubMed

Zhao, Xingchen; Hao, Fang; Lu, Dawei; Liu, Wei; Zhou, Qunfang; Jiang, Guibin

2015-08-26

Because of the special properties of carbon nanotubes (CNTs), their applications have been introduced to many fields. The biosafety of these emerging materials is of high concern concomitantly. Because CNTs may initially bind with proteins in biofluids before they exert biological effects, it is of great importance to understand how the target proteins interact with these exogenous nanomaterials. Here we investigated the interaction between α-chymotrypsin (α-ChT) and carboxylized multiwalled CNTs in a simulated biophysical environment utilizing the techniques of fluorescence, UV-vis, circular dichroism spectroscopy, ζ potential, atomic force microscopy, and bicinchoninic acid analysis. It was demonstrated that CNTs interacted with α-ChT through electrostatic forces, causing a decrement in the α-helix and an increment in the β-sheet content of the protein. The protein fluorescence was quenched in a static mode. The increase in the surface modification density of CNTs enhanced the protein absorption and decreased the enzymatic activity correspondingly. α-ChT activity inhibition induced by CNTs with low surface modification density exhibited noncompetitive characteristics; however, a competitive feature was observed when CNTs with high surface modification density interacted with the protein. An increase of the ionic strength in the reaction buffer may help to reduce the interaction between CNTs and α-ChT because the high ionic strength may favor the release of the protein from binding on a CNT surface modified with functional groups. Accordingly, the functionalization density on the CNT surface plays an important role in the regulation of their biological effects and is worthy of concern when new modified CNTs are developed.

Long-lasting D-region ionospheric modifications, caused by intense lightning in association with elve and sprite pairs

NASA Astrophysics Data System (ADS)

Haldoupis, Christos; Cohen, Morris; Cotts, Benjamin; Arnone, Enrico; Inan, Umran

2012-08-01

Observations show that intense +CG lightning discharges which trigger both an elve and a sprite are associated with long-lasting conductivity modifications in the upper D-region ionosphere. They are observed as strong perturbations in VLF signals propagating through the disturbed region, manifested as LOng Recovery Early VLF events (LORE), which can last up to 30 minutes. These same ionospheric modifications are also responsible for step-like changes, seen mostly in off-storm VLF transmissions, which offset signal levels even for longer times. The evidence suggests that when a very intense positive cloud to ground lightning stroke leads to an elve and a high altitude sprite, and possibly a sprite halo as well, there is production of long lasting elevations in electron density at VLF reflection heights that cause LOREs and severe effects on VLF propagation. The present results confirm past predictions and postulations that elves may be accompanied by long-lasting electron density perturbations in the lower ionosphere.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Eremin, N. N., E-mail: neremin@geol.msu.ru; Grechanovsky, A. E.; Marchenko, E. I.

Semi-empirical and ab initio theoretical investigation of crystal structure geometry, interatomic distances, phase densities and elastic properties for some CaAl{sub 2}O{sub 4} phases under pressures up to 200 GPa was performed. Two independent simulation methods predicted the appearance of a still unknown super-dense CaAl{sub 2}O{sub 4} modification. In this structure, the Al coordination polyhedron might be described as distorted one with seven vertices. Ca atoms were situated inside polyhedra with ten vertices and Ca–O distances from 1.96 to 2.49 Å. It became the densest modification under pressures of 170 GPa (density functional theory prediction) or 150 GPa (semi-empirical prediction). Bothmore » approaches indicated that this super-dense CaAl{sub 2}O{sub 4} modification with a “stuffed α-PbO{sub 2}” type structure could be a probable candidate for mutual accumulation of Ca and Al in the lower mantle. The existence of this phase can be verified experimentally using high pressure techniques.« less

Structure of Hydrophobically Modified Phytoglycogen Nanoparticles

NASA Astrophysics Data System (ADS)

Atkinson, John; Nickels, Jonathan; Dutcher, John; Katsaras, John

Phytoglycogen is a highly branched, polysaccharide nanoparticle produced by some varieties of plants including sweet corn. These particles are attractive candidates for cosmetic, industrial and biomedical applications. Many of these applications result from phytoglycogen's unique interaction with water: (1) high solubility; (2) low viscosity and high stability in aqueous dispersions; and (3) a remarkable capacity to sequester and retain water. Neutron scattering measurements of native phytoglycogen revealed that the particles have uniform size, uniform radial particle density, and a high level of hydration. Hydrophobically modifying the outer surface of the hydrophilic nanoparticles opens up new applications in food and biomedicine, such as solubilizing and stabilizing bioactive compounds. One such modification is octenyl succinate anhydride (OSA), where the hydrophobicity can be tuned by adjusting the degree of substitution. I will present the results of small angle neutron scattering (SANS) measurements of aqueous dispersions of OSA-modified phytoglycogen with two different degrees of modification. Contrast series SANS measurements have yielded information about the radial density profile, providing insight into the nature of the chemical modification of the particles.

Adhesion and Growth of Vascular Smooth Muscle Cells on Nanostructured and Biofunctionalized Polyethylene

PubMed Central

Novotna, Katarina; Bacakova, Marketa; Kasalkova, Nikola Slepickova; Slepicka, Petr; Lisa, Vera; Svorcik, Vaclav; Bacakova, Lucie

2013-01-01

Cell colonization of synthetic polymers can be regulated by physical and chemical modifications of the polymer surface. High-density and low-density polyethylene (HDPE and LDPE) were therefore activated with Ar+ plasma and grafted with fibronectin (Fn) or bovine serum albumin (BSA). The water drop contact angle usually decreased on the plasma-treated samples, due to the formation of oxidized groups, and this decrease was inversely related to the plasma exposure time (50–300 s). The presence of nitrogen and sulfur on the polymer surface, revealed by X-ray photoelectron spectroscopy (XPS), and also by immunofluorescence staining, showed that Fn and BSA were bound to this surface, particularly to HDPE. Plasma modification and grafting with Fn and BSA increased the nanoscale surface roughness of the polymer. This was mainly manifested on HDPE. Plasma treatment and grafting with Fn or BSA improved the adhesion and growth of vascular smooth muscle cells in a serum-supplemented medium. The final cell population densities on day 6 after seeding were on an average higher on LDPE than on HDPE. In a serum-free medium, BSA grafted to the polymer surface hampered cell adhesion. Thus, the cell behavior on polyethylene can be modulated by its type, intensity of plasma modification, grafting with biomolecules, and composition of the culture medium. PMID:28809234

Enhancing the performance of NaNbO3 triboelectric nanogenerators by dielectric modulation and electronegative modification

NASA Astrophysics Data System (ADS)

Lai, Meihui; Cheng, Lu; Xi, Yi; Wu, Yinghui; Hu, Chengguo; Guo, Hengyu; Du, Bolun; Liu, Guanlin; Liu, Qipeng; Liu, Ruchuan

2018-01-01

Increasing the triboelectric charge density on the friction layer of polydimethylsiloxane (PDMS) is a basic approach towards improving the output performance of a triboelectric nanogenerator (TENG). Most previous work focuses on the surface structure or dielectric properties, nonetheless, a few studies have focused on electronegative modification. NaNbO3-PDMS TENG (N-TENG) devices are fabricated by dispersing cubic NaNbO3, which is a lead-free piezoelectric material with molecular oxygen dangling bonds on the surface of the crystal, into the PDMS at different mass ratios. When the mass ratio is 7 wt%, the maximum output performance of the N-TENG is obtained. The open-circuit voltage is 550 V, the short-circuit current is 16 µA, and the effective power densities reach up to 5.5 W m-2 at a load resistance of ~100 MΩ. The N-TENG has been used to assemble self-powered electronic watches and illuminate commercial light-emitting diodes, respectively. Its fundamental mechanism has also been discussed in detail from the perspective of dielectric modulation and electronegative modification. This N-TENG technology is revealed to be a splendid candidate for application in large-scale device fabrication, flexible sensors and biological devices thanks to its easy fabrication process, low consumption, high output power density and biocompatibility.

Questioning the cerebellar doctrine.

PubMed

Galliano, Elisa; De Zeeuw, Chris I

2014-01-01

The basic principles of cerebellar function were originally described by Flourens, Cajal, and Marr/Albus/Ito, and they constitute the pillars of what can be considered to be the classic cerebellar doctrine. In their concepts, the main cerebellar function is to control motor behavior, Purkinje cells are the only cortical neuron receiving and integrating inputs from climbing fiber and mossy-parallel fiber pathways, and plastic modification at the parallel fiber synapses onto Purkinje cells constitutes the substrate of motor learning. Yet, because of recent technical advances and new angles of investigation, all pillars of the cerebellar doctrine now face regular re-examination. In this review, after summarizing the classic concepts and recent disputes, we attempt to synthesize an integrated view and propose a revisited version of the cerebellar doctrine. © 2014 Elsevier B.V. All rights reserved.

The Potential Energy Density in Transverse String Waves Depends Critically on Longitudinal Motion

ERIC Educational Resources Information Center

Rowland, David R.

2011-01-01

The question of the correct formula for the potential energy density in transverse waves on a taut string continues to attract attention (e.g. Burko 2010 "Eur. J. Phys." 31 L71), and at least three different formulae can be found in the literature, with the classic text by Morse and Feshbach ("Methods of Theoretical Physics" pp 126-127) stating…

Small-Scale Production of High-Density Dry Ice: A Variant Combination of Two Classic Demonstrations

ERIC Educational Resources Information Center

Flowers, Paul A.

2009-01-01

Easily recoverable, thumb-sized pieces of high-density dry ice are conveniently produced by deposition of carbon dioxide within a test tube submerged in liquid nitrogen. A carbon dioxide-filled balloon sealed over the mouth of the test tube serves as a gas reservoir, and further permits a dramatic demonstration of both the gas-to-solid phase…

Plasma modification of sisal and high-density polyethylene composites : effect on mechanical properties

Treesearch

A.R. Martin; S. Manolache; L.H.C. Mattoso; R.M. Rowell; F. Denes

2000-01-01

Sisal fibers and finely powdered high-density polyethylene were surface functionalized using dichlorosilane (DS) under R-F plasma conditions to improve interfacial adhesion between the two dissimilar substrates. The functionalized polyethylene (70%) and sisal (30%) were compounded on four different ways using thermokinetic mixer and injected molded into composites...

Ski areas affect Pacific marten movement, habitat use, and density

Treesearch

Keith M. Slauson; William J. Zielinski; Michael K. Schwartz

2017-01-01

Alpine ski recreation is one of the most popular outdoor winter sports globally but often involves habitat modification and dense human activity, both of which can harm wildlife. We investigated the effects of ski area development and winter recreation activities on movement, occupancy, and density of Pacific martens (Martes caurina) in the Lake...

Fission-Fusion: A new reaction mechanism for nuclear astrophysics based on laser-ion acceleration

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thirolf, P. G.; Gross, M.; Allinger, K.

We propose to produce neutron-rich nuclei in the range of the astrophysical r-process around the waiting point N = 126 by fissioning a dense laser-accelerated thorium ion bunch in a thorium target (covered by a CH{sub 2} layer), where the light fission fragments of the beam fuse with the light fission fragments of the target. Via the 'hole-boring' mode of laser Radiation Pressure Acceleration using a high-intensity, short pulse laser, very efficiently bunches of {sup 232}Th with solid-state density can be generated from a Th target and a deuterated CD{sub 2} foil, both forming the production target assembly. Laser-accelerated Thmore » ions with about 7 MeV/u will pass through a thin CH{sub 2} layer placed in front of a thicker second Th foil (both forming the reaction target) closely behind the production target and disintegrate into light and heavy fission fragments. In addition, light ions (d,C) from the CD{sub 2} layer of the production target will be accelerated as well, inducing the fission process of {sup 232}Th also in the second Th layer. The laser-accelerated ion bunches with solid-state density, which are about 10{sup 14} times more dense than classically accelerated ion bunches, allow for a high probability that generated fission products can fuse again. The high ion beam density may lead to a strong collective modification of the stopping power, leading to significant range and thus yield enhancement. Using a high-intensity laser as envisaged for the ELI-Nuclear Physics project in Bucharest (ELI-NP), order-of-magnitude estimates promise a fusion yield of about 10{sup 3} ions per laser pulse in the mass range of A = 180-190, thus enabling to approach the r-process waiting point at N = 126.« less

Rough Interface Effects on N-S Proximity-Contact Systems

NASA Astrophysics Data System (ADS)

Nagato, Yasushi; Nagai, Katsuhiko

2003-03-01

We discuss the influence of atomic scale roughness of the interface on the properties of the N-S contact systems. To treat the interface roughness effects we extend our previous quasi-classical theory of the rough surface effect and construct a formal solution for the quasi-classical Green's function. We apply the formulation to N-S systems with two-dimensional anisotropic dx2-y2 superconductor and calculate the self-consistent pair potential and the density of states at the interface.

Entanglement-assisted quantum quasicyclic low-density parity-check codes

NASA Astrophysics Data System (ADS)

Hsieh, Min-Hsiu; Brun, Todd A.; Devetak, Igor

2009-03-01

We investigate the construction of quantum low-density parity-check (LDPC) codes from classical quasicyclic (QC) LDPC codes with girth greater than or equal to 6. We have shown that the classical codes in the generalized Calderbank-Skor-Steane construction do not need to satisfy the dual-containing property as long as preshared entanglement is available to both sender and receiver. We can use this to avoid the many four cycles which typically arise in dual-containing LDPC codes. The advantage of such quantum codes comes from the use of efficient decoding algorithms such as sum-product algorithm (SPA). It is well known that in the SPA, cycles of length 4 make successive decoding iterations highly correlated and hence limit the decoding performance. We show the principle of constructing quantum QC-LDPC codes which require only small amounts of initial shared entanglement.

Partially suppressed shot noise in hopping conduction: observation in SiGe quantum wells

PubMed

Kuznetsov; Mendez; Zuo; Snider; Croke

2000-07-10

We have observed shot noise in the hopping conduction of two-dimensional carriers confined in a p-type SiGe quantum well at a temperature of 4 K. Moreover, shot noise is suppressed relative to its "classical" value 2eI by an amount that depends on the length of the sample and the carrier density. We have found a suppression factor to the classical value of about one-half for a 2 &mgr;m long sample, and of one-fifth for a 5 &mgr;m sample. In each case, the factor decreased slightly as the density increased toward the insulator-metal transition. We explain these results in terms of the characteristic length ( approximately 1 &mgr;m in our case) of the inherent inhomogeneity of hopping transport, obtained from percolation theory.

Car and Parrinello meet Green and Kubo: simulating atomic heat transport from equilibrium ab initio molecular dynamics

NASA Astrophysics Data System (ADS)

Baroni, Stefano

Modern simulation methods based on electronic-structure theory have long been deemed unfit to compute heat transport coefficients within the Green-Kubo formalism. This is so because the quantum-mechanical energy density from which the heat flux is derived is inherently ill defined, thus allegedly hampering the use of the Green-Kubo formula. While this objection would actually apply to classical systems as well, I will demonstrate that the thermal conductivity is indeed independent of the specific microscopic expression for the energy density and current from which it is derived. This fact results from a kind of gauge invariance stemming from energy conservation and extensivity, which I will illustrate numerically for a classical Lennard-Jones fluid. I will then introduce an expression for the adiabatic energy flux, derived within density-functional theory, that allows simulating atomic heat transport using equilibrium ab initio molecular dynamics. The resulting methodology is demonstrated by comparing results from ab-initio and classical molecular-dynamics simulations of a model liquid-Argon system, for which accurate inter-atomic potentials are derived by the force-matching method, and applied to compute the thermal conductivity of heavy water at ambient conditions. The problem of evaluating transport coefficients along with their accuracy from relatively short trajectories is finally addressed and discussed with a few representative examples. Partially funded by the European Union through the MaX Centre of Excellence (Grant No. 676598).

Pathways to dewetting in hydrophobic confinement

PubMed Central

Remsing, Richard C.; Xi, Erte; Vembanur, Srivathsan; Sharma, Sumit; Debenedetti, Pablo G.; Garde, Shekhar; Patel, Amish J.

2015-01-01

Liquid water can become metastable with respect to its vapor in hydrophobic confinement. The resulting dewetting transitions are often impeded by large kinetic barriers. According to macroscopic theory, such barriers arise from the free energy required to nucleate a critical vapor tube that spans the region between two hydrophobic surfaces—tubes with smaller radii collapse, whereas larger ones grow to dry the entire confined region. Using extensive molecular simulations of water between two nanoscopic hydrophobic surfaces, in conjunction with advanced sampling techniques, here we show that for intersurface separations that thermodynamically favor dewetting, the barrier to dewetting does not correspond to the formation of a (classical) critical vapor tube. Instead, it corresponds to an abrupt transition from an isolated cavity adjacent to one of the confining surfaces to a gap-spanning vapor tube that is already larger than the critical vapor tube anticipated by macroscopic theory. Correspondingly, the barrier to dewetting is also smaller than the classical expectation. We show that the peculiar nature of water density fluctuations adjacent to extended hydrophobic surfaces—namely, the enhanced likelihood of observing low-density fluctuations relative to Gaussian statistics—facilitates this nonclassical behavior. By stabilizing isolated cavities relative to vapor tubes, enhanced water density fluctuations thus stabilize novel pathways, which circumvent the classical barriers and offer diminished resistance to dewetting. Our results thus suggest a key role for fluctuations in speeding up the kinetics of numerous phenomena ranging from Cassie–Wenzel transitions on superhydrophobic surfaces, to hydrophobically driven biomolecular folding and assembly. PMID:26100866

Pathways to dewetting in hydrophobic confinement.

PubMed

Remsing, Richard C; Xi, Erte; Vembanur, Srivathsan; Sharma, Sumit; Debenedetti, Pablo G; Garde, Shekhar; Patel, Amish J

2015-07-07

Liquid water can become metastable with respect to its vapor in hydrophobic confinement. The resulting dewetting transitions are often impeded by large kinetic barriers. According to macroscopic theory, such barriers arise from the free energy required to nucleate a critical vapor tube that spans the region between two hydrophobic surfaces--tubes with smaller radii collapse, whereas larger ones grow to dry the entire confined region. Using extensive molecular simulations of water between two nanoscopic hydrophobic surfaces, in conjunction with advanced sampling techniques, here we show that for intersurface separations that thermodynamically favor dewetting, the barrier to dewetting does not correspond to the formation of a (classical) critical vapor tube. Instead, it corresponds to an abrupt transition from an isolated cavity adjacent to one of the confining surfaces to a gap-spanning vapor tube that is already larger than the critical vapor tube anticipated by macroscopic theory. Correspondingly, the barrier to dewetting is also smaller than the classical expectation. We show that the peculiar nature of water density fluctuations adjacent to extended hydrophobic surfaces--namely, the enhanced likelihood of observing low-density fluctuations relative to Gaussian statistics--facilitates this nonclassical behavior. By stabilizing isolated cavities relative to vapor tubes, enhanced water density fluctuations thus stabilize novel pathways, which circumvent the classical barriers and offer diminished resistance to dewetting. Our results thus suggest a key role for fluctuations in speeding up the kinetics of numerous phenomena ranging from Cassie-Wenzel transitions on superhydrophobic surfaces, to hydrophobically driven biomolecular folding and assembly.

New use for CETSA: monitoring innate immune receptor stability via post-translational modification by OGT.

PubMed

Drake, Walter R; Hou, Ching-Wen; Zachara, Natasha E; Grimes, Catherine Leimkuhler

2018-06-01

O-GlcNAcylation is a dynamic and functionally diverse post-translational modification shown to affect thousands of proteins, including the innate immune receptor nucleotide-binding oligomerization domain-containing protein 2 (Nod2). Mutations of Nod2 (R702W, G908R and 1007 fs) are associated with Crohn's disease and have lower stabilities compared to wild type. Cycloheximide (CHX)-chase half-life assays have been used to show that O-GlcNAcylation increases the stability and response of both wild type and Crohn's variant Nod2, R702W. A more rapid method to assess stability afforded by post-translational modifications is necessary to fully comprehend the correlation between NLR stability and O-GlcNAcylation. Here, a recently developed cellular thermal shift assay (CETSA) that is typically used to demonstrate protein-ligand binding was adapted to detect shifts in protein stabilization upon increasing O-GlcNAcylation levels in Nod2. This assay was used as a method to predict if other Crohn's associated Nod2 variants were O-GlcNAcylated, and also identified the modification on another NLR, Nod1. Classical immunoprecipitations and NF-κB transcriptional assays were used to confirm the presence and effect of this modification on these proteins. The results presented here demonstrate that CETSA is a convenient method that can be used to detect the stability effect of O-GlcNAcylation on O-GlcNAc-transferase (OGT) client proteins and will be a powerful tool in studying post-translational modification.

Applications of Density Functional Theory in Soft Condensed Matter

NASA Astrophysics Data System (ADS)

Löwen, Hartmut

Applications of classical density functional theory (DFT) to soft matter systems like colloids, liquid crystals and polymer solutions are discussed with a focus on the freezing transition and on nonequilibrium Brownian dynamics. First, after a brief reminder of equilibrium density functional theory, DFT is applied to the freezing transition of liquids into crystalline lattices. In particular, spherical particles with radially symmetric pair potentials will be treated (like hard spheres, the classical one-component plasma or Gaussian-core particles). Second, the DFT will be generalized towards Brownian dynamics in order to tackle nonequilibrium problems. After a general introduction to Brownian dynamics using the complementary Smoluchowski and Langevin pictures appropriate for the dynamics of colloidal suspensions, the dynamical density functional theory (DDFT) will be derived from the Smoluchowski equation. This will be done first for spherical particles (e.g. hard spheres or Gaussian-cores) without hydrodynamic interactions. Then we show how to incorporate hydrodynamic interactions between the colloidal particles into the DDFT framework and compare to Brownian dynamics computer simulations. Third orientational degrees of freedom (rod-like particles) will be considered as well. In the latter case, the stability of intermediate liquid crystalline phases (isotropic, nematic, smectic-A, plastic crystals etc) can be predicted. Finally, the corresponding dynamical extension of density functional theory towards orientational degrees of freedom is proposed and the collective behaviour of "active" (self-propelled) Brownian particles is briefly discussed.

Plasma Modification of Graphite Fibers and Its Effect on Composite Properties.

DTIC Science & Technology

1983-08-01

liquids have been difficult to measure with adequate accuracy. As a result, critical surface energy data are not readily available. A flotation method...tension of the fiber surface. However, the fiber density must always exceed the density of the flotation liquid. Although this is a very useful...technioue, it is inanplicable to graphite fiber due to its irregular surface structure, small filament diameter and small difference in density with flotation

Contribution to the beam plasma material interactions during material processing with TEA CO2 laser radiation

NASA Astrophysics Data System (ADS)

Jaschek, Rainer; Konrad, Peter E.; Mayerhofer, Roland; Bergmann, Hans W.; Bickel, Peter G.; Kowalewicz, Roland; Kuttenberger, Alfred; Christiansen, Jens

1995-03-01

The TEA-CO2-laser (transversely excited atmospheric pressure) is a tool for the pulsed processing of materials with peak power densities up to 1010 W/cm2 and a FWHM of 70 ns. The interaction between the laser beam, the surface of the work piece and the surrounding atmosphere as well as gas pressure and the formation of an induced plasma influences the response of the target. It was found that depending on the power density and the atmosphere the response can take two forms. (1) No target modification due to optical break through of the atmosphere and therefore shielding of the target (air pressure above 10 mbar, depending on the material). (2) Processing of materials (air pressure below 10 mbar, depending on the material) with melting of metallic surfaces (power density above 0.5 109 W/cm2), hole formation (power density of 5 109 W/cm2) and shock hardening (power density of 3.5 1010 W/cm2). All those phenomena are usually linked with the occurrence of laser supported combustion waves and laser supported detonation waves, respectively for which the mechanism is still not completely understood. The present paper shows how short time photography and spatial and temporal resolved spectroscopy can be used to better understand the various processes that occur during laser beam interaction. The spectra of titanium and aluminum are observed and correlated with the modification of the target. If the power density is high enough and the gas pressure above a material and gas composition specific threshold, the plasma radiation shows only spectral lines of the background atmosphere. If the gas pressure is below this threshold, a modification of the target surface (melting, evaporation and solid state transformation) with TEA-CO2- laser pulses is possible and the material specific spectra is observed. In some cases spatial and temporal resolved spectroscopy of a plasma allows the calculation of electron temperatures by comparison of two spectral lines.

Liquid li structure and dynamics: A comparison between OFDFT and second nearest-neighbor embedded-atom method

DOE PAGES

Chen, Mohan; Vella, Joseph R.; Panagiotopoulos, Athanassios Z.; ...

2015-04-08

The structure and dynamics of liquid lithium are studied using two simulation methods: orbital-free (OF) first-principles molecular dynamics (MD), which employs OF density functional theory (DFT), and classical MD utilizing a second nearest-neighbor embedded-atom method potential. The properties we studied include the dynamic structure factor, the self-diffusion coefficient, the dispersion relation, the viscosity, and the bond angle distribution function. Our simulation results were compared to available experimental data when possible. Each method has distinct advantages and disadvantages. For example, OFDFT gives better agreement with experimental dynamic structure factors, yet is more computationally demanding than classical simulations. Classical simulations can accessmore » a broader temperature range and longer time scales. The combination of first-principles and classical simulations is a powerful tool for studying properties of liquid lithium.« less

Ab initio and classical molecular dynamics studies of the structural and dynamical behavior of water near a hydrophobic graphene sheet.

PubMed

Rana, Malay Kumar; Chandra, Amalendu

2013-05-28

The behavior of water near a graphene sheet is investigated by means of ab initio and classical molecular dynamics simulations. The wetting of the graphene sheet by ab initio water and the relation of such behavior to the strength of classical dispersion interaction between surface atoms and water are explored. The first principles simulations reveal a layered solvation structure around the graphene sheet with a significant water density in the interfacial region implying no drying or cavitation effect. It is found that the ab initio results of water density at interfaces can be reproduced reasonably well by classical simulations with a tuned dispersion potential between the surface and water molecules. Calculations of vibrational power spectrum from ab initio simulations reveal a shift of the intramolecular stretch modes to higher frequencies for interfacial water molecules when compared with those of the second solvation later or bulk-like water due to the presence of free OH modes near the graphene sheet. Also, a weakening of the water-water hydrogen bonds in the vicinity of the graphene surface is found in our ab initio simulations as reflected in the shift of intermolecular vibrational modes to lower frequencies for interfacial water molecules. The first principles calculations also reveal that the residence and orientational dynamics of interfacial water are somewhat slower than those of the second layer or bulk-like molecules. However, the lateral diffusion and hydrogen bond relaxation of interfacial water molecules are found to occur at a somewhat faster rate than that of the bulk-like water molecules. The classical molecular dynamics simulations with tuned Lennard-Jones surface-water interaction are found to produce dynamical results that are qualitatively similar to those of ab initio molecular dynamics simulations.

Excited-state quantum phase transitions in systems with two degrees of freedom: Level density, level dynamics, thermal properties

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stránský, Pavel; Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, 04510, México, D.F.; Macek, Michal

2014-06-15

Quantum systems with a finite number of freedom degrees f develop robust singularities in the energy spectrum of excited states as the system’s size increases to infinity. We analyze the general form of these singularities for low f, particularly f=2, clarifying the relation to classical stationary points of the corresponding potential. Signatures in the smoothed energy dependence of the quantum state density and in the flow of energy levels with an arbitrary control parameter are described along with the relevant thermodynamical consequences. The general analysis is illustrated with specific examples of excited-state singularities accompanying the first-order quantum phase transition. --more » Highlights: •ESQPTs found in infinite-size limit of systems with low numbers of freedom degrees f. •ESQPTs related to non-analytical evolutions of classical phase–space properties. •ESQPT signatures analyzed for general f, particularly f=2, extending known case f=1. •ESQPT signatures identified in smoothened density and flow of energy spectrum. •ESQPTs shown to induce a new type of thermodynamic anomalies.« less

Non-Arrhenius temperature dependence of the island density of one-dimensional Al chains on Si(100): A kinetic Monte Carlo study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Albia, Jason R.; Albao, Marvin A., E-mail: maalbao@uplb.edu.ph

Classical nucleation theory predicts that the evolution of mean island density with temperature during growth in one-dimensional systems obeys the Arrhenius relation. In this study, kinetic Monte Carlo simulations of a suitable atomistic lattice-gas model were performed to investigate the experimentally observed non-Arrhenius scaling behavior of island density in the case of one-dimensional Al islands grown on Si(100). Previously, it was proposed that adatom desorption resulted in a transition temperature signaling the departure from classical predictions. Here, the authors demonstrate that desorption above the transition temperature is not possible. Instead, the authors posit that the existence of a transition temperaturemore » is due to a combination of factors such as reversibility of island growth, presence of C-defects, adatom diffusion rates, as well as detachment rates at island ends. In addition, the authors show that the anomalous non-Arrhenius behavior vanishes when adatom binds irreversibly with C-defects as observed in In on Si(100) studies.« less

Derivation of force field parameters for SnO2-H2O surface systems from plane-wave density functional theory calculations.

PubMed

Bandura, A V; Sofo, J O; Kubicki, J D

2006-04-27

Plane-wave density functional theory (DFT-PW) calculations were performed on bulk SnO2 (cassiterite) and the (100), (110), (001), and (101) surfaces with and without H2O present. A classical interatomic force field has been developed to describe bulk SnO2 and SnO2-H2O surface interactions. Periodic density functional theory calculations using the program VASP (Kresse et al., 1996) and molecular cluster calculations using Gaussian 03 (Frisch et al., 2003) were used to derive the parametrization of the force field. The program GULP (Gale, 1997) was used to optimize parameters to reproduce experimental and ab initio results. The experimental crystal structure and elastic constants of SnO2 are reproduced reasonably well with the force field. Furthermore, surface atom relaxations and structures of adsorbed H2O molecules agree well between the ab initio and force field predictions. H2O addition above that required to form a monolayer results in consistent structures between the DFT-PW and classical force field results as well.

Microscopic aspects of wetting using classical density functional theory

NASA Astrophysics Data System (ADS)

Yatsyshin, P.; Durán-Olivencia, M.-A.; Kalliadasis, S.

2018-07-01

Wetting is a rather efficient mechanism for nucleation of a phase (typically liquid) on the interface between two other phases (typically solid and gas). In many experimentally accessible cases of wetting, the interplay between the substrate structure, and the fluid–fluid and fluid–substrate intermolecular interactions brings about an entire ‘zoo’ of possible fluid configurations, such as liquid films with a thickness of a few nanometers, liquid nanodrops and liquid bridges. These fluid configurations are often associated with phase transitions occurring at the solid–gas interface and at lengths of just several molecular diameters away from the substrate. In this special issue article, we demonstrate how a fully microscopic classical density-functional framework can be applied to the efficient, rational and systematic exploration of the rich phase space of wetting phenomena. We consider a number of model prototype systems such as wetting on a planar wall, a chemically patterned wall and a wedge. Through density-functional computations we demonstrate that for these simply structured substrates the behaviour of the solid–gas interface is already highly complex and non-trivial.

Ginzburg-Landau theory for the solid-liquid interface of bcc elements. II - Application to the classical one-component plasma, the Wigner crystal, and He-4

NASA Technical Reports Server (NTRS)

Zeng, X. C.; Stroud, D.

1989-01-01

The previously developed Ginzburg-Landau theory for calculating the crystal-melt interfacial tension of bcc elements to treat the classical one-component plasma (OCP), the charged fermion system, and the Bose crystal. For the OCP, a direct application of the theory of Shih et al. (1987) yields for the surface tension 0.0012(Z-squared e-squared/a-cubed), where Ze is the ionic charge and a is the radius of the ionic sphere. Bose crystal-melt interface is treated by a quantum extension of the classical density-functional theory, using the Feynman formalism to estimate the relevant correlation functions. The theory is applied to the metastable He-4 solid-superfluid interface at T = 0, with a resulting surface tension of 0.085 erg/sq cm, in reasonable agreement with the value extrapolated from the measured surface tension of the bcc solid in the range 1.46-1.76 K. These results suggest that the density-functional approach is a satisfactory mean-field theory for estimating the equilibrium properties of liquid-solid interfaces, given knowledge of the uniform phases.

On corpuscular theory of inflation

DOE PAGES

Berezhiani, Lasha

2017-02-16

In order to go beyond the mean-field approximation, commonly used in the inflationary computations, an identification of the quantum constituents of the inflationary background is made. In particular, the homogeneous scalar field configuration is represented as a Bose–Einstein condensate of the off-shell inflaton degrees of freedom, with mass significantly screened by the gravitational binding energy. The gravitational counterpart of the classical background is considered to be a degenerate state of the off-shell longitudinal gravitons with the frequency of the order of the Hubble scale. As a result, the origin of the density perturbations in the slow-roll regime is identified asmore » an uncertainty in the position of the constituent inflatons. While in the regime of eternal inflation, the scattering of the constituent gravitons becomes the relevant source of the density perturbations. The gravitational waves, on the other hand, originate from the annihilation of the constituent longitudinal gravitons at all energy scales. Lastly, this results in the quantum depletion of the classical background, leading to the upper bound on the number of e-folds, after which the semi-classical description is expected to break down; this is estimated to be of the order of the entropy of the initial Hubble patch.« less

Nitric oxide signaling: classical, less classical, and nonclassical mechanisms.

PubMed

Martínez-Ruiz, Antonio; Cadenas, Susana; Lamas, Santiago

2011-07-01

Although nitric oxide (NO) was identified more than 150 years ago and its effects were clinically tested in the form of nitroglycerine, it was not until the decades of 1970-1990 that it was described as a gaseous signal transducer. Since then, a canonical pathway linked to cyclic GMP (cGMP) as its quintessential effector has been established, but other modes of action have emerged and are now part of the common body of knowledge within the field. Classical (or canonical) signaling involves the selective activation of soluble guanylate cyclase, the generation of cGMP, and the activation of specific kinases (cGMP-dependent protein kinases) by this cyclic nucleotide. Nonclassical signaling alludes to the formation of NO-induced posttranslational modifications (PTMs), especially S-nitrosylation, S-glutathionylation, and tyrosine nitration. These PTMs are governed by specific biochemical mechanisms as well as by enzymatic systems. In addition, a less classical but equally important pathway is related to the interaction between NO and mitochondrial cytochrome c oxidase, which might have important implications for cell respiration and intermediary metabolism. Cross talk trespassing these necessarily artificial conceptual boundaries is progressively being identified and hence an integrated systems biology approach to the comprehension of NO function will probably emerge in the near future. Copyright © 2011 Elsevier Inc. All rights reserved.

Zonal wavefront reconstruction in quadrilateral geometry for phase measuring deflectometry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Lei; Xue, Junpeng; Gao, Bo

2017-06-14

There are wide applications for zonal reconstruction methods in slope-based metrology due to its good capability of reconstructing the local details on surface profile. It was noticed in the literature that large reconstruction errors occur when using zonal reconstruction methods designed for rectangular geometry to process slopes in a quadrilateral geometry, which is a more general geometry with phase measuring deflectometry. In this paper, we present a new idea for the zonal methods for quadrilateral geometry. Instead of employing the intermediate slopes to set up height-slope equations, we consider the height increment as a more general connector to establish themore » height-slope relations for least-squares regression. The classical zonal methods and interpolation-assisted zonal methods are compared with our proposal. Results of both simulation and experiment demonstrate the effectiveness of the proposed idea. In implementation, the modification on the classical zonal methods is addressed. Finally, the new methods preserve many good aspects of the classical ones, such as the ability to handle a large incomplete slope dataset in an arbitrary aperture, and the low computational complexity comparable with the classical zonal method. Of course, the accuracy of the new methods is much higher when integrating the slopes in quadrilateral geometry.« less

[Dietary modification in hypertensives].

PubMed

Berg, A; Kloock, B; König, D

2006-11-23

Successful treatment of hypertension requires a holistic approach. In this connection, focusing on a healthy lifestyle, eating, drinking and consumption behavior and, finally, the quality of foodstuffs and the exercise habits of the patient represents an essential supplement to the classical forms of pharmaceutical treatment. The major dietary-physiological factors have been shown to be weight reduction, the monitoring of salt consumption, appropriate intake of fiber, a preference for vegetables, and a reduction of immoderate alcohol consumption.

Trajectory description of the quantum–classical transition for wave packet interference

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chou, Chia-Chun, E-mail: ccchou@mx.nthu.edu.tw

2016-08-15

The quantum–classical transition for wave packet interference is investigated using a hydrodynamic description. A nonlinear quantum–classical transition equation is obtained by introducing a degree of quantumness ranging from zero to one into the classical time-dependent Schrödinger equation. This equation provides a continuous description for the transition process of physical systems from purely quantum to purely classical regimes. In this study, the transition trajectory formalism is developed to provide a hydrodynamic description for the quantum–classical transition. The flow momentum of transition trajectories is defined by the gradient of the action function in the transition wave function and these trajectories follow themore » main features of the evolving probability density. Then, the transition trajectory formalism is employed to analyze the quantum–classical transition of wave packet interference. For the collision-like wave packet interference where the propagation velocity is faster than the spreading speed of the wave packet, the interference process remains collision-like for all the degree of quantumness. However, the interference features demonstrated by transition trajectories gradually disappear when the degree of quantumness approaches zero. For the diffraction-like wave packet interference, the interference process changes continuously from a diffraction-like to collision-like case when the degree of quantumness gradually decreases. This study provides an insightful trajectory interpretation for the quantum–classical transition of wave packet interference.« less

Surgical approaches for atrial fibrillation.

PubMed

Schouchoff, Barbara

2007-01-01

The Cox Maze procedure, a cardiac intervention that was developed by James Cox, MD, was first performed in 1988 to surgically cure atrial fibrillation. Over the years, changes in techniques of the classic maze were made, culminating in the Cox Maze III procedure, the Gold Standard. Modifications in the original procedure included simplifying the procedure to a minimally invasive approach. As a result of some of these modifications, the initial maze-like series of surgical atrial incisions has been reduced with the use of alternate energy sources that create hyperthermic lesion lines of conduction block that isolate and interrupt the abnormal impulses. The minimize, a minimally invasive thorascopic approach, can be performed off pump, thus avoiding a median sternotomy and cardiopulmonary bypass and cardioplegic arrest intraoperatively and ensuring a shorter, less painful recovery.

Wettability Switching Techniques on Superhydrophobic Surfaces

PubMed Central

2007-01-01

The wetting properties of superhydrophobic surfaces have generated worldwide research interest. A water drop on these surfaces forms a nearly perfect spherical pearl. Superhydrophobic materials hold considerable promise for potential applications ranging from self cleaning surfaces, completely water impermeable textiles to low cost energy displacement of liquids in lab-on-chip devices. However, the dynamic modification of the liquid droplets behavior and in particular of their wetting properties on these surfaces is still a challenging issue. In this review, after a brief overview on superhydrophobic states definition, the techniques leading to the modification of wettability behavior on superhydrophobic surfaces under specific conditions: optical, magnetic, mechanical, chemical, thermal are discussed. Finally, a focus on electrowetting is made from historical phenomenon pointed out some decades ago on classical planar hydrophobic surfaces to recent breakthrough obtained on superhydrophobic surfaces.

Molecular dynamics simulations of dense plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Collins, L.A.; Kress, J.D.; Kwon, I.

1993-12-31

We have performed quantum molecular dynamics simulations of hot, dense plasmas of hydrogen over a range of temperatures(0.1-5eV) and densities(0.0625-5g/cc). We determine the forces quantum mechanically from density functional, extended Huckel, and tight binding techniques and move the nuclei according to the classical equations of motion. We determine pair-correlation functions, diffusion coefficients, and electrical conductivities. We find that many-body effects predominate in this regime. We begin to obtain agreement with the OCP and Thomas-Fermi models only at the higher temperatures and densities.

Source term evaluation for combustion modeling

NASA Technical Reports Server (NTRS)

Sussman, Myles A.

1993-01-01

A modification is developed for application to the source terms used in combustion modeling. The modification accounts for the error of the finite difference scheme in regions where chain-branching chemical reactions produce exponential growth of species densities. The modification is first applied to a one-dimensional scalar model problem. It is then generalized to multiple chemical species, and used in quasi-one-dimensional computations of shock-induced combustion in a channel. Grid refinement studies demonstrate the improved accuracy of the method using this modification. The algorithm is applied in two spatial dimensions and used in simulations of steady and unsteady shock-induced combustion. Comparisons with ballistic range experiments give confidence in the numerical technique and the 9-species hydrogen-air chemistry model.

On the streaming model for redshift-space distortions

NASA Astrophysics Data System (ADS)

Kuruvilla, Joseph; Porciani, Cristiano

2018-06-01

The streaming model describes the mapping between real and redshift space for 2-point clustering statistics. Its key element is the probability density function (PDF) of line-of-sight pairwise peculiar velocities. Following a kinetic-theory approach, we derive the fundamental equations of the streaming model for ordered and unordered pairs. In the first case, we recover the classic equation while we demonstrate that modifications are necessary for unordered pairs. We then discuss several statistical properties of the pairwise velocities for DM particles and haloes by using a suite of high-resolution N-body simulations. We test the often used Gaussian ansatz for the PDF of pairwise velocities and discuss its limitations. Finally, we introduce a mixture of Gaussians which is known in statistics as the generalised hyperbolic distribution and show that it provides an accurate fit to the PDF. Once inserted in the streaming equation, the fit yields an excellent description of redshift-space correlations at all scales that vastly outperforms the Gaussian and exponential approximations. Using a principal-component analysis, we reduce the complexity of our model for large redshift-space separations. Our results increase the robustness of studies of anisotropic galaxy clustering and are useful for extending them towards smaller scales in order to test theories of gravity and interacting dark-energy models.

Non-singular bounce transitions in the multiverse

DOE Office of Scientific and Technical Information (OSTI.GOV)

Garriga, Jaume; Vilenkin, Alexander; Zhang, Jun, E-mail: jaume.garriga@ub.edu, E-mail: vilenkin@cosmos.phy.tufts.edu, E-mail: jun.zhang@tufts.edu

2013-11-01

According to classical GR, negative-energy (AdS) bubbles in the multiverse terminate in big crunch singularities. It has been conjectured, however, that the fundamental theory may resolve these singularities and replace them by non-singular bounces. Here we explore possible dynamics of such bounces using a simple modification of the Friedmann equation, which ensures that the scale factor bounces when the matter density reaches some critical value ρ{sub c}. This is combined with a simple scalar field 'landscape', where the energy barriers between different vacua are small compared to ρ{sub c}. We find that the bounce typically results in a transition tomore » another vacuum, with a scalar field displacement Δφ ∼ 1 in Planck units. If the new vacuum is AdS, we have another bounce, and so on, until the field finally transits to a positive-energy (de Sitter) vacuum. We also consider perturbations about the homogeneous solution and discuss some of their amplification mechanisms (e.g., tachyonic instability and parametric resonance). For a generic potential, these mechanisms are much less efficient than in models of slow-roll inflation. But the amplification may still be strong enough to cause the bubble to fragment into a mosaic of different vacua.« less

Differentially regulated splice variants and systems biology analysis of Kaposi's sarcoma-associated herpesvirus-infected lymphatic endothelial cells.

PubMed

Chang, Ting-Yu; Wu, Yu-Hsuan; Cheng, Cheng-Chung; Wang, Hsei-Wei

2011-09-01

Alternative RNA splicing greatly increases proteome diversity, and the possibility of studying genome-wide alternative splicing (AS) events becomes available with the advent of high-throughput genomics tools devoted to this issue. Kaposi's sarcoma associated herpesvirus (KSHV) is the etiological agent of KS, a tumor of lymphatic endothelial cell (LEC) lineage, but little is known about the AS variations induced by KSHV. We analyzed KSHV-controlled AS using high-density microarrays capable of detecting all exons in the human genome. Splicing variants and altered exon-intron usage in infected LEC were found, and these correlated with protein domain modification. The different 3'-UTR used in new transcripts also help isoforms to escape microRNA-mediated surveillance. Exome-level analysis further revealed information that cannot be disclosed using classical gene-level profiling: a significant exon usage difference existed between LEC and CD34(+) precursor cells, and KSHV infection resulted in LEC-to-precursor, dedifferentiation-like exon level reprogramming. Our results demonstrate the application of exon arrays in systems biology research, and suggest the regulatory effects of AS in endothelial cells are far more complex than previously observed. This extra layer of molecular diversity helps to account for various aspects of endothelial biology, KSHV life cycle and disease pathogenesis that until now have been unexplored.

LSP simulations of fast ions slowing down in cool magnetized plasma

NASA Astrophysics Data System (ADS)

Evans, Eugene S.; Cohen, Samuel A.

2015-11-01

In MFE devices, rapid transport of fusion products, e.g., tritons and alpha particles, from the plasma core into the scrape-off layer (SOL) could perform the dual roles of energy and ash removal. Through these two processes in the SOL, the fast particle slowing-down time will have a major effect on the energy balance of a fusion reactor and its neutron emissions, topics of great importance. In small field-reversed configuration (FRC) devices, the first-orbit trajectories of most fusion products will traverse the SOL, potentially allowing those particles to deposit their energy in the SOL and eventually be exhausted along the open field lines. However, the dynamics of the fast-ion energy loss processes under conditions expected in the FRC SOL, where the Debye length is greater than the electron gyroradius, are not fully understood. What modifications to the classical slowing down rate are necessary? Will instabilities accelerate the energy loss? We use LSP, a 3D PIC code, to examine the effects of SOL plasma parameters (density, temperature and background magnetic field strength) on the slowing down time of fast ions in a cool plasma with parameters similar to those expected in the SOL of small FRC reactors. This work supported by DOE contract DE-AC02-09CH11466.

Frontogenesis driven by horizontally quadratic distributions of density

NASA Technical Reports Server (NTRS)

Jacqmin, David

1991-01-01

Attention is given to the quadratic density distribution in a channel, which has been established by Simpson and Linden to be the simplest case of the horizontally nonlinear distribution of fluid density required for the production of frontogenesis. The porous-media and Boussinesq flow models are examined, and their evolution equations are reduced to one-dimensional systems. While both the porous-media and the inviscid/nondiffusive Boussinesq systems exhibit classic frontogenesis behavior, the viscous Boussinesq system exhibits a more complex behavior: boundary-layer effects force frontogenesis away from the lower boundary, and at late times the steepest density gradients are close to mid-channel.

Exact and quasi-classical density matrix and Wigner functions for a particle in the box and half space

NASA Technical Reports Server (NTRS)

Akhundova, E. A.; Dodonov, V. V.; Manko, V. I.

1993-01-01

The exact expressions for density matrix and Wigner functions of quantum systems are known only in special cases. Corresponding Hamiltonians are quadratic forms of Euclidean coordinates and momenta. In this paper we consider the problem of one-dimensional free particle movement in the bounded region 0 is less than x is less than a (including the case a = infinity).

Trouble with the Lorentz law of force: incompatibility with special relativity and momentum conservation.

PubMed

Mansuripur, Masud

2012-05-11

The Lorentz law of force is the fifth pillar of classical electrodynamics, the other four being Maxwell's macroscopic equations. The Lorentz law is the universal expression of the force exerted by electromagnetic fields on a volume containing a distribution of electrical charges and currents. If electric and magnetic dipoles also happen to be present in a material medium, they are traditionally treated by expressing the corresponding polarization and magnetization distributions in terms of bound-charge and bound-current densities, which are subsequently added to free-charge and free-current densities, respectively. In this way, Maxwell's macroscopic equations are reduced to his microscopic equations, and the Lorentz law is expected to provide a precise expression of the electromagnetic force density on material bodies at all points in space and time. This Letter presents incontrovertible theoretical evidence of the incompatibility of the Lorentz law with the fundamental tenets of special relativity. We argue that the Lorentz law must be abandoned in favor of a more general expression of the electromagnetic force density, such as the one discovered by Einstein and Laub in 1908. Not only is the Einstein-Laub formula consistent with special relativity, it also solves the long-standing problem of "hidden momentum" in classical electrodynamics.

Molecular simulation of disjoining-pressure isotherms for free liquid , Lennard-Jones thin films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bhatt, Divesh; Newman, John; Radke, C.J.

2001-10-01

We present canonical-ensemble molecular-dynamics simulations of disjoining-pressure isotherms in Lennard-Jones free liquid films. Thermodynamics demands that the disjoining pressure is determined uniquely as a function of the chemical potential purely from the phase diagram of the fluid. Our results from molecular dynamics validate this argument. The inverse-sixth-power distance term in the Lennard-Jones intermolecular potential represents van der Waals dispersion forces. Hence, we compare our results with classical Hamaker theory that is based on dispersion forces but assumes a slab geometry for the density profile and completely neglects fluid structure and entropy. We find that the Hamaker constant obtained from ourmore » simulations is about an order of magnitude larger than that from classical theory. To investigate the origin of this discrepancy, we calculate the disjoining-pressure isotherm using a density-functional theory relaxing the inherent assumptions in the Hamaker theory and imparting to the fluid an approximate structure. For disjoining pressure as a function of chemical potential, the results of density-functional theory and molecular dynamics are very close. Even for disjoining-pressure isotherms, and the subsequently calculated Hamaker constant, results of the density-functional theory are closer to the molecular-dynamics simulations by about a factor of 4 compared to Hamaker theory. [References: 44]« less

Initial angular momentum and flow in high energy nuclear collisions

NASA Astrophysics Data System (ADS)

Fries, Rainer J.; Chen, Guangyao; Somanathan, Sidharth

2018-03-01

We study the transfer of angular momentum in high energy nuclear collisions from the colliding nuclei to the region around midrapidity, using the classical approximation of the color glass condensate (CGC) picture. We find that the angular momentum shortly after the collision (up to times ˜1 /Qs , where Qs is the saturation scale) is carried by the "β -type" flow of the initial classical gluon field, introduced by some of us earlier. βi˜μ1∇iμ2-μ2∇iμ1 (i =1 ,2 ) describes the rapidity-odd transverse energy flow and emerges from Gauss's law for gluon fields. Here μ1 and μ2 are the averaged color charge fluctuation densities in the two nuclei, respectively. Interestingly, strong coupling calculations using anti-de Sitter/conformal field theory (AdS/CFT) techniques also find an energy flow term featuring this particular combination of nuclear densities. In classical CGC the order of magnitude of the initial angular momentum per rapidity in the reaction plane, at a time 1 /Qs , is |d L2/d η |≈ RAQs-3ɛ¯0/2 at midrapidity, where RA is the nuclear radius, and ɛ¯0 is the average initial energy density. This result emerges as a cancellation between a vortex of energy flow in the reaction plane aligned with the total angular momentum, and energy shear flow opposed to it. We discuss in detail the process of matching classical Yang-Mills results to fluid dynamics. We will argue that dissipative corrections should not be discarded to ensure that macroscopic conservation laws, e.g., for angular momentum, hold. Viscous fluid dynamics tends to dissipate the shear flow contribution that carries angular momentum in boost-invariant fluid systems. This leads to small residual angular momentum around midrapidity at late times for collisions at high energies.

Intraepithelial lymphocyte eotaxin-2 expression and perineural mast cell degranulation differentiate allergic/eosinophilic colitis from classic IBD.

PubMed

Torrente, Franco; Barabino, Arrigo; Bellini, Tommaso; Murch, Simon H

2014-09-01

Allergic colitis shows overlap with classic inflammatory bowel disease (IBD). Clinically, allergic colitis is associated with dysmotility and abdominal pain, and mucosal eosinophilia is characteristic. We thus aimed to characterise mucosal changes in children with allergic colitis compared with normal tissue and classic IBD, focusing on potential interaction between eosinophils and mast cells with enteric neurones. A total of 15 children with allergic colitis, 10 with Crohn disease (CD), 10 with ulcerative colitis (UC), and 10 histologically normal controls were studied. Mucosal biopsies were stained for CD3 T cells, Ki-67, eotaxin-1, and eotaxin-2. Eotaxin-2, IgE, and tryptase were localised compared with mucosal nerves, using neuronal markers neurofilament protein, neuron-specific enolase, and nerve growth factor receptor. Overall inflammation was greater in patients with CD and UC than in patients with allergic colitis. CD3 T-cell density was increased in patients with allergic colitis, similar to that in patients with CD but lower than in patients with UC, whereas eosinophil density was higher than in all other groups. Eotaxin-1 and -2 were localised to basolateral crypt epithelium in all specimens, with eotaxin-1+ lamina propria cells found in all of the colitis groups. Eotaxin-2+ intraepithelial lymphocyte (IEL) density was significantly higher in allergic colitis specimens than in all other groups. Mast cell degranulation was strikingly increased in patients with allergic colitis (12/15) compared with that in patients with UC (1/10) and CD (0/1). Tryptase and IgE colocalised on enteric neurons in patients with allergic colitis but rarely in patients with IBD. Eotaxin-2+ IELs may contribute to the periepithelial eosinophil accumulation characteristic of allergic colitis. The colocalisation of IgE and tryptase with mucosal enteric nerves is likely to promote the dysmotility and visceral hyperalgesia classically seen in allergic gastrointestinal inflammation.

Density enhancement mechanism of upwind schemes for low Mach number flows

NASA Astrophysics Data System (ADS)

Lin, Bo-Xi; Yan, Chao; Chen, Shu-Sheng

2018-06-01

Many all-speed Roe schemes have been proposed to improve performance in terms of low speeds. Among them, the F-Roe and T-D-Roe schemes have been found to get incorrect density fluctuation in low Mach flows, which is expected to be with the square of Mach number. Asymptotic analysis presents the mechanism of how the density fluctuation problem relates to the incorrect order of terms in the energy equation \\tilde{ρ {\\tilde{a}} {\\tilde{U}}Δ U}. It is known that changing the upwind scheme coefficients of the pressure-difference dissipation term D^P and the velocity-difference dissipation term in the momentum equation D^{ρ U} to the order of O(c^{-1}) and O(c0) can improve the level of pressure and velocity accuracy at low speeds. This paper shows that corresponding changes in energy equation can also improve the density accuracy in low speeds. We apply this modification to a recently proposed scheme, TV-MAS, to get a new scheme, TV-MAS2. Unsteady Gresho vortex flow, double shear-layer flow, low Mach number flows over the inviscid cylinder, and NACA0012 airfoil show that energy equation modification in these schemes can obtain the expected square Ma scaling of density fluctuations, which is in good agreement with corresponding asymptotic analysis. Therefore, this density correction is expected to be widely implemented into all-speed compressible flow solvers.

Reviving lithium cobalt oxide-based lithium secondary batteries-toward a higher energy density.

PubMed

Wang, Longlong; Chen, Bingbing; Ma, Jun; Cui, Guanglei; Chen, Liquan

2018-06-29

By breaking through the energy density limits step-by-step, the use of lithium cobalt oxide-based Li-ion batteries (LCO-based LIBs) has led to the unprecedented success of consumer electronics over the past 27 years. Recently, strong demands for the quick renewal of the properties of electronic products every so often have resulted in smarter, larger screened, more lightweight devices with longer standby times that have pushed the energy density of LCO-based LIBs nearly to their limit. As a result, with the aim of achieving a higher energy density and lifting the upper cut-off voltage of LCO above 4.45 V (vs. Li/Li+), the development of LCO-based all-solid-state lithium batteries (ASSLBs) with a Li metal anode and LCO-based full cells with high-performance anodes have become urgent scientific and technological requirements. This review summarizes the key challenges of synthesizing LCO-based LBs with a higher energy density from the perspectives of structure and interface stability, and gives an account of effective modification strategies in view of the electrodes, liquid electrolytes, binders, separators, solid electrolytes and LCO-based full cells. The improvement mechanisms of these modification strategies and the controversy over them are also analyzed critically. Moreover, some perspectives regarding the remaining challenges for LCO-based LBs towards a higher energy density and possible future research focuses are also presented.

Pool boiling of water on nano-structured micro wires at sub-atmospheric conditions

NASA Astrophysics Data System (ADS)

Arya, Mahendra; Khandekar, Sameer; Pratap, Dheeraj; Ramakrishna, S. Anantha

2016-09-01

Past decades have seen active research in enhancement of boiling heat transfer by surface modifications. Favorable surface modifications are expected to enhance boiling efficiency. Several interrelated mechanisms such as capillarity, surface energy alteration, wettability, cavity geometry, wetting transitions, geometrical features of surface morphology, etc., are responsible for change in the boiling behavior of modified surfaces. Not much work is available on pool boiling at low pressures on microscale/nanoscale geometries; low pressure boiling is attractive in many applications wherein low operating temperatures are desired for a particular working fluid. In this background, an experimental setup was designed and developed to investigate the pool boiling performance of water on (a) plain aluminum micro wire (99.999 % pure) and, (b) nano-porous alumina structured aluminum micro wire, both having diameter of 250 µm, under sub-atmospheric pressure. Nano-structuring on the plain wire surface was achieved via anodization. Two samples, A and B of anodized wires, differing by the degree of anodization were tested. The heater length scale (wire diameter) was much smaller than the capillary length scale. Pool boiling characteristics of water were investigated at three different sub-atmospheric pressures of 73, 123 and 199 mbar (corresponding to T sat = 40, 50 and 60 °C). First, the boiling characteristics of plain wire were measured. It was noticed that at sub-atmospheric pressures, boiling heat transfer performance for plain wire was quite low due to the increased bubble sizes and low nucleation site density. Subsequently, boiling performance of nano-structured wires (both Sample A and Sample B) was compared with plain wire and it was noted that boiling heat transfer for the former was considerably enhanced as compared to the plain wire. This enhancement is attributed to increased nucleation site density, change in wettability and possibly due to enhanced pore scale evaporation. A preliminary estimation of the bubble growth rates, measured by high speed videography, was undertaken and compared with classical bubble growth rate correlations. It was observed that the average bubble departure sizes on Sample B were larger as compared to plain wire, due to larger surface forces holding the bubble before departure. Bubble condensation in the thermal boundary layer was also captured.

Decoding leaf hydraulics with a spatially explicit model: principles of venation architecture and implications for its evolution.

PubMed

McKown, Athena D; Cochard, Hervé; Sack, Lawren

2010-04-01

Leaf venation architecture is tremendously diverse across plant species. Understanding the hydraulic functions of given venation traits can clarify the organization of the vascular system and its adaptation to environment. Using a spatially explicit model (the program K_leaf), we subjected realistic simulated leaves to modifications and calculated the impacts on xylem and leaf hydraulic conductance (K(x) and K(leaf), respectively), important traits in determining photosynthesis and growth. We tested the sensitivity of leaves to altered vein order conductivities (1) in the absence or (2) presence of hierarchical vein architecture, (3) to major vein tapering, and (4) to modification of vein densities (length/leaf area). The K(x) and K(leaf) increased with individual vein order conductivities and densities; for hierarchical venation systems, the greatest impact was from increases in vein conductivity for lower vein orders and increases in density for higher vein orders. Individual vein order conductivities were colimiting of K(x) and K(leaf), as were their densities, but the effects of vein conductivities and densities were orthogonal. Both vein hierarchy and vein tapering increased K(x) relative to xylem construction cost. These results highlight the important consequences of venation traits for the economics, ecology, and evolution of plant transport capacity.

Solitary Pulmonary Nodule

DTIC Science & Technology

2010-05-01

also classically has “ popcorn ” calcifications.1 Another benign albeit rarer diagnosis that can be considered in patients from the southern...spiculated border 95% with corona radiata3 Calcifications Diffuse homogenous Central Laminated “ Popcorn ” Any other pattern Density *seldom

Management of dyslipidemia in women in the post-hormone therapy era.

PubMed

Mosca, Lori

2005-03-01

Cardiovascular disease (CVD) is the leading cause of death for women in the United States and is largely preventable. The American Heart Association has recently released evidence-based guidelines for the prevention of CVD in women; these include gender-specific recommendations for the management of dyslipidemia. This article reviews these recommendations and the evidence supporting them. This was a qualitative review of a systematic literature search related to lipid guidelines for women and discussion of rationale and evidence for new clinical recommendations. Lifestyle modifications are the cornerstone of lipid management. Substantial evidence from randomized clinical trials supports the use of low-density lipoprotein cholesterol-lowering therapy (primarily statins) in all high-risk women and the use of niacin or fibrates when high-density lipoprotein cholesterol is low or non-high-density lipoprotein cholesterol is elevated. Fewer data are available for women at lower or intermediate risk. Encouragement of lifestyle modification and appropriate use of lipid-altering therapy will have a substantial impact on reducing the burden of cardiovascular disease in women.

Automated structure solution, density modification and model building.

PubMed

Terwilliger, Thomas C

2002-11-01

The approaches that form the basis of automated structure solution in SOLVE and RESOLVE are described. The use of a scoring scheme to convert decision making in macromolecular structure solution to an optimization problem has proven very useful and in many cases a single clear heavy-atom solution can be obtained and used for phasing. Statistical density modification is well suited to an automated approach to structure solution because the method is relatively insensitive to choices of numbers of cycles and solvent content. The detection of non-crystallographic symmetry (NCS) in heavy-atom sites and checking of potential NCS operations against the electron-density map has proven to be a reliable method for identification of NCS in most cases. Automated model building beginning with an FFT-based search for helices and sheets has been successful in automated model building for maps with resolutions as low as 3 A. The entire process can be carried out in a fully automatic fashion in many cases.

Statistical density modification using local pattern matching

DOEpatents

Terwilliger, Thomas C.

2007-01-23

A computer implemented method modifies an experimental electron density map. A set of selected known experimental and model electron density maps is provided and standard templates of electron density are created from the selected experimental and model electron density maps by clustering and averaging values of electron density in a spherical region about each point in a grid that defines each selected known experimental and model electron density maps. Histograms are also created from the selected experimental and model electron density maps that relate the value of electron density at the center of each of the spherical regions to a correlation coefficient of a density surrounding each corresponding grid point in each one of the standard templates. The standard templates and the histograms are applied to grid points on the experimental electron density map to form new estimates of electron density at each grid point in the experimental electron density map.

Optical properties of medium size noble and transition metal nanoparticles

NASA Astrophysics Data System (ADS)

Idrobo, Juan C.; Pantelides, Sokrates T.

2009-03-01

Using first-principles methods within time dependent density functional theory and the local density approximation (TDLDA) the absorption spectra of medium size (˜20-80 atoms) silver, gold and copper nanoparticles have been calculated. The nanoparticles are fcc fragments with different aspect ratios. We find that in the case of Ag nanoparticles is well reproduced by classical electrodynamics theory based in Mie's formalism, using the dielectric function of bulk Ag and taking into account the nanoparticle shape. For the case of Cu and Au, there is a similarity in the overall features of the quantum mechanical and classical spectra, but no detailed agreement. We will discuss the role that the d-electrons among all the different elements and the surface states play in controlling the optical properties of the nanoparticles. This work was supported by GOALI NSF grant (DMR-0513048), DOE, the Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, and Alcoa Inc.

Incidence and persistence of classical swine fever in free-ranging wild boar (Sus scrofa).

PubMed

Rossi, S; Fromont, E; Pontier, D; Crucière, C; Hars, J; Barrat, J; Pacholek, X; Artois, M

2005-06-01

Although veterinary authorities aim to limit persistence of classical swine fever (CSF) in wild boar (Sus scrofa), to avoid potential transmission to pigs, factors influencing CSF transmission and persistence are not clearly understood. Here we analyse incidence and persistence in a CSF epidemic that occurred in the French Vosges Forest. Higher incidence was found in large forests compared to smaller isolated ones, being highest near the starting point of the epidemic, but poorly related to the local density. We hypothesize that the spatial and social structure of wild boar populations may be responsible for this variability of incidence over space. Persistence was highest near the starting point of the epidemic and where initial density was highest. We hypothesize that persistence was favoured by the abundance of young wild boar, itself encouraged by CSF. Our results allow us to propose management measures aimed at limiting CSF persistence.

Symmetry breaking and the geometry of reduced density matrices

NASA Astrophysics Data System (ADS)

Zauner, V.; Draxler, D.; Vanderstraeten, L.; Haegeman, J.; Verstraete, F.

2016-11-01

The concept of symmetry breaking and the emergence of corresponding local order parameters constitute the pillars of modern day many body physics. We demonstrate that the existence of symmetry breaking is a consequence of the geometric structure of the convex set of reduced density matrices of all possible many body wavefunctions. The surfaces of these convex bodies exhibit non-analyticities, which signal the emergence of symmetry breaking and of an associated order parameter and also show different characteristics for different types of phase transitions. We illustrate this with three paradigmatic examples of many body systems exhibiting symmetry breaking: the quantum Ising model, the classical q-state Potts model in two-dimensions at finite temperature and the ideal Bose gas in three-dimensions at finite temperature. This state based viewpoint on phase transitions provides a unique novel tool for studying exotic many body phenomena in quantum and classical systems.

High-density amorphous ice: A path-integral simulation

NASA Astrophysics Data System (ADS)

Herrero, Carlos P.; Ramírez, Rafael

2012-09-01

Structural and thermodynamic properties of high-density amorphous (HDA) ice have been studied by path-integral molecular dynamics simulations in the isothermal-isobaric ensemble. Interatomic interactions were modeled by using the effective q-TIP4P/F potential for flexible water. Quantum nuclear motion is found to affect several observable properties of the amorphous solid. At low temperature (T = 50 K) the molar volume of HDA ice is found to increase by 6%, and the intramolecular O-H distance rises by 1.4% due to quantum motion. Peaks in the radial distribution function of HDA ice are broadened with respect to their classical expectancy. The bulk modulus, B, is found to rise linearly with the pressure, with a slope ∂B/∂P = 7.1. Our results are compared with those derived earlier from classical and path-integral simulations of HDA ice. We discuss similarities and discrepancies with those earlier simulations.

Nucleation of Organic Molecules via a Hot Precursor State: Pentacene on Amorphous Mica

PubMed Central

2013-01-01

Organic thin films have attracted considerable interest due to their applicability in organic electronics. The classical scenario for thin film nucleation is the diffusion-limited aggregation (DLA). Recently, it has been shown that organic thin film growth is better described by attachment-limited aggregation (ALA). However, in both cases, an unusual relationship between the island density and the substrate temperature was observed. Here, we present an aggregation model that goes beyond the classical DLA or ALA models to explain this behavior. We propose that the (hot) molecules impinging on the surface cannot immediately equilibrate to the substrate temperature but remain in a hot precursor state. In this state, the molecules can migrate considerable distances before attaching to a stable or unstable island. This results in a significantly smaller island density than expected by assuming fast equilibration and random diffusion. We have applied our model to pentacene film growth on amorphous Muscovite mica. PMID:24340130

Modification of transparent materials with ultrashort laser pulses: What is energetically and mechanically meaningful?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bulgakova, Nadezhda M., E-mail: nadezhda.bulgakova@hilase.cz; Institute of Thermophysics SB RAS, 1 Lavrentyev Ave., 630090 Novosibirsk; Zhukov, Vladimir P.

A comprehensive analysis of laser-induced modification of bulk glass by single ultrashort laser pulses is presented which is based on combination of optical Maxwell-based modeling with thermoelastoplastic simulations of post-irradiation behavior of matter. A controversial question on free electron density generated inside bulk glass by ultrashort laser pulses in modification regimes is addressed on energy balance grounds. Spatiotemporal dynamics of laser beam propagation in fused silica have been elucidated for the regimes used for direct laser writing in bulk glass. 3D thermoelastoplastic modeling of material relocation dynamics under laser-induced stresses has been performed up to the microsecond timescale when allmore » motions in the material decay. The final modification structure is found to be imprinted into material matrix already at sub-nanosecond timescale. Modeling results agree well with available experimental data on laser light transmission through the sample and the final modification structure.« less

Accessible Information Without Disturbing Partially Known Quantum States on a von Neumann Algebra

NASA Astrophysics Data System (ADS)

Kuramochi, Yui

2018-04-01

This paper addresses the problem of how much information we can extract without disturbing a statistical experiment, which is a family of partially known normal states on a von Neumann algebra. We define the classical part of a statistical experiment as the restriction of the equivalent minimal sufficient statistical experiment to the center of the outcome space, which, in the case of density operators on a Hilbert space, corresponds to the classical probability distributions appearing in the maximal decomposition by Koashi and Imoto (Phys. Rev. A 66, 022,318 2002). We show that we can access by a Schwarz or completely positive channel at most the classical part of a statistical experiment if we do not disturb the states. We apply this result to the broadcasting problem of a statistical experiment. We also show that the classical part of the direct product of statistical experiments is the direct product of the classical parts of the statistical experiments. The proof of the latter result is based on the theorem that the direct product of minimal sufficient statistical experiments is also minimal sufficient.

Transport studies in high-performance field reversed configuration plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gupta, S., E-mail: sgupta@trialphaenergy.com; Barnes, D. C.; Dettrick, S. A.

2016-05-15

A significant improvement of field reversed configuration (FRC) lifetime and plasma confinement times in the C-2 plasma, called High Performance FRC regime, has been observed with neutral beam injection (NBI), improved edge stability, and better wall conditioning [Binderbauer et al., Phys. Plasmas 22, 056110 (2015)]. A Quasi-1D (Q1D) fluid transport code has been developed and employed to carry out transport analysis of such C-2 plasma conditions. The Q1D code is coupled to a Monte-Carlo code to incorporate the effect of fast ions, due to NBI, on the background FRC plasma. Numerically, the Q1D transport behavior with enhanced transport coefficients (butmore » with otherwise classical parametric dependencies) such as 5 times classical resistive diffusion, classical thermal ion conductivity, 20 times classical electron thermal conductivity, and classical fast ion behavior fit with the experimentally measured time evolution of the excluded flux radius, line-integrated density, and electron/ion temperature. The numerical study shows near sustainment of poloidal flux for nearly 1 ms in the presence of NBI.« less

Water clusters adsorbed on polycyclic aromatic hydrocarbons: Energetics and conformational dynamics

NASA Astrophysics Data System (ADS)

Simon, Aude; Spiegelman, Fernand

2013-05-01

In this work, we present some classical molecular dynamics (MD) simulations and finite temperature infrared (IR) spectra of water clusters adsorbed on coronene (C24H12), a compact polycyclic aromatic hydrocarbon (PAH). The potential energy surface is obtained within the self-consistent-charge density-functional based tight-binding approach with modifications insuring the correct description of water-water and water-PAH interactions. This scheme is benchmarked for the minimal energy structures of (C24H12)(H2O)n (n = 3-10) against density-functional theory (DFT) calculations and for the low-energy isomers of (H2O)6 and (C6H6)(H2O)3 against correlated wavefunction and DFT calculations. A detailed study of the low energy isomers of (C24H12)(H2O)3, 6 complexes is then provided. On-the-fly Born-Oppenheimer MD simulations are performed in the temperature T range 10-350 K for (C24H12)(H2O)n (n = 3-7) complexes. The description of the evolution of the systems with T is provided with emphasis on (C24H12)(H2O)n (n = 3,6). For T in the range 50-150 K, isomerisation processes are observed and when T increases, a solid-to-liquid phase-change like behavior is shown. The desorption of one water molecule is frequently observed at 300 K. The isomerisation processes are evidenced on the finite temperature IR spectra and the results are presented for (C24H12)(H2O)n (n = 3,6). A signature for the edge-coordination of the water cluster on the PAH is also proposed.

Understanding the Impact of Return-Current Losses on the X-Ray Emission from Solar Flares

NASA Technical Reports Server (NTRS)

Holman, Gordon D.

2012-01-01

I obtain and examine the implications of one-dimensional analytic solutions for return-current losses on an initially power-law distribution of energetic electrons with a sharp low-energy cutoff in flare plasma with classical (collisional) resistivity. These solutions show, for example, that return-current losses are not sensitive to plasma density, but are sensitive to plasma temperature and the low energy cutoff of the injected nonthermal electron distribution. A characteristic distance from the electron injection site, x(sub rc), is derived. At distances less than x(sub rc) the electron flux density is not reduced by return-current losses, but plasma heating can be substantial in this region, in the upper, coronal part of the flare loop. Before the electrons reach the collisional thick-target region of the flare loop, an injected power-law electron distribution with a low-energy cutoff maintains that structure, but with a flat energy distribution below the cutoff energy, which is now determined by the total potential drop experienced by the electrons. Modifications due to the presence of collisional losses are discussed. I compare these results with earlier analytical results and with more recent numerical simulations. Emslie's 1980 conjecture that there is a maximum integrated X-ray source brightness on the order of 10(exp -15) photons per square centimeter per second per square centimeter is examined. I find that this is not actually a maximum brightness and its value is parameter dependent, but it is nevertheless a valuable benchmark for identifying return-current losses in hard X-ray spectra. I discuss an observational approach to identifying return-current losses in flare data, including identification of a return-current "bump" in X-ray light curves at low photon energies.

Probing medium-induced jet splitting and energy loss in heavy-ion collisions

NASA Astrophysics Data System (ADS)

Chang, Ning-Bo; Cao, Shanshan; Qin, Guang-You

2018-06-01

The nuclear modification of jet splitting in relativistic heavy-ion collisions at RHIC and the LHC energies is studied based on the higher twist formalism. Assuming coherent energy loss for the two splitted subjets, a non-monotonic jet energy dependence is found for the nuclear modification of jet splitting function: strongest modification at intermediate jet energies whereas weaker modification for larger or smaller jet energies. Combined with the smaller size and lower density of the QGP medium at RHIC than at the LHC, this helps to understand the groomed jet measurements from CMS and STAR Collaborations: strong modification of the momentum sharing zg distribution at the LHC and no obvious modification of zg distribution at RHIC. In addition, the observed nuclear modification pattern of the groomed jet zg distribution cannot be explained solely by independent energy loss of the two subjets. Our result may be tested in future measurements of groomed jets with lower jet energies at the LHC and larger jet energies at RHIC, for different angular separations between the two subjets.

Ghirardi-Rimini-Weber model with massive flashes

NASA Astrophysics Data System (ADS)

Tilloy, Antoine

2018-01-01

I introduce a modification of the Ghirardi-Rimini-Weber (GRW) model in which the flashes (or space-time collapse events) source a classical gravitational field. The resulting semiclassical theory of Newtonian gravity preserves the statistical interpretation of quantum states of matter in contrast with mean field approaches. It can be seen as a discrete version of recent proposals of consistent hybrid quantum classical theories. The model is in agreement with known experimental data and introduces new falsifiable predictions: (1) single particles do not self-interact, (2) the 1 /r gravitational potential of Newtonian gravity is cut off at short (≲10-7 m ) distances, and (3) gravity makes spatial superpositions decohere at a rate inversely proportional to that coming from the vanilla GRW model. Together, the last two predictions make the model experimentally falsifiable for all values of its parameters.

The changing features of the body-mind problem.

PubMed

Agassi, Joseph

2007-01-01

The body-mind problem invites scientific study, since mental events are repeated and repeatable and invite testable explanations. They seemed troublesome because of the classical theory of substance that failed to solve its own central problems. These are soluble with the aid of the theory of the laws of nature, particularly in its emergentist version [Bunge, M., 1980. The Body-mind Problem, Pergamon, Oxford] that invites refutable explanations [Popper, K.R., 1959. The Logic of Scientific Discovery, Hutchinson, London]. The view of mental properties as emergent is a modification of the two chief classical views, materialism and dualism. As this view invites testable explanations of events of the inner world, it is better than the quasi-behaviorist view of self-awareness as computer-style self-monitoring [Minsky, M., Laske, O., 1992. A conversation with Marvin Minsky. AI Magazine 13 (3), 31-45].

A simple shape-free model for pore-size estimation with positron annihilation lifetime spectroscopy

NASA Astrophysics Data System (ADS)

Wada, Ken; Hyodo, Toshio

2013-06-01

Positron annihilation lifetime spectroscopy is one of the methods for estimating pore size in insulating materials. We present a shape-free model to be used conveniently for such analysis. A basic model in classical picture is modified by introducing a parameter corresponding to an effective size of the positronium (Ps). This parameter is adjusted so that its Ps-lifetime to pore-size relation merges smoothly with that of the well-established Tao-Eldrup model (with modification involving the intrinsic Ps annihilation rate) applicable to very small pores. The combined model, i.e., modified Tao-Eldrup model for smaller pores and the modified classical model for larger pores, agrees surprisingly well with the quantum-mechanics based extended Tao-Eldrup model, which deals with Ps trapped in and thermally equilibrium with a rectangular pore.

Soft beams: When capillarity induces axial compression

NASA Astrophysics Data System (ADS)

Neukirch, S.; Antkowiak, A.; Marigo, J.-J.

2014-01-01

We study the interaction of an elastic beam with a liquid drop in the case where bending and extensional effects are both present. We use a variational approach to derive equilibrium equations and constitutive relation for the beam. This relation is shown to include a term due to surface energy in addition to the classical Young's modulus term, leading to a modification of Hooke's law. At the triple point where solid, liquid, and vapor phases meet, we find that the external force applied on the beam is parallel to the liquid-vapor interface. Moreover, in the case where solid-vapor and solid-liquid interface energies do not depend on the extension state of the beam, we show that the extension in the beam is continuous at the triple point and that the wetting angle satisfies the classical Young-Dupré relation.

Soft beams: when capillarity induces axial compression.

PubMed

Neukirch, S; Antkowiak, A; Marigo, J-J

2014-01-01

We study the interaction of an elastic beam with a liquid drop in the case where bending and extensional effects are both present. We use a variational approach to derive equilibrium equations and constitutive relation for the beam. This relation is shown to include a term due to surface energy in addition to the classical Young's modulus term, leading to a modification of Hooke's law. At the triple point where solid, liquid, and vapor phases meet, we find that the external force applied on the beam is parallel to the liquid-vapor interface. Moreover, in the case where solid-vapor and solid-liquid interface energies do not depend on the extension state of the beam, we show that the extension in the beam is continuous at the triple point and that the wetting angle satisfies the classical Young-Dupré relation.

A Game Theoretic Model of Thermonuclear Cyberwar

DOE Office of Scientific and Technical Information (OSTI.GOV)

Soper, Braden C.

In this paper we propose a formal game theoretic model of thermonuclear cyberwar based on ideas found in [1] and [2]. Our intention is that such a game will act as a first step toward building more complete formal models of Cross-Domain Deterrence (CDD). We believe the proposed thermonuclear cyberwar game is an ideal place to start on such an endeavor because the game can be fashioned in a way that is closely related to the classical models of nuclear deterrence [4–6], but with obvious modifications that will help to elucidate the complexities introduced by a second domain. We startmore » with the classical bimatrix nuclear deterrence game based on the game of chicken, but introduce uncertainty via a left-of-launch cyber capability that one or both players may possess.« less

The effects of an overnight holding of whole blood at room temperature on haemoglobin modification and in vitro markers of red blood cell aging.

PubMed

Eckstein, M; Zimmermann, R; Roth, T; Hauck-Dlimi, B; Strasser, E F; Xiang, W

2015-05-01

Some effects of the red blood cell (RBC) storage lesion are well documented whereas others are not. Whether a period of room temperature hold (RTH) during RBC production enhances the RBC storage lesion has remained controversial. In this study, we compared whole blood (WB)-derived RBCs produced after 24-h RTH with rapidly cooled (RC) RBCs and tested them for classical metabolic markers and signs of oxidative damage. SAGM-RBCs were prepared from mixed and split pairs (n = 12) of WB units. RBCs prepared after a 24-h period of RTH on day+1 after collection (RTH-RBCs) were compared with RC-RBCs. All RBCs were stored at 4°C for 42 days with assay of in vitro variables on days+1, +15, +22, +29 and +42. The study examined standard quality parameters, glutathione, catalase and superoxide dismutase (SOD) activities, and indicative markers of oxidative cell damage including post-translational haemoglobin modification, malondialdehyde (MDA), and phosphatidylserine expression. RTH-RBCs exhibited decreased levels of potassium (1·98 ± 0·26 vs. 5·23 ± 0·65 mmol/l) and of 2,3-diphosphoglycerate (2,3-DPG) on day+1 compared with RC-RBCs. Haemolysis rate on day+42 was higher in RTH-RBCs than in RC-RBCs (0·52 ± 0·13 vs. 0·37 ± 0·12%). The phosphatidylserine expression amounted to 0·25 ± 0·20% in RTH-RBCs and 0·07 ± 0·12% in RC-RBCs. Haemoglobin modification was not different between both RBC groups. RTH-RBCs showed slightly higher MDA concentration on days +29 and +42. RC-RBCs and RTH-RBCs show only small differences of classical in vitro parameters and no relevant differences in antioxidative metabolism and oxidative haemoglobin modification. These findings do not explain the loss observed in in vivo survival studies with RBCs. © 2015 International Society of Blood Transfusion.

End-anchored polymers in good solvents from the single chain limit to high anchoring densities.

PubMed

Whitmore, Mark D; Grest, Gary S; Douglas, Jack F; Kent, Michael S; Suo, Tongchuan

2016-11-07

An increasing number of applications utilize grafted polymer layers to alter the interfacial properties of solid substrates, motivating refinement in our theoretical understanding of such layers. To assess existing theoretical models of them, we have investigated end-anchored polymer layers over a wide range of grafting densities, σ, ranging from a single chain to high anchoring density limits, chain lengths ranging over two orders of magnitude, for very good and marginally good solvent conditions. We compare Monte Carlo and molecular dynamics simulations, numerical self-consistent field calculations, and experimental measurements of the average layer thickness, h, with renormalization group theory, the Alexander-de Gennes mushroom theory, and the classical brush theory. Our simulations clearly indicate that appreciable inter-chain interactions exist at all simulated areal anchoring densities so that there is no mushroom regime in which the layer thickness is independent of σ. Moreover, we find that there is no high coverage regime in which h follows the predicted scaling, h ∼ Nσ 1/3 , for classical polymer brushes either. Given that no completely adequate analytic theory seems to exist that spans wide ranges of N and σ, we applied scaling arguments for h as a function of a suitably defined reduced anchoring density, defined in terms of the solution radius of gyration of the polymer chains and N. We find that such a scaling approach enables a smooth, unified description of h in very good solvents over the full range of anchoring density and chain lengths, although this type of data reduction does not apply to marginal solvent quality conditions.

Weld defect identification in friction stir welding using power spectral density

NASA Astrophysics Data System (ADS)

Das, Bipul; Pal, Sukhomay; Bag, Swarup

2018-04-01

Power spectral density estimates are powerful in extraction of useful information retained in signal. In the current research work classical periodogram and Welch periodogram algorithms are used for the estimation of power spectral density for vertical force signal and transverse force signal acquired during friction stir welding process. The estimated spectral densities reveal notable insight in identification of defects in friction stir welded samples. It was observed that higher spectral density against each process signals is a key indication in identifying the presence of possible internal defects in the welded samples. The developed methodology can offer preliminary information regarding presence of internal defects in friction stir welded samples can be best accepted as first level of safeguard in monitoring the friction stir welding process.

Calibrating ion density profile measurements in ion thruster beam plasma

NASA Astrophysics Data System (ADS)

Zhang, Zun; Tang, Haibin; Ren, Junxue; Zhang, Zhe; Wang, Joseph

2016-11-01

The ion thruster beam plasma is characterized by high directed ion velocity (104 m/s) and low plasma density (1015 m-3). Interpretation of measurements of such a plasma based on classical Langmuir probe theory can yield a large experimental error. This paper presents an indirect method to calibrate ion density determination in an ion thruster beam plasma using a Faraday probe, a retarding potential analyzer, and a Langmuir probe. This new method is applied to determine the plasma emitted from a 20-cm-diameter Kaufman ion thruster. The results show that the ion density calibrated by the new method can be as much as 40% less than that without any ion current density and ion velocity calibration.

United States Air Force Summer Faculty Research Program. 1985 Technical Report. Volume 3.

DTIC Science & Technology

1985-12-01

Canadian Journal of Microbiology 30:63-67. Jones, W.D. and J. Greenberg. Modification of methods used in bacteriophage typing of Mycobacterium tuberculosis ...Sands Missile Range, New Mexico . 7. Nicolaides, J.D., "Free Flight Missile Dynamics," Lecture Notes, Depurtnent of Aero-Space Engineering, University of...Univ. of New Mexico , Albuquerque, New Mexico , August 1967, pp. 123-138. 2. Jackson, J.D., Classical Electrodynamics, New York, New York, John Wiley

Role and interest of new technologies in data processing for space control centers

NASA Astrophysics Data System (ADS)

Denier, Jean-Paul; Caspar, Raoul; Borillo, Mario; Soubie, Jean-Luc

1990-10-01

The ways in which a multidisplinary approach will improve space control centers is discussed. Electronic documentation, ergonomics of human computer interfaces, natural language, intelligent tutoring systems and artificial intelligence systems are considered and applied in the study of the Hermes flight control center. It is concluded that such technologies are best integrated into a classical operational environment rather than taking a revolutionary approach which would involve a global modification of the system.

The Physical Demands of the Tree (Vriksasana) and One-Leg Balance (Utthita Hasta Padangusthasana) Poses Performed by Seniors: A Biomechanical Examination

PubMed Central

Yu, Sean S.-Y.; Wang, Man-Ying; Samarawickrame, Sachithra; Hashish, Rami; Kazadi, Leslie; Greendale, Gail A.; Salem, George J.

2012-01-01

Yoga is considered especially suitable for seniors because poses can be modified to accommodate practitioners' capabilities and limitations. In this study, biomechanical assessments on healthy seniors (n = 20; 70.1 ± 3.8 yr) were used to quantify the physical demands, (net joint moments of force [JMOFs] and muscular activation in the lower extremities) associated with the performance of 3 variations (introductory, intermediate, advanced) of 2 classical Hatha yoga poses – Tree and One-Leg Balance (OLB). ANOVA and Cohen's-d were used to contrast the postural variations statistically. The advanced (single-limb, without additional support) versions were hypothesized to generate the greatest demands, followed by the intermediate (single-limb [Tree] and bilateral-limb [OLB] with support) and introductory (bilateral-limb) versions. Our findings, however, suggest that common, long-held conceptions about pose modifications can be counter-intuitive. There was no difference between the intermediate and advanced Tree variations regarding hip and knee JMOFs in both the sagittal and frontal planes (P = 0.13–0.98). Similarly, OLB introductory and intermediate variations induced sagittal JMOFs that were in the opposite direction of the classic advanced pose version at the hip and knee (P < .001; d = 0.98–2.36). These biomechanical insights provide evidence that may be used by instructors, clinicians and therapists when selecting pose modifications for their yoga participants. PMID:22973410

Phase space effects on fast ion distribution function modeling in tokamaks

DOE PAGES

Podesta, M.; Gorelenkova, M.; Fredrickson, E. D.; ...

2016-04-14

Here, integrated simulations of tokamak discharges typically rely on classical physics to model energetic particle (EP) dynamics. However, there are numerous cases in which energetic particles can suffer additional transport that is not classical in nature. Examples include transport by applied 3D magnetic perturbations and, more notably, by plasma instabilities. Focusing on the effects of instabilities,ad-hocmodels can empirically reproduce increased transport, but the choice of transport coefficients is usually somehow arbitrary. New approaches based on physics-based reduced models are being developed to address those issues in a simplified way, while retaining a more correct treatment of resonant wave-particle interactions. Themore » kick model implemented in the tokamaktransport code TRANSP is an example of such reduced models. It includes modifications of the EP distribution by instabilities in real and velocity space, retaining correlations between transport in energy and space typical of resonant EP transport. The relevance of EP phase space modifications by instabilities is first discussed in terms of predicted fast ion distribution. Results are compared with those from a simple, ad-hoc diffusive model. It is then shown that the phase-space resolved model can also provide additional insight into important issues such as internal consistency of the simulations and mode stability through the analysis of the power exchanged between energetic particles and the instabilities.« less

Defect of the well-known (classical) expression for the ionization rate in gas-discharge plasma and its modification

NASA Astrophysics Data System (ADS)

Litvinov, I. I.

2015-11-01

A critical analysis is given of the well-known expression for the electron-impact ionization rate constant α i of neutral atoms and ions, derived by linearization of the ionization cross section σ i (ɛ) as a function of the electron energy near the threshold I and containing the characteristic factor ( I + 2 kT). Using the classical Thomson expression for the ionization cross section, it is shown that in addition to the linear slope of σ i (ɛ), it is also necessary to take into account the large negative curvature of this function near the threshold. In this case, the second term in parentheses changes its sign, which means that the commonly used expression for α i (˜4 kT/I) already at moderate values of the temperature ( kT/I ˜ 0.1). The source of this error lies in a mathematical mistake in the original approach and is related to the incorrect choice of the sequential orders of terms small in the parameter kT/I. On the basis of a large amount of experimental data and considerations similar to the Gryzinski theory, a universal two-parameter modification of the Thomson formula (as well as the Bethe—Born formula) is proposed and a new simple expression for the ionization rate constant for arbitrary values of kT/I is derived.

Classical stability of sudden and big rip singularities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barrow, John D.; Lip, Sean Z. W.

2009-08-15

We introduce a general characterization of sudden cosmological singularities and investigate the classical stability of homogeneous and isotropic cosmological solutions of all curvatures containing these singularities to small scalar, vector, and tensor perturbations using gauge-invariant perturbation theory. We establish that sudden singularities at which the scale factor, expansion rate, and density are finite are stable except for a set of special parameter values. We also apply our analysis to the stability of Big Rip singularities and find the conditions for their stability against small scalar, vector, and tensor perturbations.

Anomalous symmetry breaking in classical two-dimensional diffusion of coherent atoms

NASA Astrophysics Data System (ADS)

Pugatch, Rami; Bhattacharyya, Dipankar; Amir, Ariel; Sagi, Yoav; Davidson, Nir

2014-03-01

The electromagnetically induced transparency (EIT) spectrum of atoms diffusing in and out of a narrow beam is measured and shown to manifest the two-dimensional δ-function anomaly in a classical setting. In the limit of small-area beams, the EIT line shape is independent of power, and equal to the renormalized local density of states of a free particle Hamiltonian. The measured spectra for different powers and beam sizes collapses to a single universal curve with a characteristic logarithmic Van Hove singularity close to resonance.

A Silatetragallane-Classical Heterobicyclopentane or closo-Polyhedron?

PubMed

Linti, Gerald; Köstler, Wolfgang; Piotrowski, Holger; Rodig, Alexander

1998-09-04

Classical and nonclassical can be used to describe the bonding in the polyhedral Ga 4 Si framework of the silagallanate ion [Me 3 SiSi{GaSi(SiMe 3 ) 3 } 3 GaSiMe 3 ] - (the GaSi framework is depicted in the picture). This is the result of density functional calculations that were carried out on model compounds. The cluster was obtained by ultrasonication of gallium and iodine and subsequent reaction with (Me 3 Si) 3 Li(thf) 3 . © 1998 WILEY-VCH Verlag GmbH, Weinheim, Fed. Rep. of Germany.

Some conservative estimates in quantum cryptography

DOE Office of Scientific and Technical Information (OSTI.GOV)

Molotkov, S. N.

2006-08-15

Relationship is established between the security of the BB84 quantum key distribution protocol and the forward and converse coding theorems for quantum communication channels. The upper bound Q{sub c} {approx} 11% on the bit error rate compatible with secure key distribution is determined by solving the transcendental equation H(Q{sub c})=C-bar({rho})/2, where {rho} is the density matrix of the input ensemble, C-bar({rho}) is the classical capacity of a noiseless quantum channel, and H(Q) is the capacity of a classical binary symmetric channel with error rate Q.

Barrier modification in sub-barrier fusion reaction 64Ni+100Mo using Wong formula with Skyrme forces in semiclassical formalism

NASA Astrophysics Data System (ADS)

Kumar, Raj; Gupta, Raj K.

2011-09-01

We obtain the nuclear proximity potential by using semiclassical extended Thomas Fermi (ETF) approach in Skyrme energy density formalism (SEDF), and use it in the extended l-summed Wong formula under frozen density approximation. This method has the advantage of allowing the use of different Skyrme forces, giving different barriers. Thus, for a given reaction, we could choose a Skyrme force with proper barrier characteristics, not-requiring extra "barrier lowering" or "barrier narrowing" for a best fit to data. For the 64Ni+100Mo reaction, the l-summed Wong formula, with effects of deformations and orientations of nuclei included, fits the fusion-evaporation cross section data exactly for the force GSkI, requiring additional barrier modifications for forces SIII and SV. However, the same for other similar reactions, like 58,64Ni+58,64Ni, fit the data best for SIII force. Hence, the barrier modification effects in l-summed Wong expression depend on the choice of Skyrme force in semiclassical ETF method.

Polydopamine as a new modification material to accelerate startup and promote anode performance in microbial fuel cells

NASA Astrophysics Data System (ADS)

Du, Qing; An, Jingkun; Li, Junhui; Zhou, Lean; Li, Nan; Wang, Xin

2017-03-01

The bacterial anode material is important to the performance of microbial fuel cells (MFCs) because its characteristics affect the biofilm formation and extracellular electron transfer. Here we find that a superhydrophilic semiconductor, polydopamine (PDA), is an effective modification material for the anode to accelerate startup and improve power density. When the activated carbon anode is added with 50% (wt.) PDA, the startup time is 14% shorter than the control (from 88 h to 76 h), with a 31% increase in maximum power density from 613 ± 9 to 803 ± 6 mW m-2, and the Columbic efficiency increases from 19% to 48%. These can be primarily attributed to the abundant functional groups (such as amino group, and catechol functions) introduced by PDA that improve hydrophilicity and extracellular electron transfer. PDA also increases proportions of Proteobacteria and Firmicutes families, indicating that PDA has a selective effect on anode microbial community. Our findings provide a new approach to accelerate anode biofilm formation and enhance MFC power output by modification of biocompatible PDA.

Development of high temperature silicone adhesive formulations for thermal protection system applications

NASA Technical Reports Server (NTRS)

Hockridge, R. R.

1973-01-01

Trade-off studies and screening evaluations were made of commercial polymers and silicone foam sheet stock. A low modulus, low density 0.26 gm/cc modification was developed of the GE-RESD PD-200 system based upon GE RTV-560 silicone polymer. The bond system modification was initially characterized for mechanical and thermal properties, evaluated for application methods, and its capability demonstrated as a strain arrestor bond system.

Understanding and controlling the rest potential of carbon nanotube-based supercapacitors for energy density enhancement

NASA Astrophysics Data System (ADS)

Yoo, Young-Eun; Park, Jinwoo; Kim, Woong

2018-03-01

We present a novel method for enhancing the energy density of an electrical double layer capacitor (EDLC). Surface modification of single-walled carbon nanotube (SWNT) electrodes significantly affects the rest potential (E0) of EDLCs; acid treatment and polyethyleneimine (PEI) coating of SWNTs shift E0 toward more positive and more negative values, respectively. Adjusting E0 towards the center of the electrolyte stability window can increase the cell voltage and hence the energy density. PEI coating on SWNTs increases the cell voltage from 0.8 V to 1.7 V in tetrabutylammonium perchlorate (TBAP)/tetrahydrofuran (THF) electrolyte, and from 2.5 V to 3.1 V in tetraethylammonium tetrafluoroborate (TEABF4)/3-cyanopropionic acid methyl ester (CPAME), respectively. Moreover, PEI-SWNT EDLCs exhibit excellent cycling stability (92% of capacitance retention over 10000 cycles). We attribute the shift in E0 to a change in the Fermi level of SWNTs owing to the surface charge modification. Injection of electrical charge into PEI-SWNTs consistently yielded similar trends and thus validated our hypothesis. Our results may help to push various electrolytes that have been overlooked so far to new frontiers for obtaining high energy-density supercapacitors.

PCR on yeast colonies: an improved method for glyco-engineered Saccharomyces cerevisiae

PubMed Central

2013-01-01

Background Saccharomyces cerevisiae is extensively used in bio-industries. However, its genetic engineering to introduce new metabolism pathways can cause unexpected phenotypic alterations. For example, humanisation of the glycosylation pathways is a high priority pharmaceutical industry goal for production of therapeutic glycoproteins in yeast. Genomic modifications can lead to several described physiological changes: biomass yields decrease, temperature sensitivity or cell wall structure modifications. We have observed that deletion of several N-mannosyltransferases in Saccharomyces cerevisiae, results in strains that can no longer be analyzed by classical PCR on yeast colonies. Findings In order to validate our glyco-engineered Saccharomyces cerevisiae strains, we developed a new protocol to carry out PCR directly on genetically modified yeast colonies. A liquid culture phase, combined with the use of a Hot Start DNA polymerase, allows a 3-fold improvement of PCR efficiency. The results obtained are repeatable and independent of the targeted sequence; as such the protocol is well adapted for intensive screening applications. Conclusions The developed protocol enables by-passing of many of the difficulties associated with PCR caused by phenotypic modifications brought about by humanisation of the glycosylation in yeast and allows rapid validation of glyco-engineered Saccharomyces cerevisiae cells. It has the potential to be extended to other yeast strains presenting cell wall structure modifications. PMID:23688076

DNA Base Flipping: A General Mechanism for Writing, Reading, and Erasing DNA Modifications

PubMed Central

Cheng, Xiaodong

2017-01-01

The modification of DNA bases is a classic hallmark of epigenetics. Four forms of modified cytosine—5-methylcytosine, 5-hydroxymethylcytosine, 5-formylcytosine, and 5-carboxylcytosine—have been discovered in eukaryotic DNA. In addition to cytosine carbon-5 modifications, cytosine and adenine methylated in the exocyclic amine—N4-methylcytosine and N6-methyladenine—are other modified DNA bases discovered even earlier. Each modified base can be considered a distinct epigenetic signal with broader biological implications beyond simple chemical changes. Since 1994, crystal structures of proteins and enzymes involved in writing, reading, and erasing modified bases have become available. Here, we present a structural synopsis of writers, readers, and erasers of the modified bases from prokaryotes and eukaryotes. Despite significant differences in structures and functions, they are remarkably similar regarding their engagement in flipping a target base/nucleotide within DNA for specific recognitions and/or reactions. We thus highlight base flipping as a common structural framework broadly applied by distinct classes of proteins and enzymes across phyla for epigenetic regulations of DNA. PMID:27826845

Quantum-classical correspondence for the inverted oscillator

NASA Astrophysics Data System (ADS)

Maamache, Mustapha; Ryeol Choi, Jeong

2017-11-01

While quantum-classical correspondence for a system is a very fundamental problem in modern physics, the understanding of its mechanism is often elusive, so the methods used and the results of detailed theoretical analysis have been accompanied by active debate. In this study, the differences and similarities between quantum and classical behavior for an inverted oscillator have been analyzed based on the description of a complete generalized Airy function-type quantum wave solution. The inverted oscillator model plays an important role in several branches of cosmology and particle physics. The quantum wave packet of the system is composed of many sub-packets that are localized at different positions with regular intervals between them. It is shown from illustrations of the probability density that, although the quantum trajectory of the wave propagation is somewhat different from the corresponding classical one, the difference becomes relatively small when the classical excitation is sufficiently high. We have confirmed that a quantum wave packet moving along a positive or negative direction accelerates over time like a classical wave. From these main interpretations and others in the text, we conclude that our theory exquisitely illustrates quantum and classical correspondence for the system, which is a crucial concept in quantum mechanics. Supported by the Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education (NRF-2016R1D1A1A09919503)

Electroweak baryogenesis and the standard model effective field theory

NASA Astrophysics Data System (ADS)

de Vries, Jordy; Postma, Marieke; van de Vis, Jorinde; White, Graham

2018-01-01

We investigate electroweak baryogenesis within the framework of the Standard Model Effective Field Theory. The Standard Model Lagrangian is supplemented by dimension-six operators that facilitate a strong first-order electroweak phase transition and provide sufficient CP violation. Two explicit scenarios are studied that are related via the classical equations of motion and are therefore identical at leading order in the effective field theory expansion. We demonstrate that formally higher-order dimension-eight corrections lead to large modifications of the matter-antimatter asymmetry. The effective field theory expansion breaks down in the modified Higgs sector due to the requirement of a first-order phase transition. We investigate the source of the breakdown in detail and show how it is transferred to the CP-violating sector. We briefly discuss possible modifications of the effective field theory framework.

Density functional theory study of defects in unalloyed δ-Pu

DOE PAGES

Hernandez, S. C.; Freibert, F. J.; Wills, J. M.

2017-03-19

Using density functional theory, we explore in this paper various classical point and complex defects within the face-centered cubic unalloyed δ-plutonium matrix that are potentially induced from self-irradiation. For plutonium only defects, the most energetically stable defect is a distorted split-interstitial. Gallium, the δ-phase stabilizer, is thermodynamically stable as a substitutional defect, but becomes unstable when participating in a complex defect configuration. Finally, complex uranium defects may thermodynamically exist as uranium substitutional with neighboring plutonium interstitial and stabilization of uranium within the lattice is shown via partial density of states and charge density difference plots to be 5f hybridization betweenmore » uranium and plutonium.« less

Global Regularity of 2D Density Patches for Inhomogeneous Navier-Stokes

NASA Astrophysics Data System (ADS)

Gancedo, Francisco; García-Juárez, Eduardo

2018-07-01

This paper is about Lions' open problem on density patches (Lions in Mathematical topics in fluid mechanics. Vol. 1, volume 3 of Oxford Lecture series in mathematics and its applications, Clarendon Press, Oxford University Press, New York, 1996): whether or not inhomogeneous incompressible Navier-Stokes equations preserve the initial regularity of the free boundary given by density patches. Using classical Sobolev spaces for the velocity, we first establish the propagation of {C^{1+γ}} regularity with {0 < γ < 1} in the case of positive density. Furthermore, we go beyond this to show the persistence of a geometrical quantity such as the curvature. In addition, we obtain a proof for {C^{2+γ}} regularity.

Density functional theory study of defects in unalloyed δ-Pu

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hernandez, S. C.; Freibert, F. J.; Wills, J. M.

Using density functional theory, we explore in this paper various classical point and complex defects within the face-centered cubic unalloyed δ-plutonium matrix that are potentially induced from self-irradiation. For plutonium only defects, the most energetically stable defect is a distorted split-interstitial. Gallium, the δ-phase stabilizer, is thermodynamically stable as a substitutional defect, but becomes unstable when participating in a complex defect configuration. Finally, complex uranium defects may thermodynamically exist as uranium substitutional with neighboring plutonium interstitial and stabilization of uranium within the lattice is shown via partial density of states and charge density difference plots to be 5f hybridization betweenmore » uranium and plutonium.« less

Limiting Surface Density Method Adapted to Large Arrays of Heterogeneous Shipping Packages with Nonlinear Responses

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stover, Tracy E.; Baker, James S.; Ratliff, Michael D.

The classic Limiting Surface Density (LSD) method is an empirical calculation technique for analyzing and setting mass limits for fissile items in storage arrays. LSD is a desirable method because it can reduce or eliminate the need for lengthy detailed Monte Carlo models of storage arrays. The original (or classic) method was developed based on idealized arrays of bare spherical metal items in air-spaced cubic units in a water-reflected cubic array. In this case, the geometric and material-based surface densities were acceptably correlated by linear functions. Later updates to the method were made to allow for concrete reflection rather thanmore » water, cylindrical masses rather than spheres, different material forms, and noncubic arrays. However, in the intervening four decades since those updates, little work has been done to update the method, especially for use with contemporary highly heterogeneous shipping packages that are noncubic and stored in noncubic arrays. In this work, the LSD method is reevaluated for application to highly heterogeneous shipping packages for fissile material. The package modeled is the 9975 shipping package, currently the primary package used to store fissile material at Savannah River Site’s K-Area Complex. The package is neither cubic nor rectangular but resembles nested cylinders of stainless steel, lead, aluminum, and Celotex. The fissile content is assumed to be a cylinder of plutonium metal. The packages may be arranged in arrays with both an equal number of packages per side (package cubic) and an unequal number of packages per side (noncubic). The cubic arrangements are used to derive the 9975-specific material and geometry constants for the classic linear form LSD method. The linear form of the LSD, with noncubic array adjustment, is applied and evaluated against computational models for these packages to determine the critical unit fissile mass. Sensitivity equations are derived from the classic method, and these are also used to make projections of the critical unit fissile mass. It was discovered that the heterogeneous packages have a nonlinear surface density versus critical mass relationship compared to the acceptably linear response of bare spherical fissile masses. Methodology is developed to address the nonlinear response. In so doing, the solution to the nonlinear LSD method becomes decoupled from the critical mass of a single unit, adding to its flexibility. The ability of the method to predict changes in neutron multiplication due to perturbations in a parameter is examined to provide a basis for analyzing upset conditions. In conclusion, a full rederivation of the classic LSD method from diffusion theory is also included as this was found to be lacking in the available literature.« less

Limiting Surface Density Method Adapted to Large Arrays of Heterogeneous Shipping Packages with Nonlinear Responses

DOE PAGES

Stover, Tracy E.; Baker, James S.; Ratliff, Michael D.; ...

2018-03-02

The classic Limiting Surface Density (LSD) method is an empirical calculation technique for analyzing and setting mass limits for fissile items in storage arrays. LSD is a desirable method because it can reduce or eliminate the need for lengthy detailed Monte Carlo models of storage arrays. The original (or classic) method was developed based on idealized arrays of bare spherical metal items in air-spaced cubic units in a water-reflected cubic array. In this case, the geometric and material-based surface densities were acceptably correlated by linear functions. Later updates to the method were made to allow for concrete reflection rather thanmore » water, cylindrical masses rather than spheres, different material forms, and noncubic arrays. However, in the intervening four decades since those updates, little work has been done to update the method, especially for use with contemporary highly heterogeneous shipping packages that are noncubic and stored in noncubic arrays. In this work, the LSD method is reevaluated for application to highly heterogeneous shipping packages for fissile material. The package modeled is the 9975 shipping package, currently the primary package used to store fissile material at Savannah River Site’s K-Area Complex. The package is neither cubic nor rectangular but resembles nested cylinders of stainless steel, lead, aluminum, and Celotex. The fissile content is assumed to be a cylinder of plutonium metal. The packages may be arranged in arrays with both an equal number of packages per side (package cubic) and an unequal number of packages per side (noncubic). The cubic arrangements are used to derive the 9975-specific material and geometry constants for the classic linear form LSD method. The linear form of the LSD, with noncubic array adjustment, is applied and evaluated against computational models for these packages to determine the critical unit fissile mass. Sensitivity equations are derived from the classic method, and these are also used to make projections of the critical unit fissile mass. It was discovered that the heterogeneous packages have a nonlinear surface density versus critical mass relationship compared to the acceptably linear response of bare spherical fissile masses. Methodology is developed to address the nonlinear response. In so doing, the solution to the nonlinear LSD method becomes decoupled from the critical mass of a single unit, adding to its flexibility. The ability of the method to predict changes in neutron multiplication due to perturbations in a parameter is examined to provide a basis for analyzing upset conditions. In conclusion, a full rederivation of the classic LSD method from diffusion theory is also included as this was found to be lacking in the available literature.« less

Measurements of confined alphas and tritons in the MHD quiescent core of TFTR plasmas using the pellet charge exchange diagnostic

NASA Astrophysics Data System (ADS)

Medley, S. S.; Budny, R. V.; Mansfield, D. K.; Redi, M. H.; Roquemore, A. L.; Fisher, R. K.; Duong, H. H.; McChesney, J. M.; Parks, P. B.; Petrov, M. P.; Gorelenkov, N. N.

1996-10-01

The energy distributions and radial density profiles of the fast confined trapped alpha particles in DT experiments on TFTR are being measured in the energy range 0.5 - 3.5 MeV using the pellet charge exchange (PCX) diagnostic. A brief description of the measurement technique which involves active neutral particle analysis using the ablation cloud surrounding an injected impurity pellet as the neutralizer is presented. This paper focuses on alpha and triton measurements in the core of MHD quiescent TFTR discharges where the expected classical slowing-down and pitch angle scattering effects are not complicated by stochastic ripple diffusion and sawtooth activity. In particular, the first measurement of the alpha slowing-down distribution up to the birth energy, obtained using boron pellet injection, is presented. The measurements are compared with predictions using either the TRANSP Monte Carlo code and/or a Fokker - Planck Post-TRANSP processor code, which assumes that the alphas and tritons are well confined and slow down classically. Both the shape of the measured alpha and triton energy distributions and their density ratios are in good agreement with the code calculations. We can conclude that the PCX measurements are consistent with classical thermalization of the fusion-generated alphas and tritons.

Quantum wavepacket ab initio molecular dynamics: an approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects.

PubMed

Sumner, Isaiah; Iyengar, Srinivasan S

2007-10-18

We have introduced a computational methodology to study vibrational spectroscopy in clusters inclusive of critical nuclear quantum effects. This approach is based on the recently developed quantum wavepacket ab initio molecular dynamics method that combines quantum wavepacket dynamics with ab initio molecular dynamics. The computational efficiency of the dynamical procedure is drastically improved (by several orders of magnitude) through the utilization of wavelet-based techniques combined with the previously introduced time-dependent deterministic sampling procedure measure to achieve stable, picosecond length, quantum-classical dynamics of electrons and nuclei in clusters. The dynamical information is employed to construct a novel cumulative flux/velocity correlation function, where the wavepacket flux from the quantized particle is combined with classical nuclear velocities to obtain the vibrational density of states. The approach is demonstrated by computing the vibrational density of states of [Cl-H-Cl]-, inclusive of critical quantum nuclear effects, and our results are in good agreement with experiment. A general hierarchical procedure is also provided, based on electronic structure harmonic frequencies, classical ab initio molecular dynamics, computation of nuclear quantum-mechanical eigenstates, and employing quantum wavepacket ab initio dynamics to understand vibrational spectroscopy in hydrogen-bonded clusters that display large degrees of anharmonicities.

Gravitational Capture of Small Bodies by Gas Drag Developed Using Hydrodynamic Equations

NASA Astrophysics Data System (ADS)

Pereira de Lima, Nicole; Neto, E. V.

2013-05-01

Abstract (2,250 Maximum Characters): The giant planets of the Solar System have two kinds of satellites, the regular and the irregular ones. The irregular ones are supposed to come from other regions were captured by the planet. Using the dynamics of the three-body problem it is possible to explain the gravitational capture of these satellites except for the fact that these captures are only temporary. For this reason it is necessary an additional effect to turn these temporary captures into a permanent ones. In this work we will explore the gas drag mechanism. In the last stage of the giant planets formation a gas envelope formed around each one of them. During the flyby of the satellite this envelope can dissipate energy enough to make it a “prisoner” of the planet. We have made some simulations considering the classical case. In these simulations the classical gas was characterized by ordinary differential equations that describe the velocity and density of it. However this model is a simplified case. To make our model more realistic we use the hydrodynamic model. Thus some modification in the early code were required. One important code changes was the way used to describe the gas. In this new model a region (called cell) and not a point is used to characterize the gas. After making some adjusts we have checked the precision of cells and verified its correlation with other parameters. At this step we have to test the new code trying to reproduce and improve all results obtained before. Meanwhile we are using the software Fargo that creates the hydrodynamic gas to be used as input in the code. After this analysis we will let the gas evolve in time in order to acquire a higher level of realism in this study.

The force distribution probability function for simple fluids by density functional theory.

PubMed

Rickayzen, G; Heyes, D M

2013-02-28

Classical density functional theory (DFT) is used to derive a formula for the probability density distribution function, P(F), and probability distribution function, W(F), for simple fluids, where F is the net force on a particle. The final formula for P(F) ∝ exp(-AF(2)), where A depends on the fluid density, the temperature, and the Fourier transform of the pair potential. The form of the DFT theory used is only applicable to bounded potential fluids. When combined with the hypernetted chain closure of the Ornstein-Zernike equation, the DFT theory for W(F) agrees with molecular dynamics computer simulations for the Gaussian and bounded soft sphere at high density. The Gaussian form for P(F) is still accurate at lower densities (but not too low density) for the two potentials, but with a smaller value for the constant, A, than that predicted by the DFT theory.

Spectral densities for Frenkel exciton dynamics in molecular crystals: A TD-DFTB approach

NASA Astrophysics Data System (ADS)

Plötz, Per-Arno; Megow, Jörg; Niehaus, Thomas; Kühn, Oliver

2017-02-01

Effects of thermal fluctuations on the electronic excitation energies and intermonomeric Coulomb couplings are investigated for a perylene-tetracarboxylic-diimide crystal. To this end, time dependent density functional theory based tight binding (TD-DFTB) in the linear response formulation is used in combination with electronic ground state classical molecular dynamics. As a result, a parametrized Frenkel exciton Hamiltonian is obtained, with the effect of exciton-vibrational coupling being described by spectral densities. Employing dynamically defined normal modes, these spectral densities are analyzed in great detail, thus providing insight into the effect of specific intramolecular motions on excitation energies and Coulomb couplings. This distinguishes the present method from approaches using fixed transition densities. The efficiency by which intramolecular contributions to the spectral density can be calculated is a clear advantage of this method as compared with standard TD-DFT.

Understanding quantum measurement from the solution of dynamical models

NASA Astrophysics Data System (ADS)

Allahverdyan, Armen E.; Balian, Roger; Nieuwenhuizen, Theo M.

2013-04-01

The quantum measurement problem, to wit, understanding why a unique outcome is obtained in each individual experiment, is currently tackled by solving models. After an introduction we review the many dynamical models proposed over the years for elucidating quantum measurements. The approaches range from standard quantum theory, relying for instance on quantum statistical mechanics or on decoherence, to quantum-classical methods, to consistent histories and to modifications of the theory. Next, a flexible and rather realistic quantum model is introduced, describing the measurement of the z-component of a spin through interaction with a magnetic memory simulated by a Curie-Weiss magnet, including N≫1 spins weakly coupled to a phonon bath. Initially prepared in a metastable paramagnetic state, it may transit to its up or down ferromagnetic state, triggered by its coupling with the tested spin, so that its magnetization acts as a pointer. A detailed solution of the dynamical equations is worked out, exhibiting several time scales. Conditions on the parameters of the model are found, which ensure that the process satisfies all the features of ideal measurements. Various imperfections of the measurement are discussed, as well as attempts of incompatible measurements. The first steps consist in the solution of the Hamiltonian dynamics for the spin-apparatus density matrix Dˆ(t). Its off-diagonal blocks in a basis selected by the spin-pointer coupling, rapidly decay owing to the many degrees of freedom of the pointer. Recurrences are ruled out either by some randomness of that coupling, or by the interaction with the bath. On a longer time scale, the trend towards equilibrium of the magnet produces a final state Dˆ(t) that involves correlations between the system and the indications of the pointer, thus ensuring registration. Although Dˆ(t) has the form expected for ideal measurements, it only describes a large set of runs. Individual runs are approached by analyzing the final states associated with all possible subensembles of runs, within a specified version of the statistical interpretation. There the difficulty lies in a quantum ambiguity: There exist many incompatible decompositions of the density matrix Dˆ(t) into a sum of sub-matrices, so that one cannot infer from its sole determination the states that would describe small subsets of runs. This difficulty is overcome by dynamics due to suitable interactions within the apparatus, which produce a special combination of relaxation and decoherence associated with the broken invariance of the pointer. Any subset of runs thus reaches over a brief delay a stable state which satisfies the same hierarchic property as in classical probability theory; the reduction of the state for each individual run follows. Standard quantum statistical mechanics alone appears sufficient to explain the occurrence of a unique answer in each run and the emergence of classicality in a measurement process. Finally, pedagogical exercises are proposed and lessons for future works on models are suggested, while the statistical interpretation is promoted for teaching.

Classical and Bayesian Seismic Yield Estimation: The 1998 Indian and Pakistani Tests

NASA Astrophysics Data System (ADS)

Shumway, R. H.

2001-10-01

- The nuclear tests in May, 1998, in India and Pakistan have stimulated a renewed interest in yield estimation, based on limited data from uncalibrated test sites. We study here the problem of estimating yields using classical and Bayesian methods developed by Shumway (1992), utilizing calibration data from the Semipalatinsk test site and measured magnitudes for the 1998 Indian and Pakistani tests given by Murphy (1998). Calibration is done using multivariate classical or Bayesian linear regression, depending on the availability of measured magnitude-yield data and prior information. Confidence intervals for the classical approach are derived applying an extension of Fieller's method suggested by Brown (1982). In the case where prior information is available, the posterior predictive magnitude densities are inverted to give posterior intervals for yield. Intervals obtained using the joint distribution of magnitudes are comparable to the single-magnitude estimates produced by Murphy (1998) and reinforce the conclusion that the announced yields of the Indian and Pakistani tests were too high.

Classical and Bayesian Seismic Yield Estimation: The 1998 Indian and Pakistani Tests

NASA Astrophysics Data System (ADS)

Shumway, R. H.

The nuclear tests in May, 1998, in India and Pakistan have stimulated a renewed interest in yield estimation, based on limited data from uncalibrated test sites. We study here the problem of estimating yields using classical and Bayesian methods developed by Shumway (1992), utilizing calibration data from the Semipalatinsk test site and measured magnitudes for the 1998 Indian and Pakistani tests given by Murphy (1998). Calibration is done using multivariate classical or Bayesian linear regression, depending on the availability of measured magnitude-yield data and prior information. Confidence intervals for the classical approach are derived applying an extension of Fieller's method suggested by Brown (1982). In the case where prior information is available, the posterior predictive magnitude densities are inverted to give posterior intervals for yield. Intervals obtained using the joint distribution of magnitudes are comparable to the single-magnitude estimates produced by Murphy (1998) and reinforce the conclusion that the announced yields of the Indian and Pakistani tests were too high.

The evolving Planck mass in classically scale-invariant theories

NASA Astrophysics Data System (ADS)

Kannike, K.; Raidal, M.; Spethmann, C.; Veermäe, H.

2017-04-01

We consider classically scale-invariant theories with non-minimally coupled scalar fields, where the Planck mass and the hierarchy of physical scales are dynamically generated. The classical theories possess a fixed point, where scale invariance is spontaneously broken. In these theories, however, the Planck mass becomes unstable in the presence of explicit sources of scale invariance breaking, such as non-relativistic matter and cosmological constant terms. We quantify the constraints on such classical models from Big Bang Nucleosynthesis that lead to an upper bound on the non-minimal coupling and require trans-Planckian field values. We show that quantum corrections to the scalar potential can stabilise the fixed point close to the minimum of the Coleman-Weinberg potential. The time-averaged motion of the evolving fixed point is strongly suppressed, thus the limits on the evolving gravitational constant from Big Bang Nucleosynthesis and other measurements do not presently constrain this class of theories. Field oscillations around the fixed point, if not damped, contribute to the dark matter density of the Universe.

Parallel processing and learning in simple systems. Annual report, 10 January 1987-9 January 1988

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mpitsos, G.J.

1988-03-11

To date it has been demonstrated that an experimental animal, the sea slug Pleurobranchaea, is capable of one-trial food-aversion learning, and that the muscarinic antagonist scopolamine in low doses causes an enhancement of learning. Pharmacologic binding studies using a new, /sup 125/I-form of quinuclidinyl benzilate, in addition to studies using the /sup 3/H form of this ligand, have uncovered not only the classical types of muscarinic receptors that are typical of vertebrate cortex, but also a new form that is not found in other invertebrates tested. Usually muscarinic receptors are found in low densities in invertebrate neural membranes, but themore » density of the new form in this animal's neural membranes is similar to the density of the classic receptors in mammalian cortex. Neurophysiological studies of individual neurons in small groups of identifiable neurons have shown that their activity is variable, as is the behavior that they take part in generating, and that the variability fits the definition of low-dimensional chaos. Findings show that such variability is an important feature of the emergence of adaptive responses arising from parallel, distributed neural networks in biological systems.« less

Kohn-Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space.

PubMed

Flick, Johannes; Ruggenthaler, Michael; Appel, Heiko; Rubio, Angel

2015-12-15

The density-functional approach to quantum electrodynamics extends traditional density-functional theory and opens the possibility to describe electron-photon interactions in terms of effective Kohn-Sham potentials. In this work, we numerically construct the exact electron-photon Kohn-Sham potentials for a prototype system that consists of a trapped electron coupled to a quantized electromagnetic mode in an optical high-Q cavity. Although the effective current that acts on the photons is known explicitly, the exact effective potential that describes the forces exerted by the photons on the electrons is obtained from a fixed-point inversion scheme. This procedure allows us to uncover important beyond-mean-field features of the effective potential that mark the breakdown of classical light-matter interactions. We observe peak and step structures in the effective potentials, which can be attributed solely to the quantum nature of light; i.e., they are real-space signatures of the photons. Our findings show how the ubiquitous dipole interaction with a classical electromagnetic field has to be modified in real space to take the quantum nature of the electromagnetic field fully into account.

Simultaneous F 0-F 1 modifications of Arabic for the improvement of natural-sounding

NASA Astrophysics Data System (ADS)

Ykhlef, F.; Bensebti, M.

2013-03-01

Pitch (F 0) modification is one of the most important problems in the area of speech synthesis. Several techniques have been developed in the literature to achieve this goal. The main restrictions of these techniques are in the modification range and the synthesised speech quality, intelligibility and naturalness. The control of formants in a spoken language can significantly improve the naturalness of the synthesised speech. This improvement is mainly dependent on the control of the first formant (F 1). Inspired by this observation, this article proposes a new approach that modifies both F 0 and F 1 of Arabic voiced sounds in order to improve the naturalness of the pitch shifted speech. The developed strategy takes a parallel processing approach, in which the analysis segments are decomposed into sub-bands in the wavelet domain, modified in the desired sub-band by using a resampling technique and reconstructed without affecting the remained sub-bands. Pitch marking and voicing detection are performed in the frequency decomposition step based on the comparison of the multi-level approximation and detail signals. The performance of the proposed technique is evaluated by listening tests and compared to the pitch synchronous overlap and add (PSOLA) technique in the third approximation level. Experimental results have shown that the manipulation in the wavelet domain of F 0 in conjunction with F 1 guarantees natural-sounding of the synthesised speech compared to the classical pitch modification technique. This improvement was appropriate for high pitch modifications.

Correlated magnetic impurities in a superconductor: electron density profiles and robustness of superconductivity.

PubMed

Sacramento, P D; Dugaev, V K; Vieira, V R; Araújo, M A N

2010-01-20

The insertion of magnetic impurities in a conventional superconductor leads to various effects. In this work we show that the electron density is affected by the spins (considered as classical) both locally and globally. The charge accumulation is solved self-consistently. This affects the transport properties along magnetic domain walls. Also, we show that superconductivity is more robust if the spin locations are not random but correlated. © 2010 IOP Publishing Ltd

Interface width effect on the classical Rayleigh-Taylor instability in the weakly nonlinear regime

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, L. F.; State Key Laboratory for Geomechanics and Deep Underground Engineering, China University of Mining and Technology, Beijing 100083; Ye, W. H.

2010-05-15

In this paper, the interface width effects (i.e., the density gradient effects or the density transition layer effects) on the Rayleigh-Taylor instability (RTI) in the weakly nonlinear (WN) regime are investigated by numerical simulation (NS). It is found that the interface width effects dramatically influence the linear growth rate in the linear growth regime and the mode coupling process in the WN growth regime. First, the interface width effects decrease the linear growth rate of the RTI, particularly for the short perturbation wavelengths. Second, the interface width effects suppress (reduce) the third-order feedback to the fundamental mode, which induces themore » nonlinear saturation amplitude (NSA) to exceed the classical prediction, 0.1lambda. The wider the density transition layer is, the larger the NSA is. The NSA in our NS can reach a half of its perturbation wavelength. Finally, the interface width effects suppress the generation and the growth of the second and the third harmonics. The ability to suppress the harmonics' growth increases with the interface width but decreases with the perturbation wavelength. On the whole, in the WN regime, the interface width effects stabilize the RTI, except for an enhancement of the NSA, which is expected to improve the understanding of the formation mechanism for the astrophysical jets, and for the jetlike long spikes in the high energy density physics.« less

Transitivity vs. intransitivity in decision making process - an example in quantum game theory

NASA Astrophysics Data System (ADS)

Makowski, Marcin

2009-06-01

We compare two different ways of quantum modification in a simple sequential game called Cat's Dilemma in the context of the debate on intransitive and transitive preferences. This kind of analysis can have essential meaning for research on artificial intelligence (some possibilities are discussed). Nature has both transitive and intransitive properties and perhaps quantum models will be more able to capture this dualism than the classical models. We also present an electoral interpretation of the game.

Recent advances in phase shifted time averaging and stroboscopic interferometry

NASA Astrophysics Data System (ADS)

Styk, Adam; Józwik, Michał

2016-08-01

Classical Time Averaging and Stroboscopic Interferometry are widely used for MEMS/MOEMS dynamic behavior investigations. Unfortunately both methods require an extensive measurement and data processing strategies in order to evaluate the information on maximum amplitude at a given load of vibrating object. In this paper the modified strategies of data processing in both techniques are introduced. These modifications allow for fast and reliable calculation of searched value, without additional complication of measurement systems. Through the paper the both approaches are discussed and experimentally verified.

Double C-NOT attack and counterattack on `Three-step semi-quantum secure direct communication protocol'

NASA Astrophysics Data System (ADS)

Gu, Jun; Lin, Po-hua; Hwang, Tzonelih

2018-07-01

Recently, Zou and Qiu (Sci China Phys Mech Astron 57:1696-1702, 2014) proposed a three-step semi-quantum secure direct communication protocol allowing a classical participant who does not have a quantum register to securely send his/her secret message to a quantum participant. However, this study points out that an eavesdropper can use the double C-NOT attack to obtain the secret message. To solve this problem, a modification is proposed.

Authenticated communication from quantum readout of PUFs

NASA Astrophysics Data System (ADS)

Škorić, Boris; Pinkse, Pepijn W. H.; Mosk, Allard P.

2017-08-01

Quantum readout of physical unclonable functions (PUFs) is a recently introduced method for remote authentication of objects. We present an extension of the protocol to enable the authentication of data: A verifier can check if received classical data were sent by the PUF holder. We call this modification QR-d or, in the case of the optical-PUF implementation, QSA-d. We discuss how QSA-d can be operated in a parallel way. We also present a protocol for authenticating quantum states.

Joining the un-joinable: adhesion between low surface energy polymers using tetrapodal ZnO linkers.

PubMed

Jin, Xin; Strueben, Jan; Heepe, Lars; Kovalev, Alexander; Mishra, Yogendra K; Adelung, Rainer; Gorb, Stanislav N; Staubitz, Anne

2012-11-08

Tetrapodal ZnO crystals are used for mechanical interlocking of PTFE and cross-linked PDMS, classically non-adhesive polymers. This novel approach is straightforward and easily applicable and leads to a peel strength that is higher than 200 N m(-1) without chemical modification of the surfaces. The shape of these fillers emerged as a crucial aspect of the interlocking mechanism. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Child-Langmuir flow in a planar diode filled with charged dust impurities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tang Xiaoyan; Institut fuer Theoretische Physik IV, Fakultaet fuer Physik und Astronomie, Ruhr-Universitaet Bochum, D-44870 Bochum; Shukla, Padma Kant

The Child-Langmuir (CL) flow in a planar diode in the presence of stationary charged dust particles is studied. The limiting electron current density and other diode properties, such as the electrostatic potential, the electron flow speed, and the electron number density, are calculated analytically. A comparison of the results with the case without dust impurities reveals that the diode parameters mentioned above decrease with the increase of the dust charge density. Furthermore, it is found that the classical scaling of D{sup -2} (the gap spacing D) for the CL current density remains exactly valid, while the scaling of V{sup 3/2}more » (the applied gap voltage V) can be a good approximation for low applied gap voltage and for low dust charge density.« less

Nonadiabatic Molecular Dynamics and Orthogonality Constrained Density Functional Theory

NASA Astrophysics Data System (ADS)

Shushkov, Philip Georgiev

The exact quantum dynamics of realistic, multidimensional systems remains a formidable computational challenge. In many chemical processes, however, quantum effects such as tunneling, zero-point energy quantization, and nonadiabatic transitions play an important role. Therefore, approximate approaches that improve on the classical mechanical framework are of special practical interest. We propose a novel ring polymer surface hopping method for the calculation of chemical rate constants. The method blends two approaches, namely ring polymer molecular dynamics that accounts for tunneling and zero-point energy quantization, and surface hopping that incorporates nonadiabatic transitions. We test the method against exact quantum mechanical calculations for a one-dimensional, two-state model system. The method reproduces quite accurately the tunneling contribution to the rate and the distribution of reactants between the electronic states for this model system. Semiclassical instanton theory, an approach related to ring polymer molecular dynamics, accounts for tunneling by the use of periodic classical trajectories on the inverted potential energy surface. We study a model of electron transfer in solution, a chemical process where nonadiabatic events are prominent. By representing the tunneling electron with a ring polymer, we derive Marcus theory of electron transfer from semiclassical instanton theory after a careful analysis of the tunneling mode. We demonstrate that semiclassical instanton theory can recover the limit of Fermi's Golden Rule rate in a low-temperature, deep-tunneling regime. Mixed quantum-classical dynamics treats a few important degrees of freedom quantum mechanically, while classical mechanics describes affordably the rest of the system. But the interface of quantum and classical description is a challenging theoretical problem, especially for low-energy chemical processes. We therefore focus on the semiclassical limit of the coupled nuclear-electronic dynamics. We show that the time-dependent Schrodinger equation for the electrons employed in the widely used fewest switches surface hopping method is applicable only in the limit of nearly identical classical trajectories on the different potential energy surfaces. We propose a short-time decoupling algorithm that restricts the use of the Schrodinger equation only to the interaction regions. We test the short-time approximation on three model systems against exact quantum-mechanical calculations. The approximation improves the performance of the surface hopping approach. Nonadiabatic molecular dynamics simulations require the efficient and accurate computation of ground and excited state potential energy surfaces. Unlike the ground state calculations where standard methods exist, the computation of excited state properties is a challenging task. We employ time-independent density functional theory, in which the excited state energy is represented as a functional of the total density. We suggest an adiabatic-like approximation that simplifies the excited state exchange-correlation functional. We also derive a set of minimal conditions to impose exactly the orthogonality of the excited state Kohn-Sham determinant to the ground state determinant. This leads to an efficient, variational algorithm for the self-consistent optimization of the excited state energy. Finally, we assess the quality of the excitation energies obtained by the new method on a set of 28 organic molecules. The new approach provides results of similar accuracy to time-dependent density functional theory.

Accessible methods for the dynamic time-scale decomposition of biochemical systems.

PubMed

Surovtsova, Irina; Simus, Natalia; Lorenz, Thomas; König, Artjom; Sahle, Sven; Kummer, Ursula

2009-11-01

The growing complexity of biochemical models asks for means to rationally dissect the networks into meaningful and rather independent subnetworks. Such foregoing should ensure an understanding of the system without any heuristics employed. Important for the success of such an approach is its accessibility and the clarity of the presentation of the results. In order to achieve this goal, we developed a method which is a modification of the classical approach of time-scale separation. This modified method as well as the more classical approach have been implemented for time-dependent application within the widely used software COPASI. The implementation includes different possibilities for the representation of the results including 3D-visualization. The methods are included in COPASI which is free for academic use and available at www.copasi.org. irina.surovtsova@bioquant.uni-heidelberg.de Supplementary data are available at Bioinformatics online.

Assessment of Rho GTPase signaling during neurite outgrowth.

PubMed

Feltrin, Daniel; Pertz, Olivier

2012-01-01

Rho GTPases are key regulators of the cytoskeleton during the process of neurite outgrowth. Based on overexpression of dominant-positive and negative Rho GTPase constructs, the classic view is that Rac1 and Cdc42 are important for neurite elongation whereas RhoA regulates neurite retraction in response to collapsing agents. However, recent work has suggested a much finer control of spatiotemporal Rho GTPase signaling in this process. Understanding this complexity level necessitates a panel of more sensitive tools than previously used. Here, we discuss a novel assay that enables the biochemical fractionation of the neurite from the soma of differentiating N1E-115 neuronal-like cells. This allows for spatiotemporal characterization of a large number of protein components, interactions, and post-translational modifications using classic biochemical and also proteomics approaches. We also provide protocols for siRNA-mediated knockdown of genes and sensitive assays that allow quantitative analysis of the neurite outgrowth process.

Reinventing the ames test as a quantitative lab that connects classical and molecular genetics.

PubMed

Goodson-Gregg, Nathan; De Stasio, Elizabeth A

2009-01-01

While many institutions use a version of the Ames test in the undergraduate genetics laboratory, students typically are not exposed to techniques or procedures beyond qualitative analysis of phenotypic reversion, thereby seriously limiting the scope of learning. We have extended the Ames test to include both quantitative analysis of reversion frequency and molecular analysis of revertant gene sequences. By giving students a role in designing their quantitative methods and analyses, students practice and apply quantitative skills. To help students connect classical and molecular genetic concepts and techniques, we report here procedures for characterizing the molecular lesions that confer a revertant phenotype. We suggest undertaking reversion of both missense and frameshift mutants to allow a more sophisticated molecular genetic analysis. These modifications and additions broaden the educational content of the traditional Ames test teaching laboratory, while simultaneously enhancing students' skills in experimental design, quantitative analysis, and data interpretation.

Realization of arithmetic addition and subtraction in a quantum system

NASA Astrophysics Data System (ADS)

Um, Mark; Zhang, Junhua; Lv, Dingshun; Lu, Yao; An, Shuoming; Zhang, Jing-Ning; Kim, Kihwan; Kim, M. S.; Nha, Hyunchul

2015-05-01

We report an experimental realization of the conventional arithmetic on a bosonic system, in particular, phonons of a 171Yb+ ion trapped in a harmonic potential. The conventional addition and subtraction are totally different from the quantum operations of creation ↠and annihilation â that have the modification of √{ n } factor due to the symmetric nature of bosons. In our realization, the addition and subtraction do not depend on the number of particles originally in the system and nearly deterministically bring a classical state into a non-classical state. We implement such operations by applying the scheme of transitionless shortcuts to adiabaticity on anti-Jaynes-Cummings transition. This technology enables quantum state engineering and can be applied to many other experimental platforms. This work was supported by the National Basic Research Program of China under Grants No. 2011CBA00300 (No. 2011CBA00301), the National Natural Science Foundation of China 11374178.

Experimental test of nonlocal causality

PubMed Central

Ringbauer, Martin; Giarmatzi, Christina; Chaves, Rafael; Costa, Fabio; White, Andrew G.; Fedrizzi, Alessandro

2016-01-01

Explaining observations in terms of causes and effects is central to empirical science. However, correlations between entangled quantum particles seem to defy such an explanation. This implies that some of the fundamental assumptions of causal explanations have to give way. We consider a relaxation of one of these assumptions, Bell’s local causality, by allowing outcome dependence: a direct causal influence between the outcomes of measurements of remote parties. We use interventional data from a photonic experiment to bound the strength of this causal influence in a two-party Bell scenario, and observational data from a Bell-type inequality test for the considered models. Our results demonstrate the incompatibility of quantum mechanics with a broad class of nonlocal causal models, which includes Bell-local models as a special case. Recovering a classical causal picture of quantum correlations thus requires an even more radical modification of our classical notion of cause and effect. PMID:27532045

A novel word spotting method based on recurrent neural networks.

PubMed

Frinken, Volkmar; Fischer, Andreas; Manmatha, R; Bunke, Horst

2012-02-01

Keyword spotting refers to the process of retrieving all instances of a given keyword from a document. In the present paper, a novel keyword spotting method for handwritten documents is described. It is derived from a neural network-based system for unconstrained handwriting recognition. As such it performs template-free spotting, i.e., it is not necessary for a keyword to appear in the training set. The keyword spotting is done using a modification of the CTC Token Passing algorithm in conjunction with a recurrent neural network. We demonstrate that the proposed systems outperform not only a classical dynamic time warping-based approach but also a modern keyword spotting system, based on hidden Markov models. Furthermore, we analyze the performance of the underlying neural networks when using them in a recognition task followed by keyword spotting on the produced transcription. We point out the advantages of keyword spotting when compared to classic text line recognition.

Small black holes and near-extremal CFTs

DOE PAGES

Benjamin, Nathan; Dyer, Ethan; Fitzpatrick, A. Liam; ...

2016-08-02

Pure theories of AdS 3 quantum gravity are conjectured to be dual to CFTs with sparse spectra of light primary operators. The sparsest possible spectrum consistent with modular invariance includes only black hole states above the vacuum. Witten conjectured the existence of a family of extremal CFTs, which realize this spectrum for all admissible values of the central charge. We consider the quantum corrections to the classical spectrum, and propose a specific modification of Witten’s conjecture which takes into account the existence of “small” black hole states. These have zero classical horizon area, with a calculable entropy attributed solely tomore » loop effects. Lastly, our conjecture passes various consistency checks, especially when generalized to include theories with supersymmetry. In theories with N = 2 supersymmetry, this “near-extremal CFT” proposal precisely evades the no-go results of Gaberdiel et al.« less

Calculating the spontaneous magnetization and defining the Curie temperature using a positive-feedback model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harrison, R. G., E-mail: rgh@doe.carleton.ca

2014-01-21

A positive-feedback mean-field modification of the classical Brillouin magnetization theory provides an explanation of the apparent persistence of the spontaneous magnetization beyond the conventional Curie temperature—the little understood “tail” phenomenon that occurs in many ferromagnetic materials. The classical theory is unable to resolve this apparent anomaly. The modified theory incorporates the temperature-dependent quantum-scale hysteretic and mesoscopic domain-scale anhysteretic magnetization processes and includes the effects of demagnetizing and exchange fields. It is found that the thermal behavior of the reversible and irreversible segments of the hysteresis loops, as predicted by the theory, is a key to the presence or absence ofmore » the “tails.” The theory, which permits arbitrary values of the quantum spin number J, generally provides a quantitative agreement with the thermal variations of both the spontaneous magnetization and the shape of the hysteresis loop.« less

Experimental test of nonlocal causality.

PubMed

Ringbauer, Martin; Giarmatzi, Christina; Chaves, Rafael; Costa, Fabio; White, Andrew G; Fedrizzi, Alessandro

2016-08-01

Explaining observations in terms of causes and effects is central to empirical science. However, correlations between entangled quantum particles seem to defy such an explanation. This implies that some of the fundamental assumptions of causal explanations have to give way. We consider a relaxation of one of these assumptions, Bell's local causality, by allowing outcome dependence: a direct causal influence between the outcomes of measurements of remote parties. We use interventional data from a photonic experiment to bound the strength of this causal influence in a two-party Bell scenario, and observational data from a Bell-type inequality test for the considered models. Our results demonstrate the incompatibility of quantum mechanics with a broad class of nonlocal causal models, which includes Bell-local models as a special case. Recovering a classical causal picture of quantum correlations thus requires an even more radical modification of our classical notion of cause and effect.

Computing the Polarimetric and Photometric Variability of Be Stars

NASA Astrophysics Data System (ADS)

Marr, K. C.; Jones, C. E.; Halonen, R. J.

2018-01-01

We investigate variations in the linear polarization as well as in the V-band and B-band color–magnitudes for classical Be star disks. We present two models: disks with enhanced disk density and disks that are tilted or warped from the stellar equatorial plane. In both cases, we predict variation in observable properties of the system as the disk rotates. We use a non-LTE radiative transfer code BEDISK (Sigut & Jones) in combination with a Monte Carlo routine that includes multiple scattering (Halonen et al.) to model classical Be star systems. We find that a disk with an enhanced density region that is one order of magnitude denser than the disk’s base density shows as much as ∼ 0.2 % variability in the polarization while the polarization position angle varies by ∼ 8^\\circ . The ΔV magnitude for the same system shows variations of up to ∼ 0.4 mag while the Δ(B–V) color varies by at most ∼ 0.01 mag. We find that disks tilted from the equatorial plane at small angles of ∼ 30^\\circ more strongly reflect the values of polarization and color–magnitudes reported in the literature than disks tilted at larger angles. For this model, the linear polarization varies by ∼ 0.3 % , the polarization position angle varies by ∼ 60^\\circ , the ΔV magnitude varies up to 0.35 mag, and the Δ(B–V) color varies by up to 0.1 mag. We find that the enhanced disk density models show ranges of polarization and color–magnitudes that are commensurate with what is reported in the literature for all sizes of the density-enhanced regions. From this, we cannot determine any preference for small or large density-enhanced regions.

Study of homogeneous bubble nucleation in liquid carbon dioxide by a hybrid approach combining molecular dynamics simulation and density gradient theory

NASA Astrophysics Data System (ADS)

Langenbach, K.; Heilig, M.; Horsch, M.; Hasse, H.

2018-03-01

A new method for predicting homogeneous bubble nucleation rates of pure compounds from vapor-liquid equilibrium (VLE) data is presented. It combines molecular dynamics simulation on the one side with density gradient theory using an equation of state (EOS) on the other. The new method is applied here to predict bubble nucleation rates in metastable liquid carbon dioxide (CO2). The molecular model of CO2 is taken from previous work of our group. PC-SAFT is used as an EOS. The consistency between the molecular model and the EOS is achieved by adjusting the PC-SAFT parameters to VLE data obtained from the molecular model. The influence parameter of density gradient theory is fitted to the surface tension of the molecular model. Massively parallel molecular dynamics simulations are performed close to the spinodal to compute bubble nucleation rates. From these simulations, the kinetic prefactor of the hybrid nucleation theory is estimated, whereas the nucleation barrier is calculated from density gradient theory. This enables the extrapolation of molecular simulation data to the whole metastable range including technically relevant densities. The results are tested against available experimental data and found to be in good agreement. The new method does not suffer from typical deficiencies of classical nucleation theory concerning the thermodynamic barrier at the spinodal and the bubble size dependence of surface tension, which is typically neglected in classical nucleation theory. In addition, the density in the center of critical bubbles and their surface tension is determined as a function of their radius. The usual linear Tolman correction to the capillarity approximation is found to be invalid.

Characterizing the plasma of the Rotating Wall Machine

NASA Astrophysics Data System (ADS)

Hannum, David A.

The Rotating Wall Machine (RoWM) is a line-tied linear screw pinch built to study current-driven external kink modes. The plasma column is formed by an array of seven electrostatic washer guns which can also be biased to drive plasma current. The array allows independent control over the electron density ne and current density Jz profiles of the column. Internal measurements of the plasma have been made with singletip Langmuir and magnetic induction ("B-dot") probes for a range of bias currents (Ib = 0, 300, 500 A/gun). Streams from the individual guns are seen to merge at a distance of z ≈ 36 cm from the guns; the exact distance depends on the value of Ib. The density of the column is directly proportional to the Ohmic dissipation power, but the temperature stays at a low, uniform value (Te ≈ 3.5 eV) for each bias level. Electron densities are on the order of ne ˜10 20 m-3. The electron density expands radially (across the Bz guide field) as the plasma moves along the column, though the current density Jz mainly stays parallel to the field lines. The singletip Langmuir probe diagnostic is difficult to analyze for Ib = 500 A/gun plasmas and fails as Ib is raised beyond this level. Spectrographic analysis of the Halpha line indicates that the hydrogen plasmas are nearly fully ionized at each bias level. Azimuthal E x B rotation is axially and radially sheared; rotation slows as the plasma reaches the anode. Perpendicular diffusivity is consistent with the classical value, D⊥ ≈ 5 m2/sec, while parallel resistivity is seen to be twice the classical Spitzer value, 2 x 10-4 O m.

Study of homogeneous bubble nucleation in liquid carbon dioxide by a hybrid approach combining molecular dynamics simulation and density gradient theory.

PubMed

Langenbach, K; Heilig, M; Horsch, M; Hasse, H

2018-03-28

A new method for predicting homogeneous bubble nucleation rates of pure compounds from vapor-liquid equilibrium (VLE) data is presented. It combines molecular dynamics simulation on the one side with density gradient theory using an equation of state (EOS) on the other. The new method is applied here to predict bubble nucleation rates in metastable liquid carbon dioxide (CO 2 ). The molecular model of CO 2 is taken from previous work of our group. PC-SAFT is used as an EOS. The consistency between the molecular model and the EOS is achieved by adjusting the PC-SAFT parameters to VLE data obtained from the molecular model. The influence parameter of density gradient theory is fitted to the surface tension of the molecular model. Massively parallel molecular dynamics simulations are performed close to the spinodal to compute bubble nucleation rates. From these simulations, the kinetic prefactor of the hybrid nucleation theory is estimated, whereas the nucleation barrier is calculated from density gradient theory. This enables the extrapolation of molecular simulation data to the whole metastable range including technically relevant densities. The results are tested against available experimental data and found to be in good agreement. The new method does not suffer from typical deficiencies of classical nucleation theory concerning the thermodynamic barrier at the spinodal and the bubble size dependence of surface tension, which is typically neglected in classical nucleation theory. In addition, the density in the center of critical bubbles and their surface tension is determined as a function of their radius. The usual linear Tolman correction to the capillarity approximation is found to be invalid.

Joint density-functional theory and its application to systems in solution

NASA Astrophysics Data System (ADS)

Petrosyan, Sahak A.

The physics of solvation, the interaction of water with solutes, plays a central role in chemistry and biochemistry, and it is essential for the very existence of life. Despite the central importance of water and the advent of the quantum theory early in the twentieth century, the link between the fundamental laws of physics and the observable properties of water remain poorly understood to this day. The central goal of this thesis is to develop a new formalism and framework to make the study of systems (solutes or surfaces) in contact with liquid water as practical and accurate as standard electronic structure calculations without the need for explicit averaging over large ensembles of configurations of water molecules. The thesis introduces a new form of density functional theory for the ab initio description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of a solute with a classical density-functional theory for the liquid into a single variational principle for the free energy of the combined system. Using the new form of density-functional theory for the ab initio description of electronic systems in contact with a molecular liquid environment, the thesis then presents the first detailed study of the impact of a solvent on the surface chemistry of Cr2O3, the passivating layer of stainless steel alloys. In comparison to a vacuum, we predict that the presence of water has little impact on the adsorption of chloride ions to the oxygen-terminated surface but has a dramatic effect on the binding of hydrogen to that surface. A key ingredient of a successful joint density functional theory is a good approximate functional for describing the solvent. We explore how the simplest examples of the best known class of approximate forms for the classical density functional fail when applied directly to water. The thesis then presents a computationally efficient density-functional theory for water which overcomes this difficulty and gives reasonable agreement with molecular dynamics simulation data for the solvation of hard spheres in water and sufficient agreement with experimental data for hydration of inert gas atoms to justify its use in a joint theory with standard approximate density functionals used in electronic structure calculations. The last study in the thesis combines the previous ideas and presenting an approximate model density functional which includes a description of cavitation effects through a classical density-functional theory; a description of dielectric effects through a non-local polarizability, and a description of the coupling of the solvent to the electrons of the solute through a pseudopotential. Without any empirical fitting of parameters to solvation data, this theory predicts solvation energies at least as well as state-of-the-art quantum-chemical cavity approaches, which do employ such fitting. Although this agreement without adjustable parameters is very encouraging and shows the promise of the joint density-functional approach, the functionals which we develop here are models and do not yet include all of the microscopic physics. The thesis concludes with a description of the directions future work should take to address this weakness.

Induced Angular Momentum

ERIC Educational Resources Information Center

Parker, G. W.

1978-01-01

Discusses, classically and quantum mechanically, the angular momentum induced in the bound motion of an electron by an external magnetic field. Calculates the current density and its magnetic moment, and then uses two methods to solve the first-order perturbation theory equation for the required eigenfunction. (Author/GA)

Associative Processes in Early Olfactory Preference Acquisition

PubMed Central

Sullivan, Regina M.; Wilson, Donald A.; Leon, Michael

2007-01-01

Acquisition of behavioral conditioned responding and learned odor preferences during olfactory classical conditioning in rat pups requires forward or simultaneous pairings of the conditioned stimulus (CS) and the unconditioned stimulus (US). Other temporal relationships between the CS and US do not usually result in learning. The present study examined the influence of this CS-US relationship upon the neural olfactory bulb modifications that are acquired during early classical conditioning. Wistar rat pups were trained from Postnatal Days (PN) 1-18 with either forward (odor overlapping temporally with reinforcing stroking) or backward (stroking followed by odor) CS-US pairings. On PN 19, pups received either a behavioral odor preference test to the odor CS or an injection of 14C 2-DG and exposure to the odor CS, or olfactory bulb single unit responses were recorded in response to exposure to the odor CS. Only pups that received forward presentations of the CS and US exhibited both a preference for the CS and modified olfactory bulb neural responses to the CS. These results, then, suggest that the modified olfactory bulb neural responses acquired during classical conditioning are guided by the same temporal constraints as those which govern the acquisition of behavioral conditioned responses. PMID:17572798

Anomalous resonance in a nanomechanical biosensor

PubMed Central

Gupta, Amit K.; Nair, Pradeep R.; Akin, Demir; Ladisch, Michael R.; Broyles, Steve; Alam, Muhammad A.; Bashir, Rashid

2006-01-01

The decrease in resonant frequency (−Δωr) of a classical cantilever provides a sensitive measure of the mass of entities attached on its surface. This elementary phenomenon has been the basis of a new class of bio-nanomechanical devices as sensing components of integrated microsystems that can perform rapid, sensitive, and selective detection of biological and biochemical entities. Based on classical analysis, there is a widespread perception that smaller sensors are more sensitive (sensitivity ≈ −0.5ωr/mC, where mC is the mass of the cantilever), and this notion has motivated scaling of biosensors to nanoscale dimensions. In this work, we show that the response of a nanomechanical biosensor is far more complex than previously anticipated. Indeed, in contrast to classical microscale sensors, the resonant frequencies of the nanosensor may actually decrease or increase after attachment of protein molecules. We demonstrate theoretically and experimentally that the direction of the frequency change arises from a size-specific modification of diffusion and attachment kinetics of biomolecules on the cantilevers. This work may have broad impact on microscale and nanoscale biosensor design, especially when predicting the characteristics of bio-nanoelectromechanical sensors functionalized with biological capture molecules. PMID:16938886

Loop quantum cosmology of Bianchi IX: effective dynamics

NASA Astrophysics Data System (ADS)

Corichi, Alejandro; Montoya, Edison

2017-03-01

We study solutions to the effective equations for the Bianchi IX class of spacetimes within loop quantum cosmology (LQC). We consider Bianchi IX models whose matter content is a massless scalar field, by numerically solving the loop quantum cosmology effective equations, with and without inverse triad corrections. The solutions are classified using certain geometrically motivated classical observables. We show that both effective theories—with lapse N  =  V and N  =  1—resolve the big bang singularity and reproduce the classical dynamics far from the bounce. Moreover, due to the positive spatial curvature, there is an infinite number of bounces and recollapses. We study the limit of large field momentum and show that both effective theories reproduce the same dynamics, thus recovering general relativity. We implement a procedure to identify amongst the Bianchi IX solutions, those that behave like k  =  0,1 FLRW as well as Bianchi I, II, and VII0 models. The effective solutions exhibit Bianchi I phases with Bianchi II transitions and also Bianchi VII0 phases, which had not been studied before. We comment on the possible implications of these results for a quantum modification to the classical BKL behaviour.

Lung pair phantom

DOEpatents

Olsen, Peter C.; Gordon, N. Ross; Simmons, Kevin L.

1993-01-01

The present invention is a material and method of making the material that exhibits improved radiation attenuation simulation of real lungs, i.e., an "authentic lung tissue" or ALT phantom. Specifically, the ALT phantom is a two-part polyurethane medium density foam mixed with calcium carbonate, potassium carbonate if needed for K-40 background, lanthanum nitrate, acetone, and a nitrate or chloride form of a radionuclide. This formulation is found to closely match chemical composition and linear attenuation of real lungs. The ALT phantom material is made according to established procedures but without adding foaming agents or preparing thixotropic concentrate and with a modification for ensuring uniformity of density of the ALT phantom that is necessary for accurate simulation. The modification is that the polyurethane chemicals are mixed at a low temperature prior to pouring the polyurethane mixture into the mold.

Lung pair phantom

DOEpatents

Olsen, P.C.; Gordon, N.R.; Simmons, K.L.

1993-11-30

The present invention is a material and method of making the material that exhibits improved radiation attenuation simulation of real lungs, i.e., an ``authentic lung tissue`` or ALT phantom. Specifically, the ALT phantom is a two-part polyurethane medium density foam mixed with calcium carbonate, potassium carbonate if needed for K-40 background, lanthanum nitrate, acetone, and a nitrate or chloride form of a radionuclide. This formulation is found to closely match chemical composition and linear attenuation of real lungs. The ALT phantom material is made according to established procedures but without adding foaming agents or preparing thixotropic concentrate and with a modification for ensuring uniformity of density of the ALT phantom that is necessary for accurate simulation. The modification is that the polyurethane chemicals are mixed at a low temperature prior to pouring the polyurethane mixture into the mold.

Classical molecular dynamics simulations for non-equilibrium correlated plasmas

NASA Astrophysics Data System (ADS)

Ferri, S.; Calisti, A.; Talin, B.

2017-03-01

A classical molecular dynamics model was recently extended to simulate neutral multi-component plasmas where various charge states of the same atom and electrons coexist. It is used to investigate the plasma effects on the ion charge and on the ionization potential in dense plasmas. Different simulated statistical properties will show that the concept of isolated particles is lost in such correlated plasmas. The charge equilibration is discussed for a carbon plasma at solid density and investigation on the charge distribution and on the ionization potential depression (IPD) for aluminum plasmas is discussed with reference to existing experiments.

Global classical solvability and stabilization in a two-dimensional chemotaxis-Navier-Stokes system modeling coral fertilization

NASA Astrophysics Data System (ADS)

Espejo, Elio; Winkler, Michael

2018-04-01

The interplay of chemotaxis, convection and reaction terms is studied in the particular framework of a refined model for coral broadcast spawning, consisting of three equations describing the population densities of unfertilized sperms and eggs and the concentration of a chemical released by the latter, coupled to the incompressible Navier-Stokes equations. Under mild assumptions on the initial data, global existence of classical solutions to an associated initial-boundary value problem in bounded planar domains is established. Moreover, all these solutions are shown to approach a spatially homogeneous equilibrium in the large time limit.

The Initial Flow of Classical Gluon Fields in Heavy Ion Collisions

NASA Astrophysics Data System (ADS)

Fries, Rainer J.; Chen, Guangyao

2015-03-01

Using analytic solutions of the Yang-Mills equations we calculate the initial flow of energy of the classical gluon field created in collisions of large nuclei at high energies. We find radial and elliptic flow which follows gradients in the initial energy density, similar to a simple hydrodynamic behavior. In addition we find a rapidity-odd transverse flow field which implies the presence of angular momentum and should lead to directed flow in final particle spectra. We trace those energy flow terms to transverse fields from the non-abelian generalization of Gauss' Law and Ampere's and Faraday's Laws.

THE MOLECULAR GAS DENSITY IN GALAXY CENTERS AND HOW IT CONNECTS TO BULGES

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fisher, David B.; Bolatto, Alberto; Drory, Niv

2013-02-20

In this paper we present gas density, star formation rate (SFR), stellar masses, and bulge-disk decompositions for a sample of 60 galaxies. Our sample is the combined sample of the BIMA SONG, CARMA STING, and PdBI NUGA surveys. We study the effect of using CO-to-H{sub 2} conversion factors that depend on the CO surface brightness, and also that of correcting SFRs for diffuse emission from old stellar populations. We estimate that SFRs in bulges are typically lower by 20% when correcting for diffuse emission. Using the surface brightness dependent conversion factor, we find that over half of the galaxies inmore » our sample have {Sigma}{sub mol} > 100 M {sub Sun} pc{sup -2}. Though our sample is not complete in any sense, our results are enough to rule out the assumption that bulges are uniformly gas-poor systems. We find a trend between gas density of bulges and bulge Sersic index; bulges with lower Sersic index have higher gas density. Those bulges with low Sersic index (pseudobulges) have gas fractions that are similar to that of disks. Conversely, the typical molecular gas fraction in classical bulges is more similar to that of an elliptical galaxy. We also find that there is a strong correlation between bulges with the highest gas surface density and the galaxy being barred. However, we also find that classical bulges with low gas surface density can be barred as well. Our results suggest that understanding the connection between the central surface density of gas in disk galaxies and the presence of bars should also take into account the total gas content of the galaxy. Finally, we show that when using the corrected SFRs and gas densities, the correlation between SFR surface density and gas surface density of bulges is similar to that of disks. This implies that at the scale of the bulges the timescale for converting gas into stars is comparable to those results found in disks.« less

Management of Dyslipidemia in Women in the Post–hormone Therapy Era

PubMed Central

Mosca, Lori

2005-01-01

OBJECTIVE Cardiovascular disease (CVD) is the leading cause of death for women in the United States and is largely preventable. The American Heart Association has recently released evidence-based guidelines for the prevention of CVD in women; these include gender-specific recommendations for the management of dyslipidemia. This article reviews these recommendations and the evidence supporting them. DESIGN This was a qualitative review of a systematic literature search related to lipid guidelines for women and discussion of rationale and evidence for new clinical recommendations. MAIN RESULTS Lifestyle modifications are the cornerstone of lipid management. Substantial evidence from randomized clinical trials supports the use of low-density lipoprotein cholesterol–lowering therapy (primarily statins) in all high-risk women and the use of niacin or fibrates when high-density lipoprotein cholesterol is low or non-high-density lipoprotein cholesterol is elevated. Fewer data are available for women at lower or intermediate risk. CONCLUSIONS Encouragement of lifestyle modification and appropriate use of lipid-altering therapy will have a substantial impact on reducing the burden of cardiovascular disease in women. PMID:15836536

Ultrafast surface modification of Ni3S2 nanosheet arrays with Ni-Mn bimetallic hydroxides for high-performance supercapacitors.

PubMed

Zou, Xu; Sun, Qing; Zhang, Yuxin; Li, Guo-Dong; Liu, Yipu; Wu, Yuanyuan; Yang, Lan; Zou, Xiaoxin

2018-03-14

Amorphous Ni-Mn bimetallic hydroxide film on the three-dimensional nickle foam (NF)-supported conductive Ni 3 S 2 nanosheets (denoted as Ni-Mn-OH@Ni 3 S 2 /NF) is successfully synthesized by an ultrafast process (5 s). The fascinating structural characteristic endows Ni-Mn-OH@Ni 3 S 2 /NF electrodes better electrochemical performance. The specific capacitance of 2233.3 F g -1 at a current density of 15 A g -1 can achieve high current density charge and discharge at 20/30 A g -1 that the corresponding capacitance is 1529.16 and 1350 F g -1 , respectively. As well as good cycling performance after 1000 cycles can maintain 72% at 15 A g -1 . The excellent performance can be attributed to unique surface modification nanostructures and the synergistic effect of the bimetallic hydroxide film. The impressive results provide new opportunity to produce advanced electrode materials by simple and green route and this material is expected to apply in high energy density storage systems.

F region above Kauai - Measurement, model, modification

NASA Technical Reports Server (NTRS)

Johnson, C. Y.; Sjolander, G. W.; Oran, E. S.; Young, T. R.; Bernhardt, P. A.; Da Rosa, A. V.

1980-01-01

Results of the Lagopedo II experiment conducted from Kauai, Hawaii to investigate the ionospheric modification that occurs when rocket combustion products are introduced into the O(+)-rich F region are presented. The experiment involved the detonation of a chemical explosion in the F2 peak accompanied by rocket-borne measurements of ion composition and electron content in the vicinity of the explosion. The experimental data is found to be in good agreement with the predictions of a model of the nighttime ion densities in the midlatitude laminar ionosphere, with the exception of N2(+) densities before the explosion. H2O(+) and H3O(+) currents produced by considerable H2O outgassing from the rocket are used to determine a H3O(+)/H2O(+) dissociative recombination rate averaging 1.6 to 1.08, depending on model assumptions. At the time of the explosion, an ionic void 1 km in radius is observed, the boundary of which is characterized by a steep gradient in ionic densities. Evidence of variations in the concentrations of ambient ion species, new reactant species and ionic depletion by sweeping is also obtained.

Polymerization Behavior and Polymer Properties of Eosin-Mediated Surface Modification Reactions.

PubMed

Avens, Heather J; Randle, Thomas James; Bowman, Christopher N

2008-10-17

Surface modification by surface-mediated polymerization necessitates control of the grafted polymer film thicknesses to achieve the desired property changes. Here, a microarray format is used to assess a range of reaction conditions and formulations rapidly in regards to the film thicknesses achieved and the polymerization behavior. Monomer formulations initiated by eosin conjugates with varying concentrations of poly(ethylene glycol) diacrylate (PEGDA), N-methyldiethanolamine (MDEA), and 1-vinyl-2-pyrrolidone (VP) were evaluated. Acrylamide with MDEA or ascorbic acid as a coinitiator was also investigated. The best formulation was found to be 40 wt% acrylamide with MDEA which yielded four to eight fold thicker films (maximum polymer thickness increased from 180 nm to 1420 nm) and generated visible films from 5-fold lower eosin surface densities (2.8 vs. 14 eosins/µm(2)) compared to a corresponding PEGDA formulation. Using a microarray format to assess multiple initiator surface densities enabled facile identification of a monomer formulation that yields the desired polymer properties and polymerization behavior across the requisite range of initiator surface densities.

Polymerization Behavior and Polymer Properties of Eosin-Mediated Surface Modification Reactions

PubMed Central

Avens, Heather J.; Randle, Thomas James; Bowman, Christopher N.

2008-01-01

Surface modification by surface-mediated polymerization necessitates control of the grafted polymer film thicknesses to achieve the desired property changes. Here, a microarray format is used to assess a range of reaction conditions and formulations rapidly in regards to the film thicknesses achieved and the polymerization behavior. Monomer formulations initiated by eosin conjugates with varying concentrations of poly(ethylene glycol) diacrylate (PEGDA), N-methyldiethanolamine (MDEA), and 1-vinyl-2-pyrrolidone (VP) were evaluated. Acrylamide with MDEA or ascorbic acid as a coinitiator was also investigated. The best formulation was found to be 40 wt% acrylamide with MDEA which yielded four to eight fold thicker films (maximum polymer thickness increased from 180 nm to 1420 nm) and generated visible films from 5-fold lower eosin surface densities (2.8 vs. 14 eosins/µm2) compared to a corresponding PEGDA formulation. Using a microarray format to assess multiple initiator surface densities enabled facile identification of a monomer formulation that yields the desired polymer properties and polymerization behavior across the requisite range of initiator surface densities. PMID:19838291

Density functional studies of the defect-induced electronic structure modifications in bilayer boronitrene

NASA Astrophysics Data System (ADS)

Ukpong, A. M.; Chetty, N.

2012-05-01

The van der Waals interaction-corrected density functional theory is used in this study to investigate the formation, energetic stability, and inter-layer cohesion in bilayer hexagonal boronitrene. The effect of inter-layer separation on the electronic structure is systematically investigated. The formation and energetic stability of intrinsic defects are also investigated at the equilibrium inter-layer separation. It is found that nonstoichiometric defects, and their complexes, that induce excess nitrogen or excess boron, in each case, are relatively more stable in the atmosphere that corresponds to the excess atomic species. The modifications of the electronic structure due to formation of complexes are also investigated. It is shown that van der Waals density functional theory gives an improved description of the cohesive properties but not the electronic structure in bilayer boronitrene compared to other functionals. We identify energetically favourable topological defects that retain the energy gap in the electronic structure, and discuss their implications for band gap engineering in low-n layer boronitrene insulators. The relative strengths and weaknesses of the functionals in predicting the properties of bilayer boronitrene are also discussed.

Principles of Quantum Mechanics

NASA Astrophysics Data System (ADS)

Landé, Alfred

2013-10-01

Preface; Introduction: 1. Observation and interpretation; 2. Difficulties of the classical theories; 3. The purpose of quantum theory; Part I. Elementary Theory of Observation (Principle of Complementarity): 4. Refraction in inhomogeneous media (force fields); 5. Scattering of charged rays; 6. Refraction and reflection at a plane; 7. Absolute values of momentum and wave length; 8. Double ray of matter diffracting light waves; 9. Double ray of matter diffracting photons; 10. Microscopic observation of ρ (x) and σ (p); 11. Complementarity; 12. Mathematical relation between ρ (x) and σ (p) for free particles; 13. General relation between ρ (q) and σ (p); 14. Crystals; 15. Transition density and transition probability; 16. Resultant values of physical functions; matrix elements; 17. Pulsating density; 18. General relation between ρ (t) and σ (є); 19. Transition density; matrix elements; Part II. The Principle of Uncertainty: 20. Optical observation of density in matter packets; 21. Distribution of momenta in matter packets; 22. Mathematical relation between ρ and σ; 23. Causality; 24. Uncertainty; 25. Uncertainty due to optical observation; 26. Dissipation of matter packets; rays in Wilson Chamber; 27. Density maximum in time; 28. Uncertainty of energy and time; 29. Compton effect; 30. Bothe-Geiger and Compton-Simon experiments; 31. Doppler effect; Raman effect; 32. Elementary bundles of rays; 33. Jeans' number of degrees of freedom; 34. Uncertainty of electromagnetic field components; Part III. The Principle of Interference and Schrödinger's equation: 35. Physical functions; 36. Interference of probabilities for p and q; 37. General interference of probabilities; 38. Differential equations for Ψp (q) and Xq (p); 39. Differential equation for фβ (q); 40. The general probability amplitude Φβ' (Q); 41. Point transformations; 42. General theorem of interference; 43. Conjugate variables; 44. Schrödinger's equation for conservative systems; 45. Schrödinger's equation for non-conservative systems; 46. Pertubation theory; 47. Orthogonality, normalization and Hermitian conjugacy; 48. General matrix elements; Part IV. The Principle of Correspondence: 49. Contact transformations in classical mechanics; 50. Point transformations; 51. Contact transformations in quantum mechanics; 52. Constants of motion and angular co-ordinates; 53. Periodic orbits; 54. De Broglie and Schrödinger function; correspondence to classical mechanics; 55. Packets of probability; 56. Correspondence to hydrodynamics; 57. Motion and scattering of wave packets; 58. Formal correspondence between classical and quantum mechanics; Part V. Mathematical Appendix: Principle of Invariance: 59. The general theorem of transformation; 60. Operator calculus; 61. Exchange relations; three criteria for conjugacy; 62. First method of canonical transformation; 63. Second method of canonical transformation; 64. Proof of the transformation theorem; 65. Invariance of the matrix elements against unitary transformations; 66. Matrix mechanics; Index of literature; Index of names and subjects.

Thermospheric neutral density estimates from heater-induced ion up-flow at EISCAT

NASA Astrophysics Data System (ADS)

Kosch, Michael; Ogawa, Yasunobu; Yamazaki, Yosuke; Vickers, Hannah; Blagoveshchenskaya, Nataly

We exploit a recently-developed technique to estimate the upper thermospheric neutral density using measurements of ionospheric plasma parameters made by the EISCAT UHF radar during ionospheric modification experiments. Heating the electrons changes the balance between upward plasma pressure gradient and downward gravity, resulting in ion up-flow up to ~200 m/s. This field-aligned flow is retarded by collisions, which is directly related to the neutral density. Whilst the ion up-flow is consistent with the plasma pressure gradient, the estimated thermospheric neutral density depends on the assumed composition, which varies with altitude. Results in the topside ionosphere are presented.

Quantum Monte Carlo Studies of Interaction-Induced Localization in Quantum Dots and Wires

NASA Astrophysics Data System (ADS)

Devrim Güçlü, A.

2009-03-01

We investigate interaction-induced localization of electrons in both quantum dots and inhomogeneous quantum wires using variational and diffusion quantum Monte Carlo methods. Quantum dots and wires are highly tunable systems that enable the study of the physics of strongly correlated electrons. With decreasing electronic density, interactions become stronger and electrons are expected to localize at their classical positions, as in Wigner crystallization in an infinite 2D system. (1) Dots: We show that the addition energy shows a clear progression from features associated with shell structure to those caused by commensurability of a Wigner crystal. This cross-over is, then, a signature of localization; it occurs near rs˜20. For higher values of rs, the configuration symmetry of the quantum dot becomes fully consistent with the classical ground state. (2) Wires: We study an inhomogeneous quasi-one-dimensional system -- a wire with two regions, one at low density and the other high. We find that strong localization occurs in the low density quantum point contact region as the gate potential is increased. The nature of the transition from high to low density depends on the density gradient -- if it is steep, a barrier develops between the two regions, causing Coulomb blockade effects. We find no evidence for ferromagnetic spin polarization for the range of parameters studied. The picture emerging here is in good agreement with the experimental measurements of tunneling between two wires. Collaborators: C. J. Umrigar (Cornell), Hong Jiang (Fritz Haber Institut), Amit Ghosal (IISER Calcutta), and H. U. Baranger (Duke).

Quantum Clique Gossiping.

PubMed

Li, Bo; Li, Shuang; Wu, Junfeng; Qi, Hongsheng

2018-02-09

This paper establishes a framework of quantum clique gossiping by introducing local clique operations to networks of interconnected qubits. Cliques are local structures in complex networks being complete subgraphs, which can be used to accelerate classical gossip algorithms. Based on cyclic permutations, clique gossiping leads to collective multi-party qubit interactions. We show that at reduced states, these cliques have the same acceleration effects as their roles in accelerating classical gossip algorithms. For randomized selection of cliques, such improved rate of convergence is precisely characterized. On the other hand, the rate of convergence at the coherent states of the overall quantum network is proven to be decided by the spectrum of a mean-square error evolution matrix. Remarkably, the use of larger quantum cliques does not necessarily increase the speed of the network density aggregation, suggesting quantum network dynamics is not entirely decided by its classical topology.

Multifunctional bioactive glass and glass-ceramic biomaterials with antibacterial properties for repair and regeneration of bone tissue.

PubMed

Fernandes, João S; Gentile, Piergiorgio; Pires, Ricardo A; Reis, Rui L; Hatton, Paul V

2017-09-01

Bioactive glasses (BGs) and related glass-ceramic biomaterials have been used in bone tissue repair for over 30years. Previous work in this field was comprehensively reviewed including by their inventor Larry Hench, and the key features and properties of BGs are well understood. More recently, attention has focused on their modification to further enhance the osteogenic behaviour, or further compositional changes that may introduce additional properties, such as antimicrobial activity. Evidence is emerging that BGs and related glass-ceramics may be modified in such a way as to simultaneously introduce more than one desirable property. The aim of this review is therefore to consider the evidence that these more recent inorganic modifications to glass and glass-ceramic biomaterials are effective, and whether or not these new compositions represent sufficiently versatile systems to underpin the development of a new generation of truly multifunctional biomaterials to address pressing clinical needs in orthopaedic and dental surgery. Indeed, a number of classical glass compositions exhibited antimicrobial activity, however the structural design and the addition of specific ions, i.e. Ag + , Cu + , and Sr 2+ , are able to impart a multifunctional character to these systems, through the combination of, for example, bioactivity with bactericidal activity. In this review we demonstrate the multifunctional potential of bioactive glasses and related glass-ceramics as biomaterials for orthopaedic and craniofacial/dental applications. Therefore, it considers the evidence that the more recent inorganic modifications to glass and glass-ceramic biomaterials are able to impart antimicrobial properties alongside the more classical bone bonding and osteoconduction. These properties are attracting a special attention nowadays that bacterial infections are an increasing challenge in orthopaedics. We also focus the manuscript on the versatility of these systems as a basis to underpin the development of a new generation of truly multifunctional biomaterials to address pressing clinical needs in orthopaedic, craniofacial and dental surgery. Copyright © 2017 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

PAM multiplicity marks genomic target sites as inhibitory to CRISPR-Cas9 editing.

PubMed

Malina, Abba; Cameron, Christopher J F; Robert, Francis; Blanchette, Mathieu; Dostie, Josée; Pelletier, Jerry

2015-12-08

In CRISPR-Cas9 genome editing, the underlying principles for selecting guide RNA (gRNA) sequences that would ensure for efficient target site modification remain poorly understood. Here we show that target sites harbouring multiple protospacer adjacent motifs (PAMs) are refractory to Cas9-mediated repair in situ. Thus we refine which substrates should be avoided in gRNA design, implicating PAM density as a novel sequence-specific feature that inhibits in vivo Cas9-driven DNA modification.

PAM multiplicity marks genomic target sites as inhibitory to CRISPR-Cas9 editing

PubMed Central

Malina, Abba; Cameron, Christopher J. F.; Robert, Francis; Blanchette, Mathieu; Dostie, Josée; Pelletier, Jerry

2015-01-01

In CRISPR-Cas9 genome editing, the underlying principles for selecting guide RNA (gRNA) sequences that would ensure for efficient target site modification remain poorly understood. Here we show that target sites harbouring multiple protospacer adjacent motifs (PAMs) are refractory to Cas9-mediated repair in situ. Thus we refine which substrates should be avoided in gRNA design, implicating PAM density as a novel sequence-specific feature that inhibits in vivo Cas9-driven DNA modification. PMID:26644285

Quantum electronic stress: density-functional-theory formulation and physical manifestation.

PubMed

Hu, Hao; Liu, Miao; Wang, Z F; Zhu, Junyi; Wu, Dangxin; Ding, Hepeng; Liu, Zheng; Liu, Feng

2012-08-03

The concept of quantum electronic stress (QES) is introduced and formulated within density functional theory to elucidate extrinsic electronic effects on the stress state of solids and thin films in the absence of lattice strain. A formal expression of QES (σ(QE)) is derived in relation to deformation potential of electronic states (Ξ) and variation of electron density (Δn), σ(QE) = ΞΔn as a quantum analog of classical Hooke's law. Two distinct QES manifestations are demonstrated quantitatively by density functional theory calculations: (1) in the form of bulk stress induced by charge carriers and (2) in the form of surface stress induced by quantum confinement. Implications of QES in some physical phenomena are discussed to underlie its importance.

Stationary self-focusing of intense laser beam in cold quantum plasma using ramp density profile

DOE Office of Scientific and Technical Information (OSTI.GOV)

Habibi, M.; Ghamari, F.

2012-10-15

By using a transient density profile, we have demonstrated stationary self-focusing of an electromagnetic Gaussian beam in cold quantum plasma. The paper is devoted to the prospects of using upward increasing ramp density profile of an inhomogeneous nonlinear medium with quantum effects in self-focusing mechanism of high intense laser beam. We have found that the upward ramp density profile in addition to quantum effects causes much higher oscillation and better focusing of laser beam in cold quantum plasma in comparison to that in the classical relativistic case. Our computational results reveal the importance and influence of formation of electron densitymore » profiles in enhancing laser self-focusing.« less

THE FIRST FERMI IN A HIGH ENERGY NUCLEAR COLLISION.

DOE Office of Scientific and Technical Information (OSTI.GOV)

KRASNITZ,A.

1999-08-09

At very high energies, weak coupling, non-perturbative methods can be used to study classical gluon production in nuclear collisions. One observes in numerical simulations that after an initial formation time, the produced partons are on shell, and their subsequent evolution can be studied using transport theory. At the initial formation time, a simple non-perturbative relation exists between the energy and number densities of the produced partons, and a scale determined by the saturated parton density in the nucleus.

Computing thermal Wigner densities with the phase integration method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Beutier, J.; Borgis, D.; Vuilleumier, R.

2014-08-28

We discuss how the Phase Integration Method (PIM), recently developed to compute symmetrized time correlation functions [M. Monteferrante, S. Bonella, and G. Ciccotti, Mol. Phys. 109, 3015 (2011)], can be adapted to sampling/generating the thermal Wigner density, a key ingredient, for example, in many approximate schemes for simulating quantum time dependent properties. PIM combines a path integral representation of the density with a cumulant expansion to represent the Wigner function in a form calculable via existing Monte Carlo algorithms for sampling noisy probability densities. The method is able to capture highly non-classical effects such as correlation among the momenta andmore » coordinates parts of the density, or correlations among the momenta themselves. By using alternatives to cumulants, it can also indicate the presence of negative parts of the Wigner density. Both properties are demonstrated by comparing PIM results to those of reference quantum calculations on a set of model problems.« less

Electron dynamics inside a vacuum tube diode through linear differential equations

NASA Astrophysics Data System (ADS)

González, Gabriel; Orozco, Fco. Javier González; Orozco

2014-04-01

In this paper we analyze the motion of charged particles in a vacuum tube diode by solving linear differential equations. Our analysis is based on expressing the volume charge density as a function of the current density and coordinates only, i.e. ρ=ρ(J,z), while in the usual scheme the volume charge density is expressed as a function of the current density and electrostatic potential, i.e. ρ=ρ(J,V). We show that, in the case of slow varying charge density, the space-charge-limited current is reduced up to 50%. Our approach gives the well-known behavior of the classical current density proportional to the three-halves power of the bias potential and inversely proportional to the square of the gap distance between electrodes, and does not require the solution of the nonlinear differential equation normally associated with the Child-Langmuir formulation.

Computing thermal Wigner densities with the phase integration method.

PubMed

Beutier, J; Borgis, D; Vuilleumier, R; Bonella, S

2014-08-28

We discuss how the Phase Integration Method (PIM), recently developed to compute symmetrized time correlation functions [M. Monteferrante, S. Bonella, and G. Ciccotti, Mol. Phys. 109, 3015 (2011)], can be adapted to sampling/generating the thermal Wigner density, a key ingredient, for example, in many approximate schemes for simulating quantum time dependent properties. PIM combines a path integral representation of the density with a cumulant expansion to represent the Wigner function in a form calculable via existing Monte Carlo algorithms for sampling noisy probability densities. The method is able to capture highly non-classical effects such as correlation among the momenta and coordinates parts of the density, or correlations among the momenta themselves. By using alternatives to cumulants, it can also indicate the presence of negative parts of the Wigner density. Both properties are demonstrated by comparing PIM results to those of reference quantum calculations on a set of model problems.

Comparison of SOM point densities based on different criteria.

PubMed

Kohonen, T

1999-11-15

Point densities of model (codebook) vectors in self-organizing maps (SOMs) are evaluated in this article. For a few one-dimensional SOMs with finite grid lengths and a given probability density function of the input, the numerically exact point densities have been computed. The point density derived from the SOM algorithm turned out to be different from that minimizing the SOM distortion measure, showing that the model vectors produced by the basic SOM algorithm in general do not exactly coincide with the optimum of the distortion measure. A new computing technique based on the calculus of variations has been introduced. It was applied to the computation of point densities derived from the distortion measure for both the classical vector quantization and the SOM with general but equal dimensionality of the input vectors and the grid, respectively. The power laws in the continuum limit obtained in these cases were found to be identical.

Structure of the plasmapause from ISEE 1 low-energy ion and plasma wave observations

NASA Technical Reports Server (NTRS)

Nagai, T.; Horwitz, J. L.; Anderson, R. R.; Chappell, C. R.

1985-01-01

Low-energy ion pitch angle distributions are compared with plasma density profiles in the near-earth magnetosphere using ISEE 1 observations. The classical plasmapause determined by the sharp density gradient is not always observed in the dayside region, whereas there almost always exists the ion pitch angle distribution transition from cold, isotropic to warm, bidirectional, field-aligned distributions. In the nightside region the plasmapause density gradient is typically found, and it normally coincides with the ion pitch angle distribution transition. The sunward motion of the plasma is found in the outer part of the 'plasmaspheric' plasma in the dusk bulge region.

Theory of short-scale field-aligned density striations due to ionospheric heating

NASA Technical Reports Server (NTRS)

Lee, M.-C.; Fejer, J. A.

1978-01-01

The theoretical saturation spectrum of parametrically excited Langmuir waves in a locally uniform ionosphere is shown by the present calculations to produce, by ohmic dissipation, short-scale field-aligned density striations. The spectrum of the calculated striations is not inconsistent with observations of field-aligned scatter of VHF and UHF waves in ionospheric modification experiments if local increases of the pump field due to focusing are invoked.

Design of Supercapacitor Electrodes Using Molecular Dynamics Simulations

NASA Astrophysics Data System (ADS)

Bo, Zheng; Li, Changwen; Yang, Huachao; Ostrikov, Kostya; Yan, Jianhua; Cen, Kefa

2018-06-01

Electric double-layer capacitors (EDLCs) are advanced electrochemical devices for energy storage and have attracted strong interest due to their outstanding properties. Rational optimization of electrode-electrolyte interactions is of vital importance to enhance device performance for practical applications. Molecular dynamics (MD) simulations could provide theoretical guidelines for the optimal design of electrodes and the improvement of capacitive performances, e.g., energy density and power density. Here we discuss recent MD simulation studies on energy storage performance of electrode materials containing porous to nanostructures. The energy storage properties are related to the electrode structures, including electrode geometry and electrode modifications. Altering electrode geometry, i.e., pore size and surface topography, can influence EDL capacitance. We critically examine different types of electrode modifications, such as altering the arrangement of carbon atoms, doping heteroatoms and defects, which can change the quantum capacitance. The enhancement of power density can be achieved by the intensified ion dynamics and shortened ion pathway. Rational control of the electrode morphology helps improve the ion dynamics by decreasing the ion diffusion pathway. Tuning the surface properties (e.g., the affinity between the electrode and the ions) can affect the ion-packing phenomena. Our critical analysis helps enhance the energy and power densities of EDLCs by modulating the corresponding electrode structures and surface properties.[Figure not available: see fulltext.

Fast wave experiments in LAPD: RF sheaths, convective cells and density modifications

NASA Astrophysics Data System (ADS)

Carter, T. A.; van Compernolle, B.; Martin, M.; Gekelman, W.; Pribyl, P.; van Eester, D.; Crombe, K.; Perkins, R.; Lau, C.; Martin, E.; Caughman, J.; Tripathi, S. K. P.; Vincena, S.

2017-10-01

An overview is presented of recent work on ICRF physics at the Large Plasma Device (LAPD) at UCLA. The LAPD has typical plasma parameters ne 1012 -1013 cm-3, Te 1 - 10 eV and B 1000 G. A new high-power ( 150 kW) RF system and fast wave antenna have been developed for LAPD. The source runs at a frequency of 2.4 MHz, corresponding to 1 - 7fci , depending on plasma parameters. Evidence of rectified RF sheaths is seen in large increases ( 10Te) in the plasma potential on field lines connected to the antenna. The rectified potential scales linearly with antenna current. The rectified RF sheaths set up convective cells of local E × B flows, measured indirectly by potential measurements, and measured directly with Mach probes. At high antenna powers substantial modifications of the density profile were observed. The plasma density profile initially exhibits transient low frequency oscillations (10 kHz). The amplitude of the fast wave fields in the core plasma is modulated at the same low frequency, suggesting fast wave coupling is affected by the density rearrangement. Work performed at the Basic Plasma Science Facility, supported jointly by the National Science Foundation and the Department of Energy.

Recent structural and mechanistic insights into post-translational enzymatic glycosylation.

PubMed

Hurtado-Guerrero, Ramon; Davies, Gideon J

2012-12-01

Enzymatic glycosylation of proteins, a post-transitional modification of great significance, is carried out by diverse glycosyltransferases (GTs) that harness activated sugar donors, typically nucleotide or lipid-phosphate linked species. Recent work has seen a major increase in the study of the 3D structure and reaction mechanism of these enzymes. Key advances include the dissection of the classical O-glycosylating and N-glycosylating apparatus, revealing unusual folds and hitherto unconsidered chemical mechanisms for acceptor activation. There has been considerable success in the application of kinetic isotope effects and quantum simulations to address the controversial issue of the reaction mechanism of retaining GTs. New roles for old modifications, exemplified by potential epigenetic roles for glycosylation, have been discovered and there has also been a plethora of studies into important mammalian glycosylations that play key roles in cellular biology, opening up new targets for chemical intervention approaches. Copyright © 2012 Elsevier Ltd. All rights reserved.

The ERL-based Design of Electron-Hadron Collider eRHIC

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ptitsyn, Vadim

2016-06-01

Recent developments of the ERL-based design of future high-luminosity electron-hadron collider eRHIC focused on balancing technological risks present in the design versus the design cost. As a result a lower risk design has been adopted at moderate cost increase. The modifications include a change of the main linac RF frequency, reduced number of SRF cavity types and modified electron spin transport using a spin rotator. A luminosity-staged approach is being explored with a Nominal design (more » $$L \\sim 10^{33} {\\rm cm}^2 {\\rm s}^{-1}$$) that employs reduced electron current and could possibly be based on classical electron cooling, and then with the Ultimate design ($$L \\gt 10^{34} {\\rm cm}^{-2} {\\rm s}^{-1}$$) that uses higher electron current and an innovative cooling technique (CeC). The paper describes the recent design modifications, and presents the full status of the eRHIC ERL-based design.« less

Atom-Economical Dimerization Strategy by the Rhodium-Catalyzed Addition of Carboxylic Acids to Allenes: Protecting-Group-Free Synthesis of Clavosolide A and Late-Stage Modification.

PubMed

Haydl, Alexander M; Breit, Bernhard

2015-12-14

Natural products of polyketide origin with a high level of symmetry, in particular C2 -symmetric diolides as a special macrolactone-based product class, often possess a broad spectrum of biological activity. An efficient route to this important structural motif was developed as part of a concise and highly convergent synthesis of clavosolide A. This strategy features an atom-economic "head-to-tail" dimerization by the stereoselective rhodium-catalyzed addition of carboxylic acids to terminal allenes with the simultaneous construction of two new stereocenters. The excellent efficiency and selectivity with which the C2 -symmetric core structures were obtained are remarkable considering the outcome under classical dimerization conditions. Furthermore, this approach facilitates late-stage modification and provides ready access to potential new lead structures. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A quantum probability perspective on borderline vagueness.

PubMed

Blutner, Reinhard; Pothos, Emmanuel M; Bruza, Peter

2013-10-01

The term "vagueness" describes a property of natural concepts, which normally have fuzzy boundaries, admit borderline cases, and are susceptible to Zeno's sorites paradox. We will discuss the psychology of vagueness, especially experiments investigating the judgment of borderline cases and contradictions. In the theoretical part, we will propose a probabilistic model that describes the quantitative characteristics of the experimental finding and extends Alxatib's and Pelletier's () theoretical analysis. The model is based on a Hopfield network for predicting truth values. Powerful as this classical perspective is, we show that it falls short of providing an adequate coverage of the relevant empirical results. In the final part, we will argue that a substantial modification of the analysis put forward by Alxatib and Pelletier and its probabilistic pendant is needed. The proposed modification replaces the standard notion of probabilities by quantum probabilities. The crucial phenomenon of borderline contradictions can be explained then as a quantum interference phenomenon. © 2013 Cognitive Science Society, Inc.

Finite Element Analysis of Magnetoelastic Plate Problems.

DTIC Science & Technology

1981-08-01

deformation and in the incremental large deformation analysis, respectively. The classical Kirchhoff assumption of the undeformable normal to the midsurface is...current density , is constant across the thickness of the plate and is parallel to the midsurface of the plate; (2) the normal component of the

Finite-size effects in simulations of electrolyte solutions under periodic boundary conditions

NASA Astrophysics Data System (ADS)

Thompson, Jeffrey; Sanchez, Isaac

The equilibrium properties of charged systems with periodic boundary conditions may exhibit pronounced system-size dependence due to the long range of the Coulomb force. As shown by others, the leading-order finite-size correction to the Coulomb energy of a charged fluid confined to a periodic box of volume V may be derived from sum rules satisfied by the charge-charge correlations in the thermodynamic limit V -> ∞ . In classical systems, the relevant sum rule is the Stillinger-Lovett second-moment (or perfect screening) condition. This constraint implies that for large V, periodicity induces a negative bias of -kB T(2 V) - 1 in the total Coulomb energy density of a homogeneous classical charged fluid of given density and temperature. We present a careful study of the impact of such finite-size effects on the calculation of solute chemical potentials from explicit-solvent molecular simulations of aqueous electrolyte solutions. National Science Foundation Graduate Research Fellowship Program, Grant No. DGE-1610403.

Modeling light-induced charge transfer dynamics across a metal-molecule-metal junction: Bridging classical electrodynamics and quantum dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hu, Zixuan; Ratner, Mark A.; Seideman, Tamar, E-mail: t-seideman@northwestern.edu

2014-12-14

We develop a numerical approach for simulating light-induced charge transport dynamics across a metal-molecule-metal conductance junction. The finite-difference time-domain method is used to simulate the plasmonic response of the metal structures. The Huygens subgridding technique, as adapted to Lorentz media, is used to bridge the vastly disparate length scales of the plasmonic metal electrodes and the molecular system, maintaining accuracy. The charge and current densities calculated with classical electrodynamics are transformed to an electronic wavefunction, which is then propagated through the molecular linker via the Heisenberg equations of motion. We focus mainly on development of the theory and exemplify ourmore » approach by a numerical illustration of a simple system consisting of two silver cylinders bridged by a three-site molecular linker. The electronic subsystem exhibits fascinating light driven dynamics, wherein the charge density oscillates at the driving optical frequency, exhibiting also the natural system timescales, and a resonance phenomenon leads to strong conductance enhancement.« less

Density functional theory study of β-hairpins in antiparallel β-sheets, a new classification based upon H-bond topology.

PubMed

Roy, Dipankar; Pohl, Gabor; Ali-Torres, Jorge; Marianski, Mateusz; Dannenberg, J J

2012-07-10

We present a new classification of β-turns specific to antiparallel β-sheets based upon the topology of H-bond formation. This classification results from ONIOM calculations using B3LYP/D95** density functional theory and AM1 semiempirical calculations as the high and low levels, respectively. We chose acetyl(Ala)(6)NH(2) as a model system as it is the simplest all-alanine system that can form all the H-bonds required for a β-turn in a sheet. Of the 10 different conformations we have found, the most stable structures have C(7) cyclic H-bonds in place of the C(10) interactions specified in the classic definition. Also, the chiralities specified for residues i + 1 and i + 2 in the classic definition disappear when the structures are optimized using our techniques, as the energetic differences among the four diastereomers of each structure are not substantial for 8 of the 10 conformations.

Elusive active galactic nuclei

NASA Astrophysics Data System (ADS)

Maiolino, R.; Comastri, A.; Gilli, R.; Nagar, N. M.; Bianchi, S.; Böker, T.; Colbert, E.; Krabbe, A.; Marconi, A.; Matt, G.; Salvati, M.

2003-10-01

A fraction of active galactic nuclei do not show the classical Seyfert-type signatures in their optical spectra, i.e. they are optically `elusive'. X-ray observations are an optimal tool to identify this class of objects. We combine new Chandra observations with archival X-ray data in order to obtain a first estimate of the fraction of elusive active galactic nuclei (AGN) in local galaxies and to constrain their nature. Our results suggest that elusive AGN have a local density comparable to or even higher than optically classified Seyfert nuclei. Most elusive AGN are heavily absorbed in the X-rays, with gas column densities exceeding 1024 cm-2, suggesting that their peculiar nature is associated with obscuration. It is likely that in elusive AGN the nuclear UV source is completely embedded and the ionizing photons cannot escape, which prevents the formation of a classical narrow-line region. Elusive AGN may contribute significantly to the 30-keV bump of the X-ray background.

Sn nanothreads in GaAs: experiment and simulation

NASA Astrophysics Data System (ADS)

Semenikhin, I.; Vyurkov, V.; Bugaev, A.; Khabibullin, R.; Ponomarev, D.; Yachmenev, A.; Maltsev, P.; Ryzhii, M.; Otsuji, T.; Ryzhii, V.

2016-12-01

The gated GaAs structures like the field-effect transistor with the array of the Sn nanothreads was fabricated via delta-doping of vicinal GaAs surface by Sn atoms with a subsequent regrowth. That results in the formation of the chains of Sn atoms at the terrace edges. Two device models were developed. The quantum model accounts for the quantization of the electron energy spectrum in the self-consistent two-dimensional electric potential, herewith the electron density distribution in nanothread arrays for different gate voltages is calculated. The classical model ignores the quantization and electrons are distributed in space according to 3D density of states and Fermi-Dirac statistics. It turned out that qualitatively both models demonstrate similar behavior, nevertheless, the classical one is in better quantitative agreement with experimental data. Plausibly, the quantization could be ignored because Sn atoms are randomly placed along the thread axis. The terahertz hot-electron bolometers (HEBs) could be based on the structure under consideration.

Modeling micelle formation and interfacial properties with iSAFT classical density functional theory

NASA Astrophysics Data System (ADS)

Wang, Le; Haghmoradi, Amin; Liu, Jinlu; Xi, Shun; Hirasaki, George J.; Miller, Clarence A.; Chapman, Walter G.

2017-03-01

Surfactants reduce the interfacial tension between phases, making them an important additive in a number of industrial and commercial applications from enhanced oil recovery to personal care products (e.g., shampoo and detergents). To help obtain a better understanding of the dependence of surfactant properties on molecular structure, a classical density functional theory, also known as interfacial statistical associating fluid theory, has been applied to study the effects of surfactant architecture on micelle formation and interfacial properties for model nonionic surfactant/water/oil systems. In this approach, hydrogen bonding is explicitly included. To minimize the free energy, the system minimizes interactions between hydrophobic components and hydrophilic components with water molecules hydrating the surfactant head group. The theory predicts micellar structure, effects of surfactant architecture on critical micelle concentration, aggregation number, and interfacial tension isotherm of surfactant/water systems in qualitative agreement with experimental data. Furthermore, this model is applied to study swollen micelles and reverse swollen micelles that are necessary to understand the formation of a middle-phase microemulsion.

Effect of thermal modification on rheological properties of polyethylene blends

DOE Office of Scientific and Technical Information (OSTI.GOV)

Siriprumpoonthum, Monchai; Nobukawa, Shogo; Yamaguchi, Masayuki, E-mail: m-yama@jaist.ac.jp

2014-03-15

We examined the effects of thermal modification under flow field on the rheological properties of linear low-density polyethylene (LLDPE) with high molecular weight, low-density polyethylene (LDPE), and their blends, without thermal stabilizer. Although structural changes during processing are not detected by size extrusion chromatography or nuclear magnetic resonance spectroscopy, linear viscoelastic properties changed greatly, especially for the LLDPE. A cross-linking reaction took place, leading to, presumably, star-shaped long-chain branches. Consequently, the modified LLDPE, having high zero-shear viscosity, became a thermorheologically complex melt. Moreover, it should be noted that the drawdown force, defined as the uniaxial elongational force at a constantmore » draw ratio, was significantly enhanced for the blends. Enhancement of elongational viscosity was also detected. The drawdown force and elongational viscosity are marked for the thermally modified blend as compared with those for the blend of thermally modified pure components. Intermolecular cross-linking reactions between LDPE and LLDPE, yielding polymers with more than two branch points per chain, result in marked strain-hardening in the elongational viscosity behavior even at small strain. The recovery curve of the oscillatory modulus after the shear modification is further evidence of a branched structure.« less

Electronic Structures of Silicene Nanoribbons: Two-Edge-Chemistry Modification and First-Principles Study.

PubMed

Yao, Yin; Liu, Anping; Bai, Jianhui; Zhang, Xuanmei; Wang, Rui

2016-12-01

In this paper, we investigate the structural and electronic properties of zigzag silicene nanoribbons (ZSiNRs) with edge-chemistry modified by H, F, OH, and O, using the ab initio density functional theory method and local spin-density approximation. Three kinds of spin polarized configurations are considered: nonspin polarization (NM), ferromagnetic spin coupling for all electrons (FM), ferromagnetic ordering along each edge, and antiparallel spin orientation between the two edges (AFM). The H, F, and OH groups modified 8-ZSiNRs have the AFM ground state. The directly edge oxidized (O1) ZSiNRs yield the same energy and band structure for NM, FM, and AFM configurations, owning to the same s p (2) hybridization. And replacing the Si atoms on the two edges with O atoms (O2) yields FM ground state. The edge-chemistry-modified ZSiNRs all exhibit metallic band structures. And the modifications introduce special edge state strongly localized at the Si atoms in the edge, except for the O1 form. The modification of the zigzag edges of silicene nanoribbons is a key issue to apply the silicene into the field effect transistors (FETs) and gives more necessity to better understand the experimental findings.

PARP-1 and Ku compete for repair of DNA double strand breaks by distinct NHEJ pathways

PubMed Central

Wang, Minli; Wu, Weizhong; Wu, Wenqi; Rosidi, Bustanur; Zhang, Lihua; Wang, Huichen; Iliakis, George

2006-01-01

Poly(ADP-ribose)polymerase 1 (PARP-1) recognizes DNA strand interruptions in vivo and triggers its own modification as well as that of other proteins by the sequential addition of ADP-ribose to form polymers. This modification causes a release of PARP-1 from DNA ends and initiates a variety of responses including DNA repair. While PARP-1 has been firmly implicated in base excision and single strand break repair, its role in the repair of DNA double strand breaks (DSBs) remains unclear. Here, we show that PARP-1, probably together with DNA ligase III, operates in an alternative pathway of non-homologous end joining (NHEJ) that functions as backup to the classical pathway of NHEJ that utilizes DNA-PKcs, Ku, DNA ligase IV, XRCC4, XLF/Cernunnos and Artemis. PARP-1 binds to DNA ends in direct competition with Ku. However, in irradiated cells the higher affinity of Ku for DSBs and an excessive number of other forms of competing DNA lesions limit its contribution to DSB repair. When essential components of the classical pathway of NHEJ are absent, PARP-1 is recruited for DSB repair, particularly in the absence of Ku and non-DSB lesions. This form of DSB repair is sensitive to PARP-1 inhibitors. The results define the function of PARP-1 in DSB repair and characterize a candidate pathway responsible for joining errors causing genomic instability and cancer. PMID:17088286

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lian, Cheng; Univ. of California, Riverside, CA; Liu, Honglai

The ionophobicity effect of nanoporous electrodes on the capacitance and the energy storage capacity of nonaqueous-electrolyte supercapacitors is studied by means of the classical density functional theory (DFT). It has been hypothesized that ionophobic nanopores may create obstacles in charging, but they store energy much more efficiently than ionophilic pores. In this paper, we find that, for both ionic liquids and organic electrolytes, an ionophobic pore exhibits a charging behavior different from that of an ionophilic pore, and that the capacitance–voltage curve changes from a bell shape to a two-hump camel shape when the pore ionophobicity increases. For electric-double-layer capacitorsmore » containing organic electrolytes, an increase in the ionophobicity of the nanopores leads to a higher capacity for energy storage. Without taking into account the effects of background screening, the DFT predicts that an ionophobic pore containing an ionic liquid does not enhance the supercapacitor performance within the practical voltage ranges. However, by using an effective dielectric constant to account for ion polarizability, the DFT predicts that, like an organic electrolyte, an ionophobic pore with an ionic liquid is also able to increase the energy stored when the electrode voltage is beyond a certain value. We find that the critical voltage for an enhanced capacitance in an ionic liquid is larger than that in an organic electrolyte. Finally, our theoretical predictions provide further understanding of how chemical modification of porous electrodes affects the performance of supercapacitors.« less

Density dependence in demography and dispersal generates fluctuating invasion speeds

PubMed Central

Li, Bingtuan; Miller, Tom E. X.

2017-01-01

Density dependence plays an important role in population regulation and is known to generate temporal fluctuations in population density. However, the ways in which density dependence affects spatial population processes, such as species invasions, are less understood. Although classical ecological theory suggests that invasions should advance at a constant speed, empirical work is illuminating the highly variable nature of biological invasions, which often exhibit nonconstant spreading speeds, even in simple, controlled settings. Here, we explore endogenous density dependence as a mechanism for inducing variability in biological invasions with a set of population models that incorporate density dependence in demographic and dispersal parameters. We show that density dependence in demography at low population densities—i.e., an Allee effect—combined with spatiotemporal variability in population density behind the invasion front can produce fluctuations in spreading speed. The density fluctuations behind the front can arise from either overcompensatory population growth or density-dependent dispersal, both of which are common in nature. Our results show that simple rules can generate complex spread dynamics and highlight a source of variability in biological invasions that may aid in ecological forecasting. PMID:28442569

Comparison of incoherent scatter radar observations of SIMPLEX electron density depletion with SAMI2 and SAMI3 model results

NASA Astrophysics Data System (ADS)

Bhatt, A.; Huba, J. D.; Bernhardt, P. A.; Erickson, P. J.

2010-12-01

The Space Shuttle's Orbital Maneuvering System (OMS) engines have been used for active ionospheric modification experiments employing ground based ionospheric radars as diagnostic tools. These experiments initiated by the Naval Research Laboratory in 1995 have been scheduled as the Shuttle Ionospheric Modification with Pulsed Localized Exhaust or SIMPLEX through the US Dept. of Defense's Space Test Program. During 2009, two SIMPLEX experiments with the shuttles STS-119 and STS-128 were viewed by the Millstone Hill 440 MHz radar in Westford, MA operated by the MIT Haystack Observatory. The objectives of these experiments were to observe local ion-acoustic turbulence and the ionospheric density irregularities created by the exhaust injection across the magnetic field that present a Bragg scattering target for the radar. The exhaust also creates a depletion in the background electron density at F-region altitudes that persists for a relatively long time and is readily detected by an incoherent scatter radar. The OMS engine burns release 10 kg/s of H2O, CO2, H2, and N2 molecules that charge exchange with ambient O+ ions at the F region heights, producing molecular ions and the electron density depletion due to the recombination with the ambient electrons. 2009 was a year of deep solar minimum that saw the background electron density values 19% lower than were expected during a solar minimum. (Emmert et al., GRL, 2010). We believe that the long recovery time from density depletion in SIMPLEX experiments of 2009 may have a root in the unique nature of the deep solar minimum. The density whole production and recovery will be modeled using NRL SAMI2 and SAMI3 model and the results will be discussed along with the observations using the incoherent scatter radar.

First results of the SOL reflectometer on Alcator C-Mod.

PubMed

Lau, C; Hanson, G; Lin, Y; Wilgen, J; Wukitch, S; Labombard, B; Wallace, G

2012-10-01

A swept-frequency X-mode reflectometer has been built on Alcator C-Mod to measure the scrape-off layer (SOL) density profiles adjacent to the lower hybrid launcher. The reflectometer system operates between 100 and 146 GHz at sweep rates from 10 μs to 1 ms and covers a density range of ∼10(16)-10(20) m(-3) at B(0) = 5-5.4 T. This paper discusses the analysis of reflectometer density profiles and presents first experimental results of SOL density profile modifications due to the application of lower hybrid range-of-frequencies power to L-mode discharges. Comparison between density profiles measured by the X-mode reflectometer and scanning Langmuir probes is also shown.

Nonparametric estimation of plant density by the distance method

USGS Publications Warehouse

Patil, S.A.; Burnham, K.P.; Kovner, J.L.

1979-01-01

A relation between the plant density and the probability density function of the nearest neighbor distance (squared) from a random point is established under fairly broad conditions. Based upon this relationship, a nonparametric estimator for the plant density is developed and presented in terms of order statistics. Consistency and asymptotic normality of the estimator are discussed. An interval estimator for the density is obtained. The modifications of this estimator and its variance are given when the distribution is truncated. Simulation results are presented for regular, random and aggregated populations to illustrate the nonparametric estimator and its variance. A numerical example from field data is given. Merits and deficiencies of the estimator are discussed with regard to its robustness and variance.

Behaviour modification in the management of chronic habits of abnormal eye rubbing.

PubMed

McMonnies, Charles W

2009-04-01

To describe how and why many keratoconus patients do not comply with strong advice to control chronic habits of abnormal rubbing. To outline a behaviour modification approach for controlling chronic habits of abnormal rubbing. Common reasons for chronic habits of abnormal rubbing have been reviewed as a basis for specifying a behavioural modification approach to habit reversal. The methods described are organized into the classic behavioural modification structure of: (1) habit awareness, (2) competing responses, (3) development of motivation, and (4) social support. This structure is supported by the application of social influence principles to achieve optimum compliance. The use of take-home written information in the form of an Abnormal Rubbing Guide is the basis for the development of motivation. Family social support is based upon a widening of the responsibility for avoiding eye rubbing to all family members. Some patients will need minimal application of these principles with patient education being sufficient intervention to achieve habit reversal. For patients with strong provocation to rubbing and/or by having a well established rubbing habit, a greater exposure to the habit reversal program described is indicated. Successful habit reversal may slow the rate of ectasia progression. Prophylactic application of the methods described for patients who are at risk for developing keratoconus, or post-laser assisted in situ keratomileusis keratectasia, may show that some forms of keratectasia are preventable.

Covalent modification of graphene and graphite using diazonium chemistry: tunable grafting and nanomanipulation.

PubMed

Greenwood, John; Phan, Thanh Hai; Fujita, Yasuhiko; Li, Zhi; Ivasenko, Oleksandr; Vanderlinden, Willem; Van Gorp, Hans; Frederickx, Wout; Lu, Gang; Tahara, Kazukuni; Tobe, Yoshito; Uji-I, Hiroshi; Mertens, Stijn F L; De Feyter, Steven

2015-05-26

We shine light on the covalent modification of graphite and graphene substrates using diazonium chemistry under ambient conditions. We report on the nature of the chemical modification of these graphitic substrates, the relation between molecular structure and film morphology, and the impact of the covalent modification on the properties of the substrates, as revealed by local microscopy and spectroscopy techniques and electrochemistry. By careful selection of the reagents and optimizing reaction conditions, a high density of covalently grafted molecules is obtained, a result that is demonstrated in an unprecedented way by scanning tunneling microscopy (STM) under ambient conditions. With nanomanipulation, i.e., nanoshaving using STM, surface structuring and functionalization at the nanoscale is achieved. This manipulation leads to the removal of the covalently anchored molecules, regenerating pristine sp(2) hybridized graphene or graphite patches, as proven by space-resolved Raman microscopy and molecular self-assembly studies.

The sociobiology of genes: the gene's eye view as a unifying behavioural-ecological framework for biological evolution.

PubMed

De Tiège, Alexis; Van de Peer, Yves; Braeckman, Johan; Tanghe, Koen B

2017-11-22

Although classical evolutionary theory, i.e., population genetics and the Modern Synthesis, was already implicitly 'gene-centred', the organism was, in practice, still generally regarded as the individual unit of which a population is composed. The gene-centred approach to evolution only reached a logical conclusion with the advent of the gene-selectionist or gene's eye view in the 1960s and 1970s. Whereas classical evolutionary theory can only work with (genotypically represented) fitness differences between individual organisms, gene-selectionism is capable of working with fitness differences among genes within the same organism and genome. Here, we explore the explanatory potential of 'intra-organismic' and 'intra-genomic' gene-selectionism, i.e., of a behavioural-ecological 'gene's eye view' on genetic, genomic and organismal evolution. First, we give a general outline of the framework and how it complements the-to some extent-still 'organism-centred' approach of classical evolutionary theory. Secondly, we give a more in-depth assessment of its explanatory potential for biological evolution, i.e., for Darwin's 'common descent with modification' or, more specifically, for 'historical continuity or homology with modular evolutionary change' as it has been studied by evolutionary developmental biology (evo-devo) during the last few decades. In contrast with classical evolutionary theory, evo-devo focuses on 'within-organism' developmental processes. Given the capacity of gene-selectionism to adopt an intra-organismal gene's eye view, we outline the relevance of the latter model for evo-devo. Overall, we aim for the conceptual integration between the gene's eye view on the one hand, and more organism-centred evolutionary models (both classical evolutionary theory and evo-devo) on the other.

Comparative Study of Surface Chemical Composition and Oxide Layer Modification upon Oxygen Plasma Cleaning and Piranha Etching on a Novel Low Elastic Modulus Ti25Nb21Hf Alloy

NASA Astrophysics Data System (ADS)

Paredes, Virginia; Salvagni, Emiliano; Rodríguez-Castellón, Enrique; Manero, José María

2017-08-01

Metals are widely employed for many biological artificial replacements, and it is known that the quality and the physical/chemical properties of the surface are crucial for the success of the implant. Therefore, control over surface implant materials and their elastic moduli may be crucial to avoid undesired effects. In this study, surface modification upon cleaning and activation of a low elastic modulus Ti alloy (Ti25Hf21Nb) was investigated. Two different methods, oxygen plasma (OP) cleaning and piranha (PI) solution, were studied and compared. Both surface treatments were effective for organic contaminant removal and to increase the Ti-oxide layer thickness rather than other metal-oxides present at the surface, which is beneficial for biocompatibility of the material. Furthermore, both techniques drastically increased hydrophilicity and introduced oxidation and hydroxylation (OH)-functional groups at the surface that may be beneficial for further chemical modifications. However, these treatments did not alter the surface roughness and bulk material properties. The surfaces were fully characterized in terms of surface roughness, wettability, oxide layer composition, and hydroxyl surface density through analytical techniques (interferometry, X-ray photoelectron spectroscopy (XPS), contact angle, and zinc complexation). These findings provide essential information when planning surface modifications for cleanliness, oxide layer thickness, and surface hydroxyl density, as control over these factors is essential for many applications, especially in biomaterials.

2007 TY430: A COLD CLASSICAL KUIPER BELT TYPE BINARY IN THE PLUTINO POPULATION

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sheppard, Scott S.; Ragozzine, Darin; Trujillo, Chadwick, E-mail: sheppard@dtm.ciw.edu

2012-03-15

Kuiper Belt object 2007 TY430 is the first wide, equal-sized, binary known in the 3:2 mean motion resonance with Neptune. The two components have a maximum separation of about 1 arcsec and are on average less than 0.1 mag different in apparent magnitude with identical ultra-red colors (g - i = 1.49 {+-} 0.01 mag). Using nearly monthly observations of 2007 TY430 from 2007 to 2011, the orbit of the mutual components was found to have a period of 961.2 {+-} 4.6 days with a semi-major axis of 21000 {+-} 160 km and eccentricity of 0.1529 {+-} 0.0028. The inclinationmore » with respect to the ecliptic is 15.68 {+-} 0.22 deg and extensive observations have allowed the mirror orbit to be eliminated as a possibility. The total mass for the binary system was found to be 7.90 {+-} 0.21 Multiplication-Sign 10{sup 17} kg. Equal-sized, wide binaries and ultra-red colors are common in the low-inclination 'cold' classical part of the Kuiper Belt and likely formed through some sort of three-body interactions within a much denser Kuiper Belt. To date 2007 TY430 is the only ultra-red, equal-sized binary known outside of the classical Kuiper Belt population. Numerical simulations suggest 2007 TY430 is moderately unstable in the outer part of the 3:2 resonance and thus 2007 TY430 is likely an escaped 'cold' classical object that later got trapped in the 3:2 resonance. Similar to the known equal-sized, wide binaries in the cold classical population, the binary 2007 TY430 requires a high albedo and very low density structure to obtain the total mass found for the pair. For a realistic minimum density of 0.5 g cm{sup -3} the albedo of 2007 TY430 would be greater than 0.17. For reasonable densities, the radii of either component should be less than 60 km, and thus the relatively low eccentricity of the binary is interesting since no tides should be operating on the bodies at their large distances from each other. The low prograde inclination of the binary also makes it unlikely that the Kozai mechanism could have altered the orbit, making the 2007 TY430 binary orbit likely one of the few relatively unaltered primordial binary orbits known. Under some binary formation models, the low-inclination prograde orbit of the 2007 TY430 binary indicates formation within a relatively high velocity regime in the Kuiper Belt.« less

Targets to treat metabolic syndrome in polycystic ovary syndrome

PubMed Central

Mahalingaiah, Shruthi; Diamanti-Kandarakis, Evanthia

2016-01-01

Introduction Metabolic syndrome is comprised of a combination of the following states: increased insulin resistance, dyslipidemia, cardiovascular disease, and increased abdominal obesity. Women with polycystic ovary syndrome (PCOS) have an increased risk of developing metabolic syndrome over the course of their lives. Metabolic syndrome increases risk of major cardiovascular events, morbidity, quality of life, and overall health care costs. Though metabolic syndrome in women with PCOS is an area of great concern, there is no effective individual medical therapeutic to adequately treat this issue. Areas Covered This article will review key aspects of metabolic syndrome in PCOS. We will discuss classic and novel therapeutics to address metabolic syndrome in women with PCOS. We will conclude with the importance of developing strategic interventions to increase the compliance to lifestyle and dietary modification, in addition to appreciation of the emerging pharmaceutical therapeutics available. Expert Opinion Innovation in lifestyle modification, including diet, exercise, with and without dedicated stress reduction techniques is the future in treatment of metabolic syndrome in PCOS. Application of novel interventions, such as group medical care, may improve future adherence to lifestyle modification recommendations, in addition to or in combination with pharmaceutical therapeutics. PMID:26488852

How can we model selectively neutral density dependence in evolutionary games.

PubMed

Argasinski, Krzysztof; Kozłowski, Jan

2008-03-01

The problem of density dependence appears in all approaches to the modelling of population dynamics. It is pertinent to classic models (i.e., Lotka-Volterra's), and also population genetics and game theoretical models related to the replicator dynamics. There is no density dependence in the classic formulation of replicator dynamics, which means that population size may grow to infinity. Therefore the question arises: How is unlimited population growth suppressed in frequency-dependent models? Two categories of solutions can be found in the literature. In the first, replicator dynamics is independent of background fitness. In the second type of solution, a multiplicative suppression coefficient is used, as in a logistic equation. Both approaches have disadvantages. The first one is incompatible with the methods of life history theory and basic probabilistic intuitions. The logistic type of suppression of per capita growth rate stops trajectories of selection when population size reaches the maximal value (carrying capacity); hence this method does not satisfy selective neutrality. To overcome these difficulties, we must explicitly consider turn-over of individuals dependent on mortality rate. This new approach leads to two interesting predictions. First, the equilibrium value of population size is lower than carrying capacity and depends on the mortality rate. Second, although the phase portrait of selection trajectories is the same as in density-independent replicator dynamics, pace of selection slows down when population size approaches equilibrium, and then remains constant and dependent on the rate of turn-over of individuals.

A kinematic eddy viscosity model including the influence of density variations and preturbulence

NASA Technical Reports Server (NTRS)

Cohen, L. S.

1973-01-01

A model for the kinematic eddy viscosity was developed which accounts for the turbulence produced as a result of jet interactions between adjacent streams as well as the turbulence initially present in the streams. In order to describe the turbulence contribution from jet interaction, the eddy viscosity suggested by Prandtl was adopted, and a modification was introduced to account for the effect of density variation through the mixing layer. The form of the modification was ascertained from a study of the compressible turbulent boundary layer on a flat plate. A kinematic eddy viscosity relation which corresponds to the initial turbulence contribution was derived by employing arguments used by Prandtl in his mixing length hypothesis. The resulting expression for self-preserving flow is similar to that which describes the mixing of a submerged jet. Application of the model has led to analytical predictions which are in good agreement with available turbulent mixing experimental data.

Improved modification for the density-functional theory calculation of thermodynamic properties for C-H-O composite compounds.

PubMed

Liu, Min Hsien; Chen, Cheng; Hong, Yaw Shun

2005-02-08

A three-parametric modification equation and the least-squares approach are adopted to calibrating hybrid density-functional theory energies of C(1)-C(10) straight-chain aldehydes, alcohols, and alkoxides to accurate enthalpies of formation DeltaH(f) and Gibbs free energies of formation DeltaG(f), respectively. All calculated energies of the C-H-O composite compounds were obtained based on B3LYP6-311++G(3df,2pd) single-point energies and the related thermal corrections of B3LYP6-31G(d,p) optimized geometries. This investigation revealed that all compounds had 0.05% average absolute relative error (ARE) for the atomization energies, with mean value of absolute error (MAE) of just 2.1 kJ/mol (0.5 kcal/mol) for the DeltaH(f) and 2.4 kJ/mol (0.6 kcal/mol) for the DeltaG(f) of formation.

Recent Updates to the MELCOR 1.8.2 Code for ITER Applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Merrill, Brad J

This report documents recent changes made to the MELCOR 1.8.2 computer code for application to the International Thermonuclear Experimental Reactor (ITER), as required by ITER Task Agreement ITA 81-18. There are four areas of change documented by this report. The first area is the addition to this code of a model for transporting HTO. The second area is the updating of the material oxidation correlations to match those specified in the ITER Safety Analysis Data List (SADL). The third area replaces a modification to an aerosol tranpsort subroutine that specified the nominal aerosol density internally with one that now allowsmore » the user to specify this density through user input. The fourth area corrected an error that existed in an air condensation subroutine of previous versions of this modified MELCOR code. The appendices of this report contain FORTRAN listings of the coding for these modifications.« less

Band structure modification of the thermoelectric Heusler-phase TiFe2Sn via Mn substitution.

PubMed

Zou, Tianhua; Jia, Tiantian; Xie, Wenjie; Zhang, Yongsheng; Widenmeyer, Marc; Xiao, Xingxing; Weidenkaff, Anke

2017-07-19

Doping (or substitution)-induced modification of the electronic structure to increase the electronic density of states (eDOS) near the Fermi level is considered as an effective strategy to enhance the Seebeck coefficient, and may consequently boost the thermoelectric performance. Through density-functional theory calculations of Mn-substituted TiFe 2-x Mn x Sn compounds, we demonstrate that the d-states of the substituted Mn atoms induce a strong resonant level near the Fermi energy. Our experimental results are in good agreement with the calculations. They show that Mn substitution results in a large increase of the Seebeck coefficient, arising from an enhanced eDOS in Heusler compounds. The results prove that a proper substitution position and element selection can increase the eDOS, leading to a higher Seebeck coefficient and thermoelectric performance of ecofriendly materials.

Geometrically Necessary Dislocation Density Evolution in Interstitial Free Steel at Small Plastic Strains

NASA Astrophysics Data System (ADS)

Kundu, Amrita; Field, David P.

2018-06-01

Measurement of geometrically necessary dislocation (GND) density using electron backscatter diffraction (EBSD) has become rather common place in modern metallurgical research. The utility of this measure as an indicator of the expected flow behavior of the material is not obvious. Incorporation of total dislocation density into the Taylor equation relating flow stress to dislocation density is generally accepted, but this does not automatically extend to a similar relationship for the GND density. This is discussed in the present work using classical equations for isotropic metal plasticity in a rather straight-forward theoretical framework. This investigation examines the development of GND structure in a commercially produced interstitial free steel subject to tensile deformation. Quantification of GND density was carried out using conventional EBSD at various strain levels on the surface of a standard dog-bone-shaped tensile specimen. There is linear increase of the average GND density with imposed macroscopic strain. This is in agreement with the established framework.

Fast ion beta limit measurements by collimated neutron detection in MST plasmas

NASA Astrophysics Data System (ADS)

Capecchi, William; Anderson, Jay; Bonofiglo, Phillip; Kim, Jungha; Sears, Stephanie

2015-11-01

Fast ion orbits in the reversed field pinch (RFP) are well ordered and classically confined despite magnetic field stochasticity generated by multiple tearing modes. Classical TRANSP modeling of a 1MW tangentially injected hydrogen neutral beam in MST deuterium plasmas predicts a core-localized fast ion density that can be up to 25% of the electron density and a fast ion beta of many times the local thermal beta. However, neutral particle analysis of an NBI-driven mode (presumably driven by a fast ion pressure gradient) shows mode-induced transport of core-localized fast ions and a saturated fast ion density. The TRANSP modeling is presumed valid until the onset of the beam-driven mode and gives an initial estimate of the volume-averaged fast ion beta of 1-2% (local core value up to 10%). A collimated neutron detector for fusion product profile measurements will be used to determine the spatial distribution of fast ions, allowing for a first measurement of the critical fast-ion pressure gradient required for mode destabilization. Testing/calibration data and initial fast-ion profiles will be presented. Characterization of both the local and global fast ion beta will be done for deuterium beam injection into deuterium plasmas for comparison to TRANSP predictions. Work supported by US DOE.

Effect of the Modified Glasgow Coma Scale Score Criteria for Mild Traumatic Brain Injury on Mortality Prediction: Comparing Classic and Modified Glasgow Coma Scale Score Model Scores of 13

PubMed Central

Mena, Jorge Humberto; Sanchez, Alvaro Ignacio; Rubiano, Andres M.; Peitzman, Andrew B.; Sperry, Jason L.; Gutierrez, Maria Isabel; Puyana, Juan Carlos

2011-01-01

Objective The Glasgow Coma Scale (GCS) classifies Traumatic Brain Injuries (TBI) as Mild (14–15); Moderate (9–13) or Severe (3–8). The ATLS modified this classification so that a GCS score of 13 is categorized as mild TBI. We investigated the effect of this modification on mortality prediction, comparing patients with a GCS of 13 classified as moderate TBI (Classic Model) to patients with GCS of 13 classified as mild TBI (Modified Model). Methods We selected adult TBI patients from the Pennsylvania Outcome Study database (PTOS). Logistic regressions adjusting for age, sex, cause, severity, trauma center level, comorbidities, and isolated TBI were performed. A second evaluation included the time trend of mortality. A third evaluation also included hypothermia, hypotension, mechanical ventilation, screening for drugs, and severity of TBI. Discrimination of the models was evaluated using the area under receiver operating characteristic curve (AUC). Calibration was evaluated using the Hoslmer-Lemershow goodness of fit (GOF) test. Results In the first evaluation, the AUCs were 0.922 (95 %CI, 0.917–0.926) and 0.908 (95 %CI, 0.903–0.912) for classic and modified models, respectively. Both models showed poor calibration (p<0.001). In the third evaluation, the AUCs were 0.946 (95 %CI, 0.943 – 0.949) and 0.938 (95 %CI, 0.934 –0.940) for the classic and modified models, respectively, with improvements in calibration (p=0.30 and p=0.02 for the classic and modified models, respectively). Conclusion The lack of overlap between ROC curves of both models reveals a statistically significant difference in their ability to predict mortality. The classic model demonstrated better GOF than the modified model. A GCS of 13 classified as moderate TBI in a multivariate logistic regression model performed better than a GCS of 13 classified as mild. PMID:22071923

Spatial and temporal control of the diazonium modification of sp2 carbon surfaces.

PubMed

Kirkman, Paul M; Güell, Aleix G; Cuharuc, Anatolii S; Unwin, Patrick R

2014-01-08

Interest in the controlled chemical functionalization of sp(2) carbon materials using diazonium compounds has been recently reignited, particularly as a means to generate a band gap in graphene. We demonstrate local diazonium modification of pristine sp(2) carbon surfaces, with high control, at the micrometer scale through the use of scanning electrochemical cell microscopy (SECCM). Electrochemically driven diazonium patterning is investigated at a range of driving forces, coupled with surface analysis using atomic force microscopy (AFM) and Raman spectroscopy. We highlight how the film density, level of sp(2)/sp(3) rehybridization and the extent of multilayer formation can be controlled, paving the way for the use of localized electrochemistry as a route to controlled diazonium modification.

Uniform quantized electron gas

NASA Astrophysics Data System (ADS)

Høye, Johan S.; Lomba, Enrique

2016-10-01

In this work we study the correlation energy of the quantized electron gas of uniform density at temperature T  =  0. To do so we utilize methods from classical statistical mechanics. The basis for this is the Feynman path integral for the partition function of quantized systems. With this representation the quantum mechanical problem can be interpreted as, and is equivalent to, a classical polymer problem in four dimensions where the fourth dimension is imaginary time. Thus methods, results, and properties obtained in the statistical mechanics of classical fluids can be utilized. From this viewpoint we recover the well known RPA (random phase approximation). Then to improve it we modify the RPA by requiring the corresponding correlation function to be such that electrons with equal spins can not be on the same position. Numerical evaluations are compared with well known results of a standard parameterization of Monte Carlo correlation energies.

Enhancement of anodic biofilm formation and current output in microbial fuel cells by composite modification of stainless steel electrodes

NASA Astrophysics Data System (ADS)

Liang, Yuxiang; Feng, Huajun; Shen, Dongsheng; Li, Na; Guo, Kun; Zhou, Yuyang; Xu, Jing; Chen, Wei; Jia, Yufeng; Huang, Bin

2017-02-01

In this paper, we first systematically investigate the current output performance of stainless steel electrodes (SS) modified by carbon coating (CC), polyaniline coating (PANI), neutral red grafting (NR), surface hydrophilization (SDBS), and heat treatment (HEAT). The maximum current density of 13.0 A m-2 is obtained on CC electrode (3.0 A m-2 of the untreated anode). Such high performance should be attributed to its large effective surface area, which is 2.3 times that of the unmodified electrode. Compared with SS electrode, about 3-fold increase in current output is achieved with PANI. Functionalization with hydrophilic group and electron medium result in the current output rising to 1.5-2 fold, through enhancing bioadhesive and electron transport rate, respectively. CC modification is the best choice of single modification for SS electrode in this study. However, this modification is not perfect because of its poor hydrophilicity. So CC electrode is modified by SDBS for further enhancing the current output to 16 A m-2. These results could provide guidance for the choice of suitable single modification on SS electrodes and a new method for the perfection of electrode performance through composite modification.

Bypassing the malfunction junction in warm dense matter simulations

NASA Astrophysics Data System (ADS)

Cangi, Attila; Pribram-Jones, Aurora

2015-03-01

Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature and high-density conditions. The state-of-the-art approach to model electrons and ions under those conditions is density functional theory molecular dynamics, but this method's computational cost skyrockets as temperatures and densities increase. We propose finite-temperature potential functional theory as an in-principle-exact alternative that suffers no such drawback. In analogy to the zero-temperature theory developed previously, we derive an orbital-free free energy approximation through a coupling-constant formalism. Our density approximation and its associated free energy approximation demonstrate the method's accuracy and efficiency. A.C. has been partially supported by NSF Grant CHE-1112442. A.P.J. is supported by DOE Grant DE-FG02-97ER25308.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pratap, Surender; Sarkar, Niladri, E-mail: niladri@pilani.bits-pilani.ac.in

Self-Consistent Quantum Method using Schrodinger-Poisson equations have been used for determining the Channel electron density of Nano-Scale MOSFETs for 6nm and 9nm thick channels. The 6nm thick MOSFET show the peak of the electron density at the middle where as the 9nm thick MOSFET shows the accumulation of the electrons at the oxide/semiconductor interface. The electron density in the channel is obtained from the diagonal elements of the density matrix; [ρ]=[1/(1+exp(β(H − μ)))] A Tridiagonal Hamiltonian Matrix [H] is constructed for the oxide/channel/oxide 1D structure for the dual gate MOSFET. This structure is discretized and Finite-Difference method is used formore » constructing the matrix equation. The comparison of these results which are obtained by Quantum methods are done with Semi-Classical methods.« less

Capillary density: An important parameter in nailfold capillaroscopy.

PubMed

Emrani, Zahra; Karbalaie, Abdolamir; Fatemi, Alimohammad; Etehadtavakol, Mahnaz; Erlandsson, Björn-Erik

2017-01-01

Nailfold capillaroscopy is one of the various noninvasive bioengineering methods used to investigate skin microcirculation. It is an effective examination for assessing microvascular changes in the peripheral circulation; hence it has a significant role for the diagnosis of Systemic sclerosis with the classic changes of giant capillaries as well as the decline in capillary density with capillary dropout. The decline in capillary density is one of microangiopathic features existing in connective tissue disease. It is detectable with nailfold capillaroscopy. This parameter is assessed by applying quantitative measurement. In this article, we reviewed a common method for calculating the capillary density and the relation between the number of capillaries as well as the existence of digital ulcers, pulmonary arterial hypertension, autoantibodies, scleroderma patterns and different scoring system. Copyright © 2016 Elsevier Inc. All rights reserved.

Unifying inflation with ΛCDM epoch in modified f(R) gravity consistent with Solar System tests

NASA Astrophysics Data System (ADS)

Nojiri, Shin'ichi; Odintsov, Sergei D.

2007-12-01

We suggest two realistic f(R) and one F(G) modified gravities which are consistent with local tests and cosmological bounds. The typical property of such theories is the presence of the effective cosmological constant epochs in such a way that early-time inflation and late-time cosmic acceleration are naturally unified within single model. It is shown that classical instability does not appear here and Newton law is respected. Some discussion of possible anti-gravity regime appearance and related modification of the theory is done.

A Critical Examination of Figure of Merit (FOM). Assessing the Goodness-of-Fit in Gamma/X-ray Peak Analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Croft, S.; Favalli, Andrea; Weaver, Brian Phillip

2015-10-06

In this paper we develop and investigate several criteria for assessing how well a proposed spectral form fits observed spectra. We consider the classical improved figure of merit (FOM) along with several modifications, as well as criteria motivated by Poisson regression from the statistical literature. We also develop a new FOM that is based on the statistical idea of the bootstrap. A spectral simulator has been developed to assess the performance of these different criteria under multiple data configurations.

New discretization and solution techniques for incompressible viscous flow problems

NASA Technical Reports Server (NTRS)

Gunzburger, M. D.; Nicolaides, R. A.; Liu, C. H.

1983-01-01

Several topics arising in the finite element solution of the incompressible Navier-Stokes equations are considered. Specifically, the question of choosing finite element velocity/pressure spaces is addressed, particularly from the viewpoint of achieving stable discretizations leading to convergent pressure approximations. The role of artificial viscosity in viscous flow calculations is studied, emphasizing work by several researchers for the anisotropic case. The last section treats the problem of solving the nonlinear systems of equations which arise from the discretization. Time marching methods and classical iterative techniques, as well as some modifications are mentioned.

Foraminoplastic transfacet epidural endoscopic approach for removal of intraforaminal disc herniation at the L5-S1 level

PubMed Central

Kaczmarczyk, Jacek; Nowakowski, Andrzej; Sulewski, Adam

2014-01-01

Transforaminal endoscopic disc removal in the L5-S1 motion segment of the lumbar spine creates a technical challenge due to anatomical reasons and individual variability. The majority of surgeons prefer a posterior classical or minimally invasive approach. There is only one foraminoplastic modification of the technique in the literature so far. In this paper we present a new technique with a foraminoplastic transfacet approach that may be suitable in older patients with advanced degenerative disease of the spine. PMID:24729817

ORAC-DR -- imaging data reduction

NASA Astrophysics Data System (ADS)

Currie, Malcolm J.; Cavanagh, Brad

ORAC-DR is a general-purpose automatic data-reduction pipeline environment. This document describes its use to reduce imaging data collected at the United Kingdom Infrared Telescope (UKIRT) with the UFTI, UIST, IRCAM, and Michelle instruments; at the Anglo-Australian Telescope (AAT) with the IRIS2 instrument; at the Very Large Telescope with ISAAC and NACO; from Magellan's Classic Cam, at Gemini with NIRI, and from the Isaac Newton Group using INGRID. It outlines the algorithms used and how to make minor modifications to them, and how to correct for errors made at the telescope.

Cellular Automata with Anticipation: Examples and Presumable Applications

NASA Astrophysics Data System (ADS)

Krushinsky, Dmitry; Makarenko, Alexander

2010-11-01

One of the most prospective new methodologies for modelling is the so-called cellular automata (CA) approach. According to this paradigm, the models are built from simple elements connected into regular structures with local interaction between neighbours. The patterns of connections usually have a simple geometry (lattices). As one of the classical examples of CA we mention the game `Life' by J. Conway. This paper presents two examples of CA with anticipation property. These examples include a modification of the game `Life' and a cellular model of crowd movement.

Carbon nanowall scaffold to control culturing of cervical cancer cells

NASA Astrophysics Data System (ADS)

Watanabe, Hitoshi; Kondo, Hiroki; Okamoto, Yukihiro; Hiramatsu, Mineo; Sekine, Makoto; Baba, Yoshinobu; Hori, Masaru

2014-12-01

The effect of carbon nanowalls (CNWs) on the culturing rate and morphological control of cervical cancer cells (HeLa cells) was investigated. CNWs with different densities were grown using plasma-enhanced chemical vapor deposition and subjected to post-growth plasma treatment for modification of the surface terminations. Although the surface wettability of the CNWs was not significantly dependent on the CNW densities, the cell culturing rates were significantly dependent. Morphological changes of the cells were not significantly dependent on the density of CNWs. These results indicate that plasma-induced surface morphology and chemical terminations enable nanobio applications using carbon nanomaterials.

Measurement of neoclassically predicted edge current density at ASDEX Upgrade

NASA Astrophysics Data System (ADS)

Dunne, M. G.; McCarthy, P. J.; Wolfrum, E.; Fischer, R.; Giannone, L.; Burckhart, A.; the ASDEX Upgrade Team

2012-12-01

Experimental confirmation of neoclassically predicted edge current density in an ELMy H-mode plasma is presented. Current density analysis using the CLISTE equilibrium code is outlined and the rationale for accuracy of the reconstructions is explained. Sample profiles and time traces from analysis of data at ASDEX Upgrade are presented. A high time resolution is possible due to the use of an ELM-synchronization technique. Additionally, the flux-surface-averaged current density is calculated using a neoclassical approach. Results from these two separate methods are then compared and are found to validate the theoretical formula. Finally, several discharges are compared as part of a fuelling study, showing that the size and width of the edge current density peak at the low-field side can be explained by the electron density and temperature drives and their respective collisionality modifications.

Influence of pH Adjustment Parameter for Sol-Gel Modification on Structural, Microstructure, and Magnetic Properties of Nanocrystalline Strontium Ferrite

NASA Astrophysics Data System (ADS)

Azis, Raba'ah Syahidah; Sulaiman, Sakinah; Ibrahim, Idza Riati; Zakaria, Azmi; Hassan, Jumiah; Muda, Nor Nadhirah Che; Nazlan, Rodziah; Saiden, Norlaily M.; Fen, Yap Wing; Mustaffa, Muhammad Syazwan; Matori, Khamirul Amin

2018-05-01

Synthesis of nanocrystalline strontium ferrite (SrFe12O19) via sol-gel is sensitive to its modification parameters. Therefore, in this study, an attempt of regulating the pH as a sol-gel modification parameter during preparation of SrFe12O19 nanoparticles sintered at a low sintering temperature of 900 °C has been presented. The relationship of varying pH (pH 0 to 8) on structural, microstructures, and magnetic behaviors of SrFe12O19 nanoparticles were characterized by X-ray diffraction (XRD), field emission scanning microscope (FESEM), and vibrating sample magnetometer (VSM). Varying the pH of precursor exhibited a strong effect on the sintered density, crystal structure and magnetic properties of the SrFe12O19 nanoparticles. As the pH is 0, the SrFe12O19 produced relatively largest density, saturation magnetization, M s, and coercivity, H c, at a low sintering temperature of 900 °C. The grain size of SrFe12O19 is obtained in the range of 73.6 to 133.3 nm. The porosity of the sample affected the density and the magnetic properties of the SrFe12O19 ferrite. It is suggested that the low-temperature sintered SrFe12O19 at pH 0 displayed M s of 44.19 emu/g and H c of 6403.6 Oe, possessing a significant potential for applying in low-temperature co-fired ceramic permanent magnet.

Lissencephaly with brainstem and cerebellar hypoplasia and congenital cataracts.

PubMed

Abumansour, Iman S; Wrogemann, Jens; Chudley, Albert E; Chodirker, Bernard N; Salman, Michael S

2014-06-01

Classical lissencephaly may be associated with cerebellar hypoplasia and when significant cerebellar abnormalities occur, defects in proteins encoded by TUBA1A, RELN, and very-low-density lipoprotein receptor (VLDLR) genes have been reported. We present a neonate with a severe neurologic phenotype associated with hypotonia, oropharyngeal incoordination that required a gastric tube for feeding, intractable epilepsy, and congenital cataracts. Her brain magnetic resonance imaging (MRI) showed classical lissencephaly, ventriculomegaly, absent corpus callosum, globular and vertical hippocampi, and severe cerebellar and brainstem hypoplasia. She died at 6 weeks of age. No specific molecular diagnosis was made. This likely represents a previously undescribed genetic lissencephaly syndrome. © The Author(s) 2013.

A simple example of a classical gauge transformation

NASA Technical Reports Server (NTRS)

Whitten, R. C.

1983-01-01

Attention is given to the manner in which the interaction of a gravitational field with a diffusing gas is induced by a gauge transformation. Since the gas can be thought of as a field, the diffusion process may be represented by a Lagrangian density with the symmetry property of invariance under translation. While this property is lost when the field interacts with a static gravitational field, it is formally restored when an appropriate gauge transformation is performed. This ascription of field properties to a gas offers an illuminating illustration of the coupling of matter to a gauge field within the context of classical mechanics.

Projective limits of state spaces I. Classical formalism

NASA Astrophysics Data System (ADS)

Lanéry, Suzanne; Thiemann, Thomas

2017-01-01

In this series of papers, we investigate the projective framework initiated by Jerzy Kijowski (1977) and Andrzej Okołów (2009, 2013, 2014), which describes the states of a quantum (field) theory as projective families of density matrices. A short reading guide to the series can be found in [27]. The present first paper aims at clarifying the classical structures that underlies this formalism, namely projective limits of symplectic manifolds [27, subsection 2.1]. In particular, this allows us to discuss accurately the issues hindering an easy implementation of the dynamics in this context, and to formulate a strategy for overcoming them [27, subsection 4.1].

Classical Coset Hamiltonian for the Electronic Motion and its Application to Anderson Localization and Hammett Equation

NASA Astrophysics Data System (ADS)

Xing, Guan; Wu, Guo-Zhen

2001-02-01

A classical coset Hamiltonian is introduced for the system of one electron in multi-sites. By this Hamiltonian, the dynamical behaviour of the electronic motion can be readily simulated. The simulation reproduces the retardation of the electron density decay in a lattice with site energies randomly distributed - an analogy with Anderson localization. This algorithm is also applied to reproduce the Hammett equation which relates the reaction rate with the property of the substitutions in the organic chemical reactions. The advantages and shortcomings of this algorithm, as contrasted with traditional quantum methods such as the molecular orbital theory, are also discussed.

On the temperature derivative of the surface tension at a critical end point

NASA Astrophysics Data System (ADS)

Robert, M.; Tavan, P.

1983-03-01

It is shown that, according to the van der Waals theory of fluid interfaces, the surface tension of the interface between a This result holds for any number of phases and independently varying densities and is not restricted to classical values of the critical exponents.

Socio-Demographic Determinants of Economic Growth: Age-Structure, Preindustrial Heritage and Sociolinguistic Integration

ERIC Educational Resources Information Center

Crenshaw, Edward; Robison, Kristopher

2010-01-01

This study establishes a socio-demographic theory of international development derived from selected classical and contemporary sociological theories. Four hypotheses are tested: (1. population growth's effect on development depends on age-structure; (2. historic population density (used here as an indicator of preindustrial social complexity)…

Einstein Revisited

ERIC Educational Resources Information Center

Fine, Leonard

2005-01-01

A brief description on the work and life of the great physicist scientist Albert Einstein is presented. The photoelectric paper written by him in 1905 led him to the study of fluctuations in the energy density of radiation and from there to the incomplete nature of the equipartition theorem of classical mechanics, which failed to account for…

DOE Office of Scientific and Technical Information (OSTI.GOV)

Strubbe, David

Octopus is a scientific program aimed at the ab initio virtual experimentation on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically within density-functional theory (DFT), in its time-dependent form (TDDFT) when doing simulations in time. Nuclei are described classically as point particles. Electron-nucleus interaction is described within the pseudopotential approximation.

Computational Investigations of Potential Energy Function Development for Metal--Organic Framework Simulations, Metal Carbenes, and Chemical Warfare Agents

NASA Astrophysics Data System (ADS)

Cioce, Christian R.

Metal-Organic Frameworks (MOFs) are three-dimensional porous nanomaterials with a variety of applications, including catalysis, gas storage and separation, and sustainable energy. Their potential as air filtration systems is of interest for designer carbon capture materials. The chemical constituents (i.e. organic ligands) can be functionalized to create rationally designed CO2 sequestration platforms, for example. Hardware and software alike at the bleeding edge of supercomputing are utilized for designing first principles-based molecular models for the simulation of gas sorption in these frameworks. The classical potentials developed herein are named PHAST --- Potentials with High Accuracy, Speed, and Transferability, and thus are designed via a "bottom-up" approach. Specifically, models for N2 and CH4 are constructed and presented. Extensive verification and validation leads to insights and range of applicability. Through this experience, the PHAST models are improved upon further to be more applicable in heterogeneous environments. Given this, the models are applied to reproducing high level ab initio energies for gas sorption trajectories of helium atoms in a variety of rare-gas clusters, the geometries of which being representative of sorption-like environments commonly encountered in a porous nanomaterial. This work seeks to push forward the state of classical and first principles materials modeling. Additionally, the characterization of a new type of tunable radical metal---carbene is presented. Here, a cobalt(II)---porphyrin complex, [Co(Por)], was investigated to understand its role as an effective catalyst in stereoselective cyclopropanation of a diazoacetate reagent. Density functional theory along with natural bond order analysis and charge decomposition analysis gave insight into the electronics of the catalytic intermediate. The bonding pattern unveiled a new class of radical metal---carbene complex, with a doublet cobalt into which a triplet carbene sigma donates, and subsequent back-bonding occurs into a pi* antibonding orbital. This is a different type of interaction not seen in the three existing classes of metal-carbene complexes, namely Fischer, Schrock, and Grubbs. Finally, the virtual engineering of enhanced chemical warfare agent (CWA) detection systems is discussed. As part of a U.S. Department of Defense supported research project, in silico chemical modifications to a previously synthesized zinc-porphyrin, ZnCS1, were made to attempt to achieve preferential binding of the nerve agent sarin versus its simulant, DIMP (diisopropyl methylphosphonate). Upon modification, a combination of steric effects and induced hydrogen bonding allowed for the selective binding of sarin. The success of this work demonstrates the role that high performance computing can play in national security research, without the associated costs and high security required for experimentation.

Quantum fluctuations increase the self-diffusive motion of para-hydrogen in narrow carbon nanotubes.

PubMed

Kowalczyk, Piotr; Gauden, Piotr A; Terzyk, Artur P; Furmaniak, Sylwester

2011-05-28

Quantum fluctuations significantly increase the self-diffusive motion of para-hydrogen adsorbed in narrow carbon nanotubes at 30 K comparing to its classical counterpart. Rigorous Feynman's path integral calculations reveal that self-diffusive motion of para-hydrogen in a narrow (6,6) carbon nanotube at 30 K and pore densities below ∼29 mmol cm(-3) is one order of magnitude faster than the classical counterpart. We find that the zero-point energy and tunneling significantly smoothed out the free energy landscape of para-hydrogen molecules adsorbed in a narrow (6,6) carbon nanotube. This promotes a delocalization of the confined para-hydrogen at 30 K (i.e., population of unclassical paths due to quantum effects). Contrary the self-diffusive motion of classical para-hydrogen molecules in a narrow (6,6) carbon nanotube at 30 K is very slow. This is because classical para-hydrogen molecules undergo highly correlated movement when their collision diameter approached the carbon nanotube size (i.e., anomalous diffusion in quasi-one dimensional pores). On the basis of current results we predict that narrow single-walled carbon nanotubes are promising nanoporous molecular sieves being able to separate para-hydrogen molecules from mixtures of classical particles at cryogenic temperatures. This journal is © the Owner Societies 2011

Automatic Estimation of Volumetric Breast Density Using Artificial Neural Network-Based Calibration of Full-Field Digital Mammography: Feasibility on Japanese Women With and Without Breast Cancer.

PubMed

Wang, Jeff; Kato, Fumi; Yamashita, Hiroko; Baba, Motoi; Cui, Yi; Li, Ruijiang; Oyama-Manabe, Noriko; Shirato, Hiroki

2017-04-01

Breast cancer is the most common invasive cancer among women and its incidence is increasing. Risk assessment is valuable and recent methods are incorporating novel biomarkers such as mammographic density. Artificial neural networks (ANN) are adaptive algorithms capable of performing pattern-to-pattern learning and are well suited for medical applications. They are potentially useful for calibrating full-field digital mammography (FFDM) for quantitative analysis. This study uses ANN modeling to estimate volumetric breast density (VBD) from FFDM on Japanese women with and without breast cancer. ANN calibration of VBD was performed using phantom data for one FFDM system. Mammograms of 46 Japanese women diagnosed with invasive carcinoma and 53 with negative findings were analyzed using ANN models learned. ANN-estimated VBD was validated against phantom data, compared intra-patient, with qualitative composition scoring, with MRI VBD, and inter-patient with classical risk factors of breast cancer as well as cancer status. Phantom validations reached an R 2 of 0.993. Intra-patient validations ranged from R 2 of 0.789 with VBD to 0.908 with breast volume. ANN VBD agreed well with BI-RADS scoring and MRI VBD with R 2 ranging from 0.665 with VBD to 0.852 with breast volume. VBD was significantly higher in women with cancer. Associations with age, BMI, menopause, and cancer status previously reported were also confirmed. ANN modeling appears to produce reasonable measures of mammographic density validated with phantoms, with existing measures of breast density, and with classical biomarkers of breast cancer. FFDM VBD is significantly higher in Japanese women with cancer.

Evolution of stochastic demography with life history tradeoffs in density-dependent age-structured populations.

PubMed

Lande, Russell; Engen, Steinar; Sæther, Bernt-Erik

2017-10-31

We analyze the stochastic demography and evolution of a density-dependent age- (or stage-) structured population in a fluctuating environment. A positive linear combination of age classes (e.g., weighted by body mass) is assumed to act as the single variable of population size, [Formula: see text], exerting density dependence on age-specific vital rates through an increasing function of population size. The environment fluctuates in a stationary distribution with no autocorrelation. We show by analysis and simulation of age structure, under assumptions often met by vertebrate populations, that the stochastic dynamics of population size can be accurately approximated by a univariate model governed by three key demographic parameters: the intrinsic rate of increase and carrying capacity in the average environment, [Formula: see text] and [Formula: see text], and the environmental variance in population growth rate, [Formula: see text] Allowing these parameters to be genetically variable and to evolve, but assuming that a fourth parameter, [Formula: see text], measuring the nonlinearity of density dependence, remains constant, the expected evolution maximizes [Formula: see text] This shows that the magnitude of environmental stochasticity governs the classical trade-off between selection for higher [Formula: see text] versus higher [Formula: see text] However, selection also acts to decrease [Formula: see text], so the simple life-history trade-off between [Formula: see text]- and [Formula: see text]-selection may be obscured by additional trade-offs between them and [Formula: see text] Under the classical logistic model of population growth with linear density dependence ([Formula: see text]), life-history evolution in a fluctuating environment tends to maximize the average population size. Published under the PNAS license.

Effect of low-level monochromatic radiations on some morphological and physiological parameters of plants.

PubMed

Siposan, Dan Georgel

2011-01-01

Studying the behavior of living organisms under the action of some physical or chemical factors (corpuscular or electromagnetic radiation, magnetic or electric field, sound waves, salinity, stimulants etc.) is enjoying major interest nowadays.(1,2)) The main goal is to understand the mechanisms of action of these factors on biological tissues, and use this knowledge for applications in biology and medicine. A special place in modern medicine is occupied by the therapeutic applications of laser radiation. In the current study we are attempting to determine whether the therapeutic lasers used in medicine have the potential to produce changes of some morphological and physiological parameters of plants. If these changes actually occur, the next task is to determine whether they are due to laser action on water used for watering by changing its properties, or by the direct action of laser radiation on the plants cells. Matcrials and Mcthods: We used as samples two groups of wheat seeds, planted in cotton. In the first group we only irradiated irrigation water, while in the second group only plants. We used as sources of radiation lasers and LEDs, with wavelengths between 455 nm and 850 nm. Power density was P = 50 mW/cm(2) for all samples, the exposure time ranged between 1s and 80s, and energy density (or fluence) between 0 and 4J/cm(2). We measured modifications of some morphological and physiological parameters (the biomass quantity, germination rate of seeds, number and height of the seedlings etc.) as a function of fluence. When only irrigation water was irradiated, we have found for all wavelength used a strong inhibitory effect on germination (between 30% and 50% for samples grown in the ground and between 13% and 40% for those grown in cotton). Regarding the other parameters determined, a stimulating effect, but less pronounced than if the plant was only irradiated, was noticed. When only plant was irradiated, the effects are altered depending on the wavelength and fluence. Although apparently different, plant and animal cells have some similar characteristics, the differences between them not being essential, involving mainly the quantitative aspect. In these circumstances the study of the monochromatic radiation effects on plants is useful to characterize the action of those radiations on the animal and human tissues. Studies on plants exhibit a series of advantages: they are cheap, easily reproduced and suitable for producing good statistics etc. It can also be verified as to which extent the laws of classic photobiology show modifications when low level lasers are utilized.

Ubiquitousness of link-density and link-pattern communities in real-world networks

NASA Astrophysics Data System (ADS)

Šubelj, L.; Bajec, M.

2012-01-01

Community structure appears to be an intrinsic property of many complex real-world networks. However, recent work shows that real-world networks reveal even more sophisticated modules than classical cohesive (link-density) communities. In particular, networks can also be naturally partitioned according to similar patterns of connectedness among the nodes, revealing link-pattern communities. We here propose a propagation based algorithm that can extract both link-density and link-pattern communities, without any prior knowledge of the true structure. The algorithm was first validated on different classes of synthetic benchmark networks with community structure, and also on random networks. We have further applied the algorithm to different social, information, technological and biological networks, where it indeed reveals meaningful (composites of) link-density and link-pattern communities. The results thus seem to imply that, similarly as link-density counterparts, link-pattern communities appear ubiquitous in nature and design.

Liquid-gas phase transitions and C K symmetry in quantum field theories

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nishimura, Hiromichi; Ogilvie, Michael C.; Pangeni, Kamal

A general field-theoretic framework for the treatment of liquid-gas phase transitions is developed. Starting from a fundamental four-dimensional field theory at nonzero temperature and density, an effective three-dimensional field theory is derived. The effective field theory has a sign problem at finite density. Although finite density explicitly breaks charge conjugation C , there remains a symmetry under C K , where K is complex conjugation. Here, we consider four models: relativistic fermions, nonrelativistic fermions, static fermions and classical particles. The interactions are via an attractive potential due to scalar field exchange and a repulsive potential due to massive vector exchange.more » The field-theoretic representation of the partition function is closely related to the equivalence of the sine-Gordon field theory with a classical gas. The thermodynamic behavior is extracted from C K -symmetric complex saddle points of the effective field theory at tree level. In the cases of nonrelativistic fermions and classical particles, we find complex saddle point solutions but no first-order transitions, and neither model has a ground state at tree level. The relativistic and static fermions show a liquid-gas transition at tree level in the effective field theory. The liquid-gas transition, when it occurs, manifests as a first-order line at low temperature and high density, terminated by a critical end point. The mass matrix controlling the behavior of correlation functions is obtained from fluctuations around the saddle points. Due to the C K symmetry of the models, the eigenvalues of the mass matrix are not always real but can be complex. This then leads to the existence of disorder lines, which mark the boundaries where the eigenvalues go from purely real to complex. The regions where the mass matrix eigenvalues are complex are associated with the critical line. In the case of static fermions, a powerful duality between particles and holes allows for the analytic determination of both the critical line and the disorder lines. Depending on the values of the parameters, either zero, one, or two disorder lines are found. Our numerical results for relativistic fermions give a very similar picture.« less

Liquid-gas phase transitions and C K symmetry in quantum field theories

DOE PAGES

Nishimura, Hiromichi; Ogilvie, Michael C.; Pangeni, Kamal

2017-04-04

A general field-theoretic framework for the treatment of liquid-gas phase transitions is developed. Starting from a fundamental four-dimensional field theory at nonzero temperature and density, an effective three-dimensional field theory is derived. The effective field theory has a sign problem at finite density. Although finite density explicitly breaks charge conjugation C , there remains a symmetry under C K , where K is complex conjugation. Here, we consider four models: relativistic fermions, nonrelativistic fermions, static fermions and classical particles. The interactions are via an attractive potential due to scalar field exchange and a repulsive potential due to massive vector exchange.more » The field-theoretic representation of the partition function is closely related to the equivalence of the sine-Gordon field theory with a classical gas. The thermodynamic behavior is extracted from C K -symmetric complex saddle points of the effective field theory at tree level. In the cases of nonrelativistic fermions and classical particles, we find complex saddle point solutions but no first-order transitions, and neither model has a ground state at tree level. The relativistic and static fermions show a liquid-gas transition at tree level in the effective field theory. The liquid-gas transition, when it occurs, manifests as a first-order line at low temperature and high density, terminated by a critical end point. The mass matrix controlling the behavior of correlation functions is obtained from fluctuations around the saddle points. Due to the C K symmetry of the models, the eigenvalues of the mass matrix are not always real but can be complex. This then leads to the existence of disorder lines, which mark the boundaries where the eigenvalues go from purely real to complex. The regions where the mass matrix eigenvalues are complex are associated with the critical line. In the case of static fermions, a powerful duality between particles and holes allows for the analytic determination of both the critical line and the disorder lines. Depending on the values of the parameters, either zero, one, or two disorder lines are found. Our numerical results for relativistic fermions give a very similar picture.« less

EMC effect: Past, Present, and Future

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fomin, Nadia

2015-09-01

Since the discovery of the EMC effect over 30 years ago, it has been of great theoretical interest and studied in several experimental measurements. No unified picture arose to explain the underlying cause of per nucleon structure function modification in nuclei. Precise measurements on light nuclei from JLab’s 6 GeV era revitalized this research by showing that traditional A or density dependent models of this nuclear modification do not work. The measurements will be reviewed, discussed and preliminary data on heavy targets from JLab’s E03-103 will be presented.

New pharmacologic treatments for familial hypercholesterolemia.

PubMed

McDonough, Annette; Matura, Lea Ann; Carroll, Diane

2013-10-01

Familial hypercholesterolemias are a group of genetic disorders that cause high levels of low-density lipoprotein (LDL) cholesterol, which can lead to atherosclerosis and premature coronary heart disease. Heart disease is the leading cause of death in U.S. women. A major goal in prevention of cardiovascular disease is identification and modification of risk factors. Lomitapide and mipomersen are two new pharmacologic options for treatment of familial hypercholesterolemia. Both are indicated as an adjunct for the management of homozygous familial hypercholesterolemia, along with lipid-lowering medications and diet modification. © 2013 AWHONN.

SM/MURF: Current Capabilities and Verification as a Replacement of AFRL Plume Simulation Tool COLISEUM

DTIC Science & Technology

2016-07-27

density is high enough to shield ion clouds such that the plasma is quasi-neutral within a cell. For this condition, ion density approximately equals...Advances,” Plasma Physics and Controlled Fusion, Vol. 47, 2005, pp. A231–A260. 28 of 29 American Institute of Aeronautics and Astronautics 25Miller, J. S ...Using Classical Scattering with Spin-Orbit Free Interaction Potential,” IEEE Transactions on Plasma Science, Vol. 41, No. 3, 2013, pp. 470–480. 29Araki, S

Energy density and energy flow of surface waves in a strongly magnetized graphene

NASA Astrophysics Data System (ADS)

Moradi, Afshin

2018-01-01

General expressions for the energy density and energy flow of plasmonic waves in a two-dimensional massless electron gas (as a simple model of graphene) are obtained by means of the linearized magneto-hydrodynamic model and classical electromagnetic theory when a strong external magnetic field perpendicular to the system is present. Also, analytical expressions for the energy velocity, wave polarization, wave impedance, transverse and longitudinal field strength functions, and attenuation length of surface magneto-plasmon-polariton waves are derived, and numerical results are prepared.

Temperature dependent surface modification of molybdenum due to low energy He+ ion irradiation

NASA Astrophysics Data System (ADS)

Tripathi, J. K.; Novakowski, T. J.; Joseph, G.; Linke, J.; Hassanein, A.

2015-09-01

In this paper, we report on the temperature dependent surface modifications in molybdenum (Mo) samples due to 100 eV He+ ion irradiation in extreme conditions as a potential candidate to plasma-facing components in fusion devices alternative to tungsten. The Mo samples were irradiated at normal incidence, using an ion fluence of 2.6 × 1024 ions m-2 (with a flux of 7.2 × 1020 ions m-2 s-1). Surface modifications have been studied using high-resolution field emission scanning electron-(SEM) and atomic force (AFM) microscopy. At 773 K target temperature homogeneous evolution of molybdenum nanograins on the entire Mo surface were observed. However, at 823 K target temperature appearance of nano-pores and pin-holes nearby the grain boundaries, and Mo fuzz in patches were observed. The fuzz density increases significantly with target temperatures and continued until 973 K. However, at target temperatures beyond 973 K, counterintuitively, a sequential reduction in the fuzz density has been seen till 1073 K temperatures. At 1173 K and above temperatures, only molybdenum nano structures were observed. Our temperature dependent studies confirm a clear temperature widow, 823-1073 K, for Mo fuzz formation. Ex-situ high resolution X-ray photoelectron spectroscopy studies on Mo fuzzy samples show the evidence of MoO3 3d doublets. This elucidates that almost all the Mo fuzz were oxidized during open air exposure and are thick enough as well. Likewise the microscopy studies, the optical reflectivity measurements also show a sequential reduction in the reflectivity values (i.e., enhancement in the fuzz density) up to 973 K and after then a sequential enhancement in the reflectivity values (i.e., reduction in the fuzz density) with target temperatures. This is in well agreement with microscopy studies where we observed clear temperature window for Mo fuzz growth.

Fusion reaction cross-sections using the Wong model within Skyrme energy density based semiclassical extended Thomas Fermi approach

NASA Astrophysics Data System (ADS)

Kumar, Raj; Sharma, Manoj K.; Gupta, Raj K.

2011-11-01

First, the nuclear proximity potential, obtained by using the semiclassical extended Thomas Fermi (ETF) approach in Skyrme energy density formalism (SEDF), is shown to give more realistic barriers in frozen density approximation, as compared to the sudden approximation. Then, taking advantage of the fact that, in ETF method, different Skyrme forces give different barriers (height, position and curvature), we use the ℓ-summed extended-Wong model of Gupta and collaborators (2009) [1] under frozen densities approximation for calculating the cross-sections, where the Skyrme force is chosen with proper barrier characteristics, not-requiring additional "barrier modification" effects (lowering or narrowing, etc.), for a best fit to data at sub-barrier energies. The method is applied to capture cross-section data from 48Ca + 238U, 244Pu, and 248Cm reactions and to fusion-evaporation cross-sections from 58Ni + 58Ni, 64Ni + 64Ni, and 64Ni + 100Mo reactions, with effects of deformations and orientations of nuclei included, wherever required. Interestingly, whereas the capture cross-sections in Ca-induced reactions could be fitted to any force, such as SIII, SV and GSkI, by allowing a small change of couple of units in deduced ℓ-values at below-barrier energies, the near-barrier data point of 48Ca + 248Cm reaction could not be fitted to ℓ-values deduced for below-barrier energies, calling for a check of data. On the other hand, the fusion-evaporation cross-sections in Ni-induced reactions at sub-barrier energies required different Skyrme forces, representing "modifications of the barrier", for the best fit to data at all incident center-of-mass energies E's, displaying a kind of fusion hindrance at sub-barrier energies. This barrier modification effect is taken into care here by using different Skyrme forces for reactions belonging to different regions of the periodic table. Note that more than one Skyrme force (with identical barrier characteristics) could equally well fit the same data.

[Evaluation on cost-effectiveness of snail control project by environmental modification in hilly regions].

PubMed

Li, Shui-Ming; Chen, Shi-Jun; Wu, Xiao-Jun; Chen, Xi-Qing; Zhang, Rong-Ping; Zhang, Jian-Rong

2011-02-01

To evaluate the cost-effectiveness of the snail control project by environmental modification in order to provide the evidence for quickly interrupting the transmission of schistosomiasis in hilly regions. Field investigations were carried out. The changes of the snail habitat areas were compared before and after the snail control project. The direct costs of the snail control were calculated. The reduction rates of snail area and snail density were regarded as the evaluation indexes of the effectiveness. The costs for reduction of 1% of snail area and 1% of snail density were used as the unit for cost-effectiveness analysis. After the 15 projects were implemented, there were no snails in 12 areas. The reduction rates of snail areas were 72.22% to 100%. The reduction rates of the snail area and density were both 100% in the areas with digging new ditches to fill up the old ones and building reservoirs. The total cost of 15 projects was 1 450 800 Yuan. The average cost per unit was 0.56 Yuan/m2. After the snail control project by digging new ditches to fill up the old ones was implemented, the costs of snail area and density decreased by one unit were 300 -700 Yuan, by building reservoirs, the costs were 600 -2 600 Yuan, by building fishpond, the costs were 1 200 - 1 500 Yuan, by watershed comprehensive measures, the costs were 900 - 2 700 Yuan. The cost of digging new ditches to fill up the old ones was significantly lower than that of building reservoirs or watershed comprehensive measures, but there was no significant difference between building reservoirs and watershed comprehensive measures. In hilly regions, the implementation of snail control project by environmental modification combined with construction of water conservancy is effective, and the cost-effectiveness of the snail control with digging new ditches to fill up the old ones is excellent.

On the transition from the quantum to the classical regime for massive scalar particles: A spatiotemporal approach

NASA Astrophysics Data System (ADS)

Lusanna, Luca; Pauri, Massimo

2014-08-01

If the classical structure of space-time is assumed to define an a priori scenario for the formulation of quantum theory (QT), the coordinate representation of the solutions of the Schroedinger equation of a quantum system containing one ( N) massive scalar particle has a preferred status. Let us consider all of the solutions admitting a multipolar expansion of the probability density function (and more generally of the Wigner function) around a space-time trajectory to be properly selected. For every normalized solution there is a privileged trajectory implying the vanishing of the dipole moment of the multipolar expansion: it is given by the expectation value of the position operator . Then, the special subset of solutions which satisfy Ehrenfest's Theorem (named thereby Ehrenfest monopole wave functions (EMWF)), have the important property that this privileged classical trajectory is determined by a closed Newtonian equation of motion where the effective force is the Newtonian force plus non-Newtonian terms (of order ħ 2 or higher) depending on the higher multipoles of the probability distribution ρ. Note that the superposition of two EMWFs is not an EMWF, a result to be strongly hoped for, given the possible unwanted implications concerning classical spatial perception. These results can be extended to N-particle systems in such a way that, when N classical trajectories with all the dipole moments vanishing and satisfying Ehrenfest theorem are associated with the normalized wave functions of the N-body system, we get a natural transition from the 3 N-dimensional configuration space to the space-time. Moreover, these results can be extended to relativistic quantum mechanics. Consequently, in suitable states of N quantum particle which are EMWF, we get the "emergence" of corresponding "classical particles" following Newton-like trajectories in space-time. Note that all this holds true in the standard framework of quantum mechanics, i.e. assuming, in particular, the validity of Born's rule and the individual system interpretation of the wave function (no ensemble interpretation). These results are valid without any approximation (like ħ → 0, big quantum numbers, etc.). Moreover, we do not commit ourselves to any specific ontological interpretation of quantum theory (such as, e.g., the Bohmian one). We will argue that, in substantial agreement with Bohr's viewpoint, the macroscopic description of the preparation, certain intermediate steps and the detection of the final outcome of experiments involving massive particles are dominated by these classical "effective" trajectories. This approach can be applied to the point of view of de-coherence in the case of a diagonal reduced density matrix ρ red (an improper mixture) depending on the position variables of a massive particle and of a pointer. When both the particle and the pointer wave functions appearing in ρ red are EMWF, the expectation value of the particle and pointer position variables becomes a statistical average on a classical ensemble. In these cases an improper quantum mixture becomes a classical statistical one, thus providing a particular answer to an open problem of de-coherence about the emergence of classicality.

Extending the range of real time density matrix renormalization group simulations

NASA Astrophysics Data System (ADS)

Kennes, D. M.; Karrasch, C.

2016-03-01

We discuss a few simple modifications to time-dependent density matrix renormalization group (DMRG) algorithms which allow to access larger time scales. We specifically aim at beginners and present practical aspects of how to implement these modifications within any standard matrix product state (MPS) based formulation of the method. Most importantly, we show how to 'combine' the Schrödinger and Heisenberg time evolutions of arbitrary pure states | ψ 〉 and operators A in the evaluation of 〈A〉ψ(t) = 〈 ψ | A(t) | ψ 〉 . This includes quantum quenches. The generalization to (non-)thermal mixed state dynamics 〈A〉ρ(t) =Tr [ ρA(t) ] induced by an initial density matrix ρ is straightforward. In the context of linear response (ground state or finite temperature T > 0) correlation functions, one can extend the simulation time by a factor of two by 'exploiting time translation invariance', which is efficiently implementable within MPS DMRG. We present a simple analytic argument for why a recently-introduced disentangler succeeds in reducing the effort of time-dependent simulations at T > 0. Finally, we advocate the python programming language as an elegant option for beginners to set up a DMRG code.