Acoustic profilometry of interphases in epoxy due to segregation and diffusion using Brillouin microscopy

Energy Technology Data Exchange (ETDEWEB)

Mueller, U; Bactavatchalou, R; Baller, J; Philipp, M; Sanctuary, R; Zielinski, B; Krueger, J K [Laboratoire de Physique des Materiaux, Universite du Luxembourg, 162A, Avenue de la Faiencerie, L-1115 Luxembourg (Luxembourg); Alnot, P; Possart, W [Laboratoire Europeen de Recherche Universitaire Saarland-Lorraine (Germany)], E-mail: mail@tauron.de

2008-02-15

Reactive network forming polymer systems like epoxies are of huge technological interest because of their adhesive properties based on specific interactions with a large variety of materials. These specific interactions alter the morphology of the epoxy within areas determined by the correlation length of these interactions. The changed morphology leads to interphases with altered (mechanical) properties. Besides these surface-induced interphases, bulk interphases do occur due to segregation, crystallization, diffusion, etc. A new experimental technique to characterize such mechanical interphases is {mu}-Brillouin spectroscopy ({mu}-BS). With {mu}-BS, we studied interphases and their formation in epoxies due to segregation of the constituent components and due to selective diffusion of one component. In the latter case, we will demonstrate the influence of changing the boundary conditions of the diffusion process on the shape of the interphase.

Frequency of chromosome 17 aneuploidy in primary and recurrent pterygium by interphase-fluorescence in situ hybridization.

Science.gov (United States)

Kamis, Umit; Kerimoglu, Hurkan; Ozkagnici, Ahmet; Acar, Hasan

2006-01-01

To investigate chromosome 17 numerical aberrations by using fluorescence in situ hybridization (FISH) in pterygia and to find out whether there is any association between chromosome 17 aneuploidy and recurrent pterygia. Pterygium tissue samples were taken from 21 patients by surgical excision. Eighteen of them had primary and 3 had recurrent pterygium. Peripheral whole blood interphase cells obtained from 11 healthy subjects were assigned as control group. The cells from pterygium tissue and peripheral blood were incubated with a hypotonic solution and fixed in order to obtain interphase nuclei. FISH analysis with chromosome-17-specific alpha-satellite DNA probe was performed on both the interphase nuclei of pterygium tissue (of patients) and peripheral whole blood cells of controls. The mean percentage of chromosome 17 aneuploidy was 4.71% for the pterygia group and 4.41% for the controls. No significant difference of chromosome 17 aneuploidy was observed between the patients and the controls. When the group of patients with recurrences was compared with the group without recurrences, there was a significant difference in the frequency of chromosome 17 aneuploidy (U = 17, p = 0.029). Chromosome 17 aneuploidy is probably not an important factor in the formation of pterygium, but it may be related to recurrence.

Evolution of LiFePO4 thin films interphase with electrolyte

Science.gov (United States)

Dupré, N.; Cuisinier, M.; Zheng, Y.; Fernandez, V.; Hamon, J.; Hirayama, M.; Kanno, R.; Guyomard, D.

2018-04-01

Many parameters may control the growth and the characteristics of the interphase, such as surface structure and morphology, structural defects, grain boundaries, surface reactions, etc. However, polycrystalline surfaces contain these parameters simultaneously, resulting in a quite complicated system to study. Working with model electrode surfaces using crystallographically oriented crystalline thin films appears as a novel and unique approach to understand contributions of preferential orientation and rugosity of the surface. In order to rebuild the interphase architecture along electrochemical cycling, LiFePO4 epitaxial films offering ideal 2D (100) interfaces are here investigated through the use of non-destructive depth profiling by Angular Resolved X-ray Photoelectron Spectroscopy (ARXPS). The composition and structure of the interphase is then monitored upon cycling for samples stopped at the end of charge and discharge for various numbers of cycles, and discussed in the light of combined XPS and X-ray reflectivity (XRR) measurements. Such an approach allows describing the interphase evolution on a specific model LiFePO4 crystallographic orientation and helps understanding the nature and evolution of the LiFePO4/electrolyte interphase forming on the surface of LiFePO4 poly-crystalline powder.

Highways for ions in polymers - 3D–imaging of electrochemical interphase formation

International Nuclear Information System (INIS)

Wesp, Veronika; Zakel, Julia; Schäfer, Martin; Paulus, Ilka; Greiner, Andreas; Weitzel, Karl-Michael

2015-01-01

Graphical abstract: Display Omitted -- Abstract: The formation of a cesium interphase in-between a polymer film and a platinum electrode has been initiated by low energy bombardment induced ion transport. To this end two different samples of a poly(p-xylylene)(PPX) film, deposited on a platinum electrode have been bombarded by a low energy cesium ion beam. Ions are transported through the film according to the laws of electro-diffusion. They are neutralized at the interface between the PPX film and the metal electrode. Consequently, a cesium interphase is formed. 3D imaging of the interphase by means of time-of-flight secondary ion mass spectrometry (ToF-SIMS) reveals a correlation between structural characteristics of the interphase and conduction properties of the PPX film. The bombardment of PPX films consisting of a homogenous network leads to the formation of a uniform interphase. The bombardment of PPX films with non-intermittent pathways (NIPs) for the transport of ions leads to the formation of cesium islands which ultimately spread out laterally leading to a non-uniform interphase behind the PPX film. This picture is supported by measurements of the ionic conductivity which differs characteristically for the two kinds of PPX films

Bands and chromosome arrangement in interphase nuclei

International Nuclear Information System (INIS)

Bianchi, N.O.; Bianchi, M.A.; Matayoshi, T.

1977-01-01

Chromosomes from the vole mouse Akodon dolores and from laboratory mouse showed the presence of G-bands after 3 minutes digestion with trypsin and Giemsa stain. Simultaneously, 30- to 40% of the interphase nuclei exhibited a dark ring parallel to the nuclear contour and a radial array of the chromatin in the internal and external regions of the ring. The origin and meaning of this ring image was analyzed by combining progressive trypsinizations with other methods such as C-banding procedures, autoradiography with 3 HTdR, staining with quinacrine mustard and 33258 Hoechst fluorochromes. Moreover, the presence of the dark ring was also investigated in cells treated with actinomycin and in control cells not subjected to any treatment. The results obtained allowed to assume that in interphase nuclei the chromosomes have chromatin bridges which connect the dark G-bands and that these bridges are probably involved in maintaining an ordered architecture of the nucleus with fixed chromosome positions in regard to the nuclear envelope and in regard to other chromosomes. Trypsinization produces a disruption of the interphase chromatin arrangement and the subsequent appearance of a dark ring formed by the combination of constitutive heterochromatin and dark G-bands. (auth.)

An artificial interphase enables reversible magnesium chemistry in carbonate electrolytes

Energy Technology Data Exchange (ETDEWEB)

Son, Seoung-Bum; Gao, Tao; Harvey, Steve P.; Steirer, K. Xerxes; Stokes, Adam; Norman, Andrew; Wang, Chunsheng; Cresce, Arthur; Xu, Kang; Ban, Chunmei

2018-04-02

Magnesium-based batteries possess potential advantages over their lithium counterparts. However, reversible Mg chemistry requires a thermodynamically stable electrolyte at low potential, which is usually achieved with corrosive components and at the expense of stability against oxidation. In lithium-ion batteries the conflict between the cathodic and anodic stabilities of the electrolytes is resolved by forming an anode interphase that shields the electrolyte from being reduced. This strategy cannot be applied to Mg batteries because divalent Mg2+ cannot penetrate such interphases. Here, we engineer an artificial Mg2+-conductive interphase on the Mg anode surface, which successfully decouples the anodic and cathodic requirements for electrolytes and demonstrate highly reversible Mg chemistry in oxidation-resistant electrolytes. The artificial interphase enables the reversible cycling of a Mg/V2O5 full-cell in the water-containing, carbonate-based electrolyte. This approach provides a new avenue not only for Mg but also for other multivalent-cation batteries facing the same problems, taking a step towards their use in energy-storage applications.

An artificial interphase enables reversible magnesium chemistry in carbonate electrolytes

Science.gov (United States)

Son, Seoung-Bum; Gao, Tao; Harvey, Steve P.; Steirer, K. Xerxes; Stokes, Adam; Norman, Andrew; Wang, Chunsheng; Cresce, Arthur; Xu, Kang; Ban, Chunmei

2018-05-01

Magnesium-based batteries possess potential advantages over their lithium counterparts. However, reversible Mg chemistry requires a thermodynamically stable electrolyte at low potential, which is usually achieved with corrosive components and at the expense of stability against oxidation. In lithium-ion batteries the conflict between the cathodic and anodic stabilities of the electrolytes is resolved by forming an anode interphase that shields the electrolyte from being reduced. This strategy cannot be applied to Mg batteries because divalent Mg2+ cannot penetrate such interphases. Here, we engineer an artificial Mg2+-conductive interphase on the Mg anode surface, which successfully decouples the anodic and cathodic requirements for electrolytes and demonstrate highly reversible Mg chemistry in oxidation-resistant electrolytes. The artificial interphase enables the reversible cycling of a Mg/V2O5 full-cell in the water-containing, carbonate-based electrolyte. This approach provides a new avenue not only for Mg but also for other multivalent-cation batteries facing the same problems, taking a step towards their use in energy-storage applications.

Cell-fusion method to visualize interphase nuclear pore formation.

Science.gov (United States)

Maeshima, Kazuhiro; Funakoshi, Tomoko; Imamoto, Naoko

2014-01-01

In eukaryotic cells, the nucleus is a complex and sophisticated organelle that organizes genomic DNA to support essential cellular functions. The nuclear surface contains many nuclear pore complexes (NPCs), channels for macromolecular transport between the cytoplasm and nucleus. It is well known that the number of NPCs almost doubles during interphase in cycling cells. However, the mechanism of NPC formation is poorly understood, presumably because a practical system for analysis does not exist. The most difficult obstacle in the visualization of interphase NPC formation is that NPCs already exist after nuclear envelope formation, and these existing NPCs interfere with the observation of nascent NPCs. To overcome this obstacle, we developed a novel system using the cell-fusion technique (heterokaryon method), previously also used to analyze the shuttling of macromolecules between the cytoplasm and the nucleus, to visualize the newly synthesized interphase NPCs. In addition, we used a photobleaching approach that validated the cell-fusion method. We recently used these methods to demonstrate the role of cyclin-dependent protein kinases and of Pom121 in interphase NPC formation in cycling human cells. Here, we describe the details of the cell-fusion approach and compare the system with other NPC formation visualization methods. Copyright © 2014 Elsevier Inc. All rights reserved.

The mechanism of radiation-induced interphase death of lymphoid cells: A new hypothesis

International Nuclear Information System (INIS)

Eidus, L.K.; Korystov, Yu.N.; Dobrovinskaja, O.R.; Shaposhnikova, V.V.

1990-01-01

The interphase death of irradiated rat thymocytes depends on their concentration during postirradiation incubation. The kinetics of pycnosis and cell death determined with the trypan blue exclusion test in the samples with the highest cell concentration (1-2 x 10(7) cells/ml) is consistent with the data available in the literature, whereas the samples with the lowest concentration (2 x 10(5) cells/ml) undergo almost no pycnosis and death after irradiation with doses up to 50 Gy. On the basis of these results, we suggest a new mechanism of interphase death involving an interaction between irradiated thymocytes and the fraction of thymus cells possessing cytocidal activity. The observed correlation between the cytocidal activity and interphase death of thymocytes from animals of different ages favors our mechanism. It was found that the inhibitors which prevent the conjugation of killer cells and their targets do not influence interphase death, while the substances which block the secretion of cytotoxic factors or their action on the target membrane do protect from interphase death. Thus we suggest that the irradiation activates the killer cells to secrete some cytotoxic factors which induce pycnosis and interphase death of thymocytes

Electrochemical Interphases for High-Energy Storage Using Reactive Metal Anodes

KAUST Repository

Wei, Shuya

2017-12-11

Conspectus Stable electrochemical interphases play a critical role in regulating transport of mass and charge in all electrochemical energy storage (EES) systems. In state-of-the-art rechargeable lithium ion batteries, they are rarely formed by design but instead spontaneously emerge from electrochemical degradation of electrolyte and electrode components. High-energy secondary batteries that utilize reactive metal anodes (e.g., Li, Na, Si, Sn, Al) to store large amounts of charge by alloying and/or electrodeposition reactions introduce fundamental challenges that require rational design in order to stabilize the interphases. Chemical instability of the electrodes in contact with electrolytes, morphological instability of the metal–electrolyte interface upon plating and stripping, and hydrodynamic-instability-induced electroconvection of the electrolyte at high currents are all known to cause metal electrode–electrolyte interfaces to continuously evolve in morphology, uniformity, and composition. Additionally, metal anodes undergo large changes in volume during lithiation and delithiation, which means that even in the rare cases where spontaneously formed solid electrode–electrolyte interphases (SEIs) are in thermodynamic equilibrium with the electrode, the SEI is under dynamic strain, which inevitably leads to cracking and/or rupture during extended battery cycling. There is an urgent need for interphases that are able to overcome each of these sources of instability with minimal losses of electrolyte and electrode components. Complementary chemical synthesis strategies are likewise urgently needed to create self-limited and mechanically durable SEIs that are able to flex and shrink to accommodate volume change. These needs are acute for practically relevant cells that cannot utilize large excesses of anode and electrolyte as employed in proof-of-concept-type experiments reported in the scientific literature. This disconnect between practical needs and

Molecular dynamics with deterministic and stochastic numerical methods

CERN Document Server

Leimkuhler, Ben

2015-01-01

This book describes the mathematical underpinnings of algorithms used for molecular dynamics simulation, including both deterministic and stochastic numerical methods. Molecular dynamics is one of the most versatile and powerful methods of modern computational science and engineering and is used widely in chemistry, physics, materials science and biology. Understanding the foundations of numerical methods means knowing how to select the best one for a given problem (from the wide range of techniques on offer) and how to create new, efficient methods to address particular challenges as they arise in complex applications.  Aimed at a broad audience, this book presents the basic theory of Hamiltonian mechanics and stochastic differential equations, as well as topics including symplectic numerical methods, the handling of constraints and rigid bodies, the efficient treatment of Langevin dynamics, thermostats to control the molecular ensemble, multiple time-stepping, and the dissipative particle dynamics method...

Role of Interphase in the Mechanical Behavior of Silica/Epoxy Resin Nanocomposites

Directory of Open Access Journals (Sweden)

Yi Hua

2015-06-01

Full Text Available A nanoscale representative volume element has been developed to investigate the effect of interphase geometry and property on the mechanical behavior of silica/epoxy resin nanocomposites. The role of interphase–matrix bonding was also examined. Results suggested that interphase modulus and interfacial bonding conditions had significant influence on the effective stiffness of nanocomposites, while its sensitivities with respect to both the thickness and the gradient property of the interphase was minimal. The stiffer interphase demonstrated a higher load-sharing capacity, which also increased the stress distribution uniformity within the resin nanocomposites. Under the condition of imperfect interfacial bonding, the effective stiffness of nanocomposites was much lower, which was in good agreement with the documented experimental observations. This work could shed some light on the design and manufacturing of resin nanocomposites.

Prediction of elastic properties for polymer-particle nanocomposites exhibiting an interphase

International Nuclear Information System (INIS)

Deng Fei; Van Vliet, Krystyn J

2011-01-01

Particle-polymer nanocomposites often exhibit mechanical properties described poorly by micromechanical models that include only the particle and matrix phases. Existence of an interfacial region between the particle and matrix, or interphase, has been posited and indirectly demonstrated to account for this effect. Here, we present a straightforward analytical approach to estimate effective elastic properties of composites comprising particles encapsulated by an interphase of finite thickness and distinct elastic properties. This explicit solution can treat nanocomposites that comprise either physically isolated nanoparticles or agglomerates of such nanoparticles; the same framework can also treat physically isolated nanoparticle aggregates or agglomerates of such aggregates. We find that the predicted elastic moduli agree with experiments for three types of particle-polymer nanocomposites, and that the predicted interphase thickness and stiffness of carbon black-rubber nanocomposites are consistent with measured values. Finally, we discuss the relative influence of the particle-polymer interphase thickness and stiffness to identify maximum possible changes in the macroscale elastic properties of such materials.

[Chromomeric organization of interphase chromosomes in Drosophila melanogaster].

Science.gov (United States)

Zhuimulev, I F; Beliaeva, E S; Zykova, T Iu; Semeshin, V F; Demakov, S A; Demakova, O V; Goncharov, F P; Khoroshko, V A; Boldyreva, L V; Kokoza, E B; Pokholkiova, G V

2013-01-01

As a result of treatment of bioinformatic data on the genome localization of structural proteins, histone modifications, DNase-hypersensitive regions, replication origins (taken from modENCODE) and their cytological localization to polytene chromosome structures, it is shown here that two types of interphase chromosomes -polytene chromosomes from salivary glands and from mitotically dividing cells cultures - demonstrate identical pictures of interband/band, i. e. the same localization and length on physical map and the same sets of proteins. In the interbands of both chromosome types we find the proteins that control initiation of transcription (RNA-polymerase II, transcription factors), replication (ORC2) as well as proteins modifying nucleosome structure (WDS, NURF) and proteins of insulators (BEAF). The nucleosome density and H1 histone concentration in the interbands are depleted; localization of DNase-hypersensitive regions corresponds strictly to the interbands. So, we conclude that both polytene and cell line interphase chromosomes are arranged according to general principle and polytene chromosomes represent precise model of interphase chromosomes. The interbands play a critical role in the initiation of transcription and replication. The interbands of interphase chromosomes are the sites of 5' parts of genes, while the 3' gene ends are located in the adjacent bands. The constancy of interbands decondensation results in the conclusion that the "interbands" genes are constantly active, i. e. they contain "house-keeping" genes. The large late replicating bands contain genes that do not have direct contact to the adjoining interbands are usually polygenic and contain tissue-specific genes.

Quantitative Study of Interface/Interphase in Epoxy/Graphene-Based Nanocomposites by Combining STEM and EELS.

Science.gov (United States)

Liu, Yu; Hamon, Ann-Lenaig; Haghi-Ashtiani, Paul; Reiss, Thomas; Fan, Benhui; He, Delong; Bai, Jinbo

2016-12-14

A quantitative study of the interphase and interface of graphene nanoplatelets (GNPs)/epoxy and graphene oxide (GO)/epoxy was carried out by combining scanning transmission electron microscopy (STEM) and electron energy-loss spectroscopy (EELS). The interphase regions between GNPs and epoxy matrix were clearly identified by the discrepancy of the plasmon peak positions in the low energy-loss spectra due to different valence electron densities. The spectrum acquisitions were carried out along lines across the interface. An interphase thickness of 13 and 12.5 nm was measured for GNPs/epoxy and GO/epoxy, respectively. The density of the GNPs/epoxy interphase was 2.89% higher than that of the epoxy matrix. However, the density of the GO/epoxy interphase was 1.37% lower than that of the epoxy matrix. The interphase layer thickness measured in this work is in good agreement with the transition layer theory, which proposed an area with modulus linearly varying across a finite width. The results provide an insight into the interphase for carbon-based polymer composites that can help to design the functionalization of nanofillers to improve the composite properties.

How Solid-Electrolyte Interphase Forms in Aqueous Electrolytes.

Science.gov (United States)

Suo, Liumin; Oh, Dahyun; Lin, Yuxiao; Zhuo, Zengqing; Borodin, Oleg; Gao, Tao; Wang, Fei; Kushima, Akihiro; Wang, Ziqiang; Kim, Ho-Cheol; Qi, Yue; Yang, Wanli; Pan, Feng; Li, Ju; Xu, Kang; Wang, Chunsheng

2017-12-27

Solid-electrolyte interphase (SEI) is the key component that enables all advanced electrochemical devices, the best representative of which is Li-ion battery (LIB). It kinetically stabilizes electrolytes at potentials far beyond their thermodynamic stability limits, so that cell reactions could proceed reversibly. Its ad hoc chemistry and formation mechanism has been a topic under intensive investigation since the first commercialization of LIB 25 years ago. Traditionally SEI can only be formed in nonaqueous electrolytes. However, recent efforts successfully transplanted this concept into aqueous media, leading to significant expansion in the electrochemical stability window of aqueous electrolytes from 1.23 V to beyond 4.0 V. This not only made it possible to construct a series of high voltage/energy density aqueous LIBs with unprecedented safety, but also brought high flexibility and even "open configurations" that have been hitherto unavailable for any LIB chemistries. While this new class of aqueous electrolytes has been successfully demonstrated to support diversified battery chemistries, the chemistry and formation mechanism of the key component, an aqueous SEI, has remained virtually unknown. In this work, combining various spectroscopic, electrochemical and computational techniques, we rigorously examined this new interphase, and comprehensively characterized its chemical composition, microstructure and stability in battery environment. A dynamic picture obtained reveals how a dense and protective interphase forms on anode surface under competitive decompositions of salt anion, dissolved ambient gases and water molecule. By establishing basic laws governing the successful formation of an aqueous SEI, the in-depth understanding presented in this work will assist the efforts in tailor-designing better interphases that enable more energetic chemistries operating farther away from equilibria in aqueous media.

A novel approach to determine the interphase transformer inductance of 18 pulse rectifiers

International Nuclear Information System (INIS)

Sefa, Ibrahim; Altin, Necmi

2009-01-01

The interphase transformer inductance seriously affects the performance of 18 pulse rectifiers. Low inductance values cause non-characteristic harmonics whereas high inductance values increase the rectifier cost and size. Hence, determination of the interphase transformer inductance value is an important problem in the design of 18 pulse rectifiers. In this paper, an approach to determine the optimum inductance value of an interphase transformer is proposed and a practical formula is introduced. The proposed approach has been validated with simulation and experimental studies carried out with designed capacitive loaded autotransformer based 18 pulse rectifier for different IPT inductance values at different load levels. Experimental and simulation results show that cost effective interphase transformer inductance value can be determined with the proposed approach and this value reduces the line current harmonics and improves power factor drastically.

A novel bi-protein bio-interphase of cytochrome c and glucose oxidase: Electron transfer and electrocatalysis

International Nuclear Information System (INIS)

Song, Yonghai; Liu, Hongyu; Wang, Yu; Wang, Li

2013-01-01

Graphical abstract: Glucose oxidase (GOD) and cytochrome c (Cyt c) were co-entrapped in the poly(diallyldimethylammonium chloride)–graphene nanosheets–gold nanoparticles (PDDA–Gp–AuNPs) nanocomposites modified glassy carbon electrode. Electron transfer and electrocatalysis of the novel bi-protein bio-interphase were investigated. The bio-interphase developed here not only successfully achieved DET of GOD, but also showed great potential for the fabrication of novel glucose biosensors with linear response up to 18 mM. Highlights: ► A bio-interphase composed of cytochrome c and glucose oxidase was developed. ► The electron transfer in the bio-interphase was investigated. ► Electrocatalytic performances of bio-interphase were explored. ► The bio-interphase exhibited good electrocatalytic response glucose. - Abstract: Glucose oxidase (GOD) and cytochrome c (Cyt c) were co-entrapped in the poly(diallyldimethylammonium chloride)–graphene nanosheets–gold nanoparticles (PDDA–Gp–AuNPs) hybrid nanocomposites modified glassy carbon electrode to prepare a novel bi-protein bio-interphase. Electron transfer and electrocatalysis of the bi-protein bio-interphase were investigated in detail. The results showed that the PDDA–Gp–AuNPs nanocomposites accelerated the electron transfer between proteins and electrode. The bi-protein exhibited effective direct electron transfer (DET) reaction with an apparent rate constant (k s ) of 2.36 s −1 . The optimal molar ratio and total amount of Cyt c and GOD in the bio-interphase for DET of GOD was estimated to be about 3:1 and 1.40 nmol, respectively. The bi-protein bio-interphase could be used to detect glucose based on the consumption of O 2 with the oxidation of glucose catalyzed by GOD. The resulted biosensor exhibits wide linear range from 2.0 to 18.0 mM. Thus, this study not only successfully achieved DET of GOD, but also constructed a novel biosensor for glucose detection

The structure of chromosom 5 in interphase-nucleii of HeLa-cells

OpenAIRE

Claussen, Jan

2010-01-01

In order to examine the structure of chromosoms during the interphase HeLa-cells were synchronised and preperated. In further steps visulaised we the chromosom5 with help of multicour-banding. It could be showed that the chromosom 5 has a similar structure during the interphase as a metaphase-chromosom.

Interphase and particle dispersion correlations in polymer nanocomposites

Science.gov (United States)

Senses, Erkan

Particle dispersion in polymer matrices is a major parameter governing the mechanical performance of polymer nanocomposites. Controlling particle dispersion and understanding aging of composites under large shear and temperature variations determine the processing conditions and lifetime of composites which are very important for diverse applications in biomedicine, highly reinforced materials and more importantly for the polymer composites with adaptive mechanical responses. This thesis investigates the role of interphase layers between particles and polymer matrices in two bulk systems where particle dispersion is altered upon deformation in repulsive composites, and good-dispersion of particles is retained after multiple oscillatory shearing and aging cycles in attractive composites. We demonstrate that chain desorption and re-adsorption processes in attractive composites under shear can effectively enhance the bulk microscopic mechanical properties, and long chains of adsorbed layers lead to a denser entangled interphase layer. We further designed experiments where particles are physically adsorbed with bimodal lengths of homopolymer chains to underpin the entanglement effect in interphases. Bimodal adsorbed chains are shown to improve the interfacial strength and used to modulate the elastic properties of composites without changing the particle loading, dispersion state or polymer conformation. Finally, the role of dynamic asymmetry (different mobilities in polymer blends) and chemical heterogeneity in the interphase layer are explored in systems of poly(methyl methacrylate) adsorbed silica nanoparticles dispersed in poly(ethylene oxide) matrix. Such nanocomposites are shown to exhibit unique thermal-stiffening behavior at temperatures above glass transitions of both polymers. These interesting findings suggest that the mobility of the surface-bound polymer is essential for reinforcement in polymer nanocomposites, contrary to existing glassy layer theories

Biopolymeric nanocomposites with enhanced interphases.

Science.gov (United States)

Yin, Yi; Hu, Kesong; Grant, Anise M; Zhang, Yuhong; Tsukruk, Vladimir V

2015-10-06

Ultrathin and robust nanocomposite membranes were fabricated by incorporating graphene oxide (GO) sheets into a silk fibroin (SF) matrix by a dynamic spin-assisted layer-by-layer assembly (dSA-LbL). We observed that in contrast to traditional SA-LbL reported earlier fast solution removal during dropping of solution on constantly spinning substrates resulted in largely unfolded biomacromolecules with enhanced surface interactions and suppressed nanofibril formation. The resulting laminated nanocomposites possess outstanding mechanical properties, significantly exceeding those previously reported for conventional LbL films with similar composition. The tensile modulus reached extremely high values of 170 GPa, which have never been reported for graphene oxide-based nanocomposites, the ultimate strength was close to 300 MPa, and the toughness was above 3.4 MJ m(-3). The failure modes observed for these membranes suggested the self-reinforcing mechanism of adjacent graphene oxide sheets with strong 2 nm thick silk interphase composed mostly from individual backbones. This interphase reinforcement leads to the effective load transfer between the graphene oxide components in reinforced laminated nanocomposite materials with excellent mechanical strength that surpasses those known today for conventional flexible laminated carbon nanocomposites from graphene oxide and biopolymer components.

Numerical computation of molecular integrals via optimized (vectorized) FORTRAN code

International Nuclear Information System (INIS)

Scott, T.C.; Grant, I.P.; Saunders, V.R.

1997-01-01

The calculation of molecular properties based on quantum mechanics is an area of fundamental research whose horizons have always been determined by the power of state-of-the-art computers. A computational bottleneck is the numerical calculation of the required molecular integrals to sufficient precision. Herein, we present a method for the rapid numerical evaluation of molecular integrals using optimized FORTRAN code generated by Maple. The method is based on the exploitation of common intermediates and the optimization can be adjusted to both serial and vectorized computations. (orig.)

The properties of the wood-polystyrene interphase determined by inverse gas chromatography

Science.gov (United States)

John Simonsen; Zhenqiu Hong; Timothy G. Rials

1997-01-01

The properties of the interphase in wood-polymer composites are important determinants of the properties of the final composite. This study used inverse gas chromatography (IGC) to measure interphasal properties of composites of polystyrene and two types of wood fiber fillers and an inoranic substrate (CW) with varying amounts of surface coverage of polystyrene. Glass...

Low dose irradiation performance of SiC interphase SiC/SiC composites

International Nuclear Information System (INIS)

Snead, L.L.; Lowden, R.A.; Strizak, J.; More, K.L.; Eatherly, W.S.; Bailey, J.; Williams, A.M.; Osborne, M.C.; Shinavski, R.J.

1998-01-01

Reduced oxygen Hi-Nicalon fiber reinforced composite SiC materials were densified with a chemically vapor infiltrated (CVI) silicon carbide (SiC) matrix and interphases of either 'porous' SiC or multilayer SiC and irradiated to a neutron fluence of 1.1 x 10 25 n m -2 (E>0.1 MeV) in the temperature range of 260 to 1060 C. The unirradiated properties of these composites are superior to previously studied ceramic grade Nicalon fiber reinforced/carbon interphase materials. Negligible reduction in the macroscopic matrix microcracking stress was observed after irradiation for the multilayer SiC interphase material and a slight reduction in matrix microcracking stress was observed for the composite with porous SiC interphase. The reduction in strength for the porous SiC interfacial material is greatest for the highest irradiation temperature. The ultimate fracture stress (in four point bending) following irradiation for the multilayer SiC and porous SiC interphase materials was reduced by 15% and 30%, respectively, which is an improvement over the 40% reduction suffered by irradiated ceramic grade Nicalon fiber materials fabricated in a similar fashion, though with a carbon interphase. The degradation of the mechanical properties of these composites is analyzed by comparison with the irradiation behavior of bare Hi-Nicalon fiber and Morton chemically vapor deposited (CVD) SiC. It is concluded that the degradation of these composites, as with the previous generation ceramic grade Nicalon fiber materials, is dominated by interfacial effects, though the overall degradation of fiber and hence composite is reduced for the newer low-oxygen fiber. (orig.)

Metallicity at interphase boundaries due to polar catastrophe induced by charge density discontinuity

KAUST Repository

Albar, Arwa

2018-02-09

The electronic properties of interphase boundaries are of basic importance for most materials, particularly when those properties deviate strongly from the bulk behavior. We introduce a mechanism that can result in metallicity at stoichiometric interphase boundaries between semiconductors based on the idea of polar catastrophe, which is usually considered only in the context of heterostructures. To this end, we perform ab initio calculations within density functional theory to investigate the electronic states at stoichiometric SnO/SnO2 (110) interphase boundaries. In this system, one would not expect polar catastrophe to have a role according to state-of-the-art theory because the interface lacks formal charge discontinuity. However, we observe the formation of a hole gas between the semiconductors SnO and SnO2. To explain these findings, we provide a generalized theory based on the idea that the charge density discontinuity between SnO and SnO2, a consequence of lattice mismatch, drives a polar catastrophe scenario. As a result, SnO/SnO2 (110) interphase boundaries can develop metallicity depending on the grain size. The concept of metallicity due to polar catastrophe induced by charge density discontinuity is of general validity and applies to many interphase boundaries with lattice mismatch.

Influence of the Processing Parameters on the Fiber-Matrix-Interphase in Short Glass Fiber-Reinforced Thermoplastics

Directory of Open Access Journals (Sweden)

Anna Katharina Sambale

2017-06-01

Full Text Available The interphase in short fiber thermoplastic composites is defined as a three-dimensional, several hundred nanometers-wide boundary region at the interface of fibers and the polymer matrix, exhibiting altered mechanical properties. This region is of key importance in the context of fiber-matrix adhesion and the associated mechanical strength of the composite material. An interphase formation is caused by morphological, as well as thermomechanical processes during cooling of the plastic melt close to the glass fibers. In this study, significant injection molding processing parameters are varied in order to investigate the influence on the formation of an interphase and the resulting mechanical properties of the composite. The geometry of the interphase is determined using nano-tribological techniques. In addition, the influence of the glass fiber sizing on the geometry of the interphase is examined. Tensile tests are used in order to determine the resulting mechanical properties of the produced short fiber composites. It is shown that the interphase width depends on the processing conditions and can be linked to the mechanical properties of the short fiber composite.

Synaptonemal complexes at premeiotic interphase in the mouse spermatocyte

International Nuclear Information System (INIS)

Grell, R.F.; Oakberg, E.F.; Generoso, E.E.

1980-01-01

Male mice were injected intraperitoneally with 125 μCi(1 Ci = 3.7 x 10 10 becquerels) of [ 3 H]thymidine at 1-h intervals and killed 1 h after the second injection. Testes were prepared for bright-field and electron microscopic autoradiography. Primary spermatocytes, identified by light microscopy to be at the premeiotic interphase stage, were found to be heavily labeled. Electron microscopic examination disclosed the coincidental occurrence of synaptonemal complexes and label within the nuclei of premeiotic interphase spermatocytes, indicating synapses of homologues had begun during the S phase. The significance of this finding for the traditional view of meiosis is discussed

Simultaneous scoring of 10 chromosomes (9,13,14,15,16,18,21,22,X, and Y) in interphase nuclei by using spectral imaging

Science.gov (United States)

Fung, Jingly; Weier, Heinz-Ulli G.; Goldberg, James D.; Pedersen, Roger A.

1999-06-01

Numerical aberrations involving parts of or entire chromosomes have detrimental effects on mammalian embryonic, and perinatal development. Only few fetuses with chromosomal imbalances survive to term, and their abnormalities lead to stillbirth or cause severely altered phenotypes in the offspring (such as trisomies involving chromosomes 13, 18, 21, and anomalies of X, and Y). Because aneuploidy of any of the 24 chromosomes will have significant consequences, an optimized preimplantation and prenatal genetic diagnosis (PGD) test will score all the chromosomes. Since most cells to be analyzed will be in interphase rather than metaphase, we developed a rapid procedure for the analysis of interphase cells such as lymphocytes, amniocytes, or early embryonic cells (blastomeres). Our approach was based on in situ hybridization of chromosome-specific non-isotopically labeled DNA probes and Spectral Imaging. The Spectral Imaging system uses an interferometer instead of standard emission filters in a fluorescence microscope to record high resolution spectra from fluorescently stained specimens. This bio-imaging system combines the techniques of fluorescence optical microscopy, charged coupled device imaging, Fourier spectroscopy, light microscopy, and powerful analysis software. The probe set used here allowed simultaneous detection of 10 chromosomes (9, 13, 14, 15, 16, 18, 21, 22, X, Y) in interphase nuclei. Probes were obtained commercially or prepared in-house. Following 16 - 40 h hybridization to interphase cells and removal of unbound probes, image spectra (range 450 - 850 nm, resolution 10 nm) were recorded and analyzed using an SD200 Spectral Imaging system (ASI, Carlsbad, CA). Initially some amniocytes were unscoreable due to their thickness, and fixation protocols had to be modified to achieve satisfactory results. In summary, this study shows the simultaneous detection of at least 10 different chromosomes in interphase cells using a novel approach for multi

Imaging the interphase of carbon fiber composites using transmission electron microscopy: Preparations by focused ion beam, ion beam etching, and ultramicrotomy

Directory of Open Access Journals (Sweden)

Wu Qing

2015-10-01

Full Text Available Three sample preparation techniques, focused ion beam (FIB, ion beam (IB etching, and ultramicrotomy (UM were used in comparison to analyze the interphase of carbon fiber/epoxy composites using transmission electron microscopy. An intact interphase with a relatively uniform thickness was obtained by FIB, and detailed chemical analysis of the interphase was investigated by electron energy loss spectroscopy. It shows that the interphase region is 200 nm wide with an increasing oxygen-to-carbon ratio from 10% to 19% and an almost constant nitrogen-to-carbon ratio of about 3%. However, gallium implantation of FIB tends to hinder fine structure analysis of the interphase. For IB etching, the interphase region is observed with transition morphology from amorphous resin to nano-crystalline carbon fiber, but the uneven sample thickness brings difficulty for quantitative chemical analysis. Moreover, UM tends to cause damage and/or deformation on the interphase. These results are meaningful for in-depth understanding on the interphase characteristic of carbon fiber composites.

Actin and Arp2/3 localize at the centrosome of interphase cells

Energy Technology Data Exchange (ETDEWEB)

Hubert, Thomas; Vandekerckhove, Joel; Gettemans, Jan, E-mail: jan.gettemans@vib-ugent.be

2011-01-07

Research highlights: {yields} Actin was detected at the centrosome with the anti-actin antibody 1C7 that recognizes antiparallel ('lower dimer') actin dimers. {yields} Centrosomal actin was found in interphase but not mitotic MDA-MB-231 cells. {yields} Neither the anti-actin antibody C4 that binds to globular, monomer actin, nor the anti-actin antibody 2G2 that recognizes the nuclear conformation of actin detect actin at the centrosome. {yields} The Arp2/3 complex transiently localizes at the pericentriolar matrix but not at the centrioles of interphase HEK 293T cells. -- Abstract: Although many actin binding proteins such as cortactin and the Arp2/3 activator WASH localize at the centrosome, the presence and conformation of actin at the centrosome has remained elusive. Here, we report the localization of actin at the centrosome in interphase but not in mitotic MDA-MB-231 cells. Centrosomal actin was detected with the anti-actin antibody 1C7 that recognizes antiparallel ('lower dimer') actin dimers. In addition, we report the transient presence of the Arp2/3 complex at the pericentriolar matrix but not at the centrioles of interphase HEK 293T cells. Overexpression of an Arp2/3 component resulted in expansion of the pericentriolar matrix and selective accumulation of the Arp2/3 component in the pericentriolar matrix. Altogether, we hypothesize that the centrosome transiently recruits Arp2/3 to perform processes such as centrosome separation prior to mitotic entry, whereas the observed constitutive centrosomal actin staining in interphase cells reinforces the current model of actin-based centrosome reorientation toward the leading edge in migrating cells.

Actin and Arp2/3 localize at the centrosome of interphase cells

International Nuclear Information System (INIS)

Hubert, Thomas; Vandekerckhove, Joel; Gettemans, Jan

2011-01-01

Research highlights: → Actin was detected at the centrosome with the anti-actin antibody 1C7 that recognizes antiparallel ('lower dimer') actin dimers. → Centrosomal actin was found in interphase but not mitotic MDA-MB-231 cells. → Neither the anti-actin antibody C4 that binds to globular, monomer actin, nor the anti-actin antibody 2G2 that recognizes the nuclear conformation of actin detect actin at the centrosome. → The Arp2/3 complex transiently localizes at the pericentriolar matrix but not at the centrioles of interphase HEK 293T cells. -- Abstract: Although many actin binding proteins such as cortactin and the Arp2/3 activator WASH localize at the centrosome, the presence and conformation of actin at the centrosome has remained elusive. Here, we report the localization of actin at the centrosome in interphase but not in mitotic MDA-MB-231 cells. Centrosomal actin was detected with the anti-actin antibody 1C7 that recognizes antiparallel ('lower dimer') actin dimers. In addition, we report the transient presence of the Arp2/3 complex at the pericentriolar matrix but not at the centrioles of interphase HEK 293T cells. Overexpression of an Arp2/3 component resulted in expansion of the pericentriolar matrix and selective accumulation of the Arp2/3 component in the pericentriolar matrix. Altogether, we hypothesize that the centrosome transiently recruits Arp2/3 to perform processes such as centrosome separation prior to mitotic entry, whereas the observed constitutive centrosomal actin staining in interphase cells reinforces the current model of actin-based centrosome reorientation toward the leading edge in migrating cells.

Intergranular and inter-phased boundaries in the materials; Joints intergranulaires et interphases dans les materiaux

Energy Technology Data Exchange (ETDEWEB)

Aslanides, A. [Electricite de France, Dept. CIMA, 77 - Moret sur Loing (France); Backhaus-Ricoult, M. [Centre d' Etudes de Chimie metallurgique, 94 - Vitry-sur-Seine (France); Bayle-Guillemaud, P. [CEA Grenoble, Dept. de Recherche Fondamentale sur la Matiere Condensee, 38 (France)] [and others

2000-07-01

This document collects the abstracts of the talks presented during the colloquium J2IM on the intergranular and inter-phased boundaries in the materials. Around the themes of the interfaces behaviour and grain boundaries defects in materials, these days dealt with the microstructure behaviour in many domains such as the interfaces in batteries, the irradiation damages and the special case of the fuel-cladding interactions, the stressed interfaces, the alumina or silicon carbides substrates. (A.L.B.)

Direct numerical simulation of particulate flow with heat transfer

NARCIS (Netherlands)

Tavassoli Estahbanati, H; Kriebitzsch, S.H.L.; Hoef, van der M.A.; Peters, E.A.J.F.; Kuipers, J.A.M.

2013-01-01

The Immersed Boundary (IB) method proposed by Uhlmann for Direct Numerical Simulation (DNS) of fluid flow through dense fluid-particle systems is extended to systems with interphase heat transport. A fixed Eulerian grid is employed to solve the momentum and energy equations by traditional

Laser uv microirradiation of interphase nuclei and post-treatment with caffeine. A new approach to establish the arrangement of interphase chromosomes

Energy Technology Data Exchange (ETDEWEB)

Zorn, C; Cremer, T; Cremer, C; Zimmer, J

1977-12-29

Laser uv microirradiation of Chinese hamster interphase cells combined with caffeine post-treatment produced different patterns of chromosome damage in mitosis following irradiation of a small area of the nucleus that may be classified in three categories: (I) intact metaphase figures, (II) chromosome damage confined to a small area of the metaphase spread, (III) mitotic figures with damage on all chromosomes. Category III might be the consequence of a non-localized distortion of nuclear metabolism. By contrast, category II may reflect localized DNA damage induced by microirradiation, which could not be efficiently repaired due to the effect of caffeine. If this interpretation is right, in metaphase figures of category II chromosome damage should occur only at the irradiation site. The effect might then be used to investigate neighbourhood relationships of individual chromosomes in the interphase nucleus.

Intrachromosomal exchange aberrations predicted on the basis of globular interphase chromosome model

International Nuclear Information System (INIS)

Andreev, S.G.; Eidelman, Yu.A.

2002-01-01

One of the key questions in understanding mechanisms of chromosome aberration production is how does interphase chromosome structure affect aberration formation. To explore this a modelling approach is presented which combines Monte Carlo simulation of both a particle track and interphase chromosome structure. The structural state of interphase chromosome influences a dose-effect relationship for intrachromosomal exchange aberrations (intrachanges). It is shown that intrachanges are induced frequently by both X rays and a particles if the chromosome is in the condensed globular but not in the decondensed coiled state. Truly simple intra-arm intrachanges induced by X rays are dose squared in coiled chromosomes, but exhibit linear dose dependence in globular chromosomes. Experimental data on interarm intrachanges obtained by dual arm chromosome painting are analysed by means of the technique presented. Results of analysis support the conclusion about the arms proximity of chromosome 1 in human lymphocytes. (author)

Three-dimensional organization of the human interphase nucleus

NARCIS (Netherlands)

T.A. Knoch (Tobias); C. Münkel (Christian); W. Waldeck (Waldemar); J. Langowski (Jörg)

2000-01-01

textabstractDespite the successful linear sequencing of the human genome its three-dimensional structure is widely unknown, although it is important for gene regulation and replication. For a long time the interphase nucleus has been viewed as a 'spaghetti soup' of DNA without much internal

Analysis of the extent of interphase precipitation in V-HSLA steels through in-situ characterization of the γ/α transformation

International Nuclear Information System (INIS)

Clark, Samuel; Janik, Vit; Rijkenberg, Arjan; Sridhar, Seetharaman

2016-01-01

In-situ characterization techniques have been applied to elucidate the influence of γ/α transformation upon the extent of interphase precipitation in a low-carbon, vanadium-HSLA steel. Electron Back-scattered diffraction analyses of the γ/α orientation relationship with continuous cooling at 2 and 10 K/s suggest that the proportion of ferrite likely to hold interphase precipitation varies little with cooling rate. However, TEM analyses show that the interphase precipitation refines with increasing cooling rate in this cooling range. With cooling rates in excess of 20 K/s, interphase precipitation is increasingly suppressed due to the increasingly diffusional-displacive nature of the Widmanstätten γ/α transformation that is activated. The present study illustrates that the extent and dimensions of interphase precipitation can be controlled through controlled cooling. - Highlights: • In-situ characterization of γ/α transformation • EBSD characterization of γ/α transformation orientation relationship • Extent of interphase precipitation can be controlled through controlled cooling

Coefficients of interphase distribution and Gibbs energy of the transfer of nicotinic acid from water into aqueous solutions of ethanol and dimethylsulfoxide

Science.gov (United States)

Grazhdan, K. V.; Gamov, G. A.; Dushina, S. V.; Sharnin, V. A.

2012-11-01

Coefficients of the interphase distribution of nicotinic acid are determined in aqueous solution systems of ethanol-hexane and DMSO-hexane at 25.0 ± 0.1°C. They are used to calculate the Gibbs energy of the transfer of nicotinic acid from water into aqueous solutions of ethanol and dimethylsulfoxide. The Gibbs energy values for the transfer of the molecular and zwitterionic forms of nicotinic acid are obtained by means of UV spectroscopy. The diametrically opposite effect of the composition of binary solvents on the transfer of the molecular and zwitterionic forms of nicotinic acid is noted.

Alkylation of hydrothiophosphoryl compounds in conditions of interphase catalysis

International Nuclear Information System (INIS)

Aladzheva, I.M.; Odinets, I.L.; Petrovskij, P.V.; Mastryukova, T.A.; Kabachkin, M.I.

1993-01-01

A method of interphase catalysis permitted to develop a common method for synthesis of compounds with thiophosphoryl group. The effect of nature of hydrothiophosphoryl compound, alkylating agent, two-phase system and reaction conditions on alkylation product yields was investigated in detail

Mechanical characterization of Si-C(O) fiber/SiC (CVI) matrix composites with a BN-interphase

International Nuclear Information System (INIS)

Prouhet, S.; Camus, G.; Labrugere, C.; Guette, A.; Martin, E.

1994-01-01

The mechanical behavior of three CVI-processed 2D woven SiC/BN/SiC composite materials with different initial BN interphase thicknesses has been investigated by means of tensile and impact tests. The results have established the efficiency of a BN interphase in promoting a nonlinear/noncatastrophic tensile behavior and high impact resistance. The effect of the initial BN interphase thickness on the resulting mechanical behavior has also been demonstrated. AES and TEM has revealed the presence of a SiO 2 /C double layer at the BN/fiber interface, which might result from a decomposition undergone by the Si-C(O) Nicalon fiber during processing. It has been suggested that the influence of the initial BN interphase thickness on the mechanical properties of the composites results from both changes occurring in the composition and morphology of the interfacial zones and modifications of the interfacial forces due to accommodation of the radial residual clamping stress

Promoters active in interphase are bookmarked during mitosis by ubiquitination

Science.gov (United States)

Arora, Mansi; Zhang, Jie; Heine, George F.; Ozer, Gulcin; Liu, Hui-wen; Huang, Kun; Parvin, Jeffrey D.

2012-01-01

We analyzed modification of chromatin by ubiquitination in human cells and whether this mark changes through the cell cycle. HeLa cells were synchronized at different stages and regions of the genome with ubiquitinated chromatin were identified by affinity purification coupled with next-generation sequencing. During interphase, ubiquitin marked the chromatin on the transcribed regions of ∼70% of highly active genes and deposition of this mark was sensitive to transcriptional inhibition. Promoters of nearly half of the active genes were highly ubiquitinated specifically during mitosis. The ubiquitination at the coding regions in interphase but not at promoters during mitosis was enriched for ubH2B and dependent on the presence of RNF20. Ubiquitin labeling of both promoters during mitosis and transcribed regions during interphase, correlated with active histone marks H3K4me3 and H3K36me3 but not a repressive histone modification, H3K27me3. The high level of ubiquitination at the promoter chromatin during mitosis was transient and was removed within 2 h after the cells exited mitosis and entered the next cell cycle. These results reveal that the ubiquitination of promoter chromatin during mitosis is a bookmark identifying active genes during chromosomal condensation in mitosis, and we suggest that this process facilitates transcriptional reactivation post-mitosis. PMID:22941662

Interphase effects in dental nanocomposites investigated by small-angle neutron scattering.

Science.gov (United States)

Wilson, Kristen S; Allen, Andrew J; Washburn, Newell R; Antonucci, Joseph M

2007-04-01

Small-angle and ultrasmall-angle neutron scattering (SANS and USANS) were used to characterize silica nanoparticle dispersion morphologies and the interphase in thermoset dimethacrylate polymer nanocomposites. Silica nanoparticle fillers were silanized with varying mass ratios of 3-methacryloxypropyltrimethoxysilane (MPTMS), a silane that interacts with the matrix through covalent and H-bonding, and n-octyltrimethoxysilane (OTMS), a silane that interacts through weak dispersion forces. Interphases with high OTMS mass fractions were found to be fractally rough with fractal dimensions, D(s), between 2.19 and 2.49. This roughness was associated with poor interfacial adhesion and inferior mechanical properties. Mean interparticle distances calculated for composites containing 10 mass % and 25 mass % silica suggest that the nanoparticles treated with more MPTMS than OTMS may be better dispersed than OTMS-rich nanoparticles. The results indicate that the covalent bonding and H-bonding of MPTMS-rich nanoparticles with the matrix are necessary for preparing well-dispersed nanocomposites. In addition, interphases containing equal masses of MPTMS and OTMS may yield composites with overall optimal properties. Finally, the combined SANS/USANS data could distinguish the differences, as a function of silane chemistry, in the nanoparticle/silane and silane/matrix interfaces that affect the overall mechanical properties of the composites. (c) 2006 Wiley Periodicals, Inc.

Dynamic behaviour of interphases and its implication on high-energy-density cathode materials in lithium-ion batteries

Science.gov (United States)

Li, Wangda; Dolocan, Andrei; Oh, Pilgun; Celio, Hugo; Park, Suhyeon; Cho, Jaephil; Manthiram, Arumugam

2017-01-01

Undesired electrode–electrolyte interactions prevent the use of many high-energy-density cathode materials in practical lithium-ion batteries. Efforts to address their limited service life have predominantly focused on the active electrode materials and electrolytes. Here an advanced three-dimensional chemical and imaging analysis on a model material, the nickel-rich layered lithium transition-metal oxide, reveals the dynamic behaviour of cathode interphases driven by conductive carbon additives (carbon black) in a common nonaqueous electrolyte. Region-of-interest sensitive secondary-ion mass spectrometry shows that a cathode-electrolyte interphase, initially formed on carbon black with no electrochemical bias applied, readily passivates the cathode particles through mutual exchange of surface species. By tuning the interphase thickness, we demonstrate its robustness in suppressing the deterioration of the electrode/electrolyte interface during high-voltage cell operation. Our results provide insights on the formation and evolution of cathode interphases, facilitating development of in situ surface protection on high-energy-density cathode materials in lithium-based batteries. PMID:28443608

Identification of interphase functions for the NIMA kinase involving microtubules and the ESCRT pathway.

Directory of Open Access Journals (Sweden)

Meera Govindaraghavan

2014-03-01

Full Text Available The Never in Mitosis A (NIMA kinase (the founding member of the Nek family of kinases has been considered a mitotic specific kinase with nuclear restricted roles in the model fungus Aspergillus nidulans. By extending to A. nidulans the results of a synthetic lethal screen performed in Saccharomyces cerevisiae using the NIMA ortholog KIN3, we identified a conserved genetic interaction between nimA and genes encoding proteins of the Endosomal Sorting Complex Required for Transport (ESCRT pathway. Absence of ESCRT pathway functions in combination with partial NIMA function causes enhanced cell growth defects, including an inability to maintain a single polarized dominant cell tip. These genetic insights suggest NIMA potentially has interphase functions in addition to its established mitotic functions at nuclei. We therefore generated endogenously GFP-tagged NIMA (NIMA-GFP which was fully functional to follow its interphase locations using live cell spinning disc 4D confocal microscopy. During interphase some NIMA-GFP locates to the tips of rapidly growing cells and, when expressed ectopically, also locates to the tips of cytoplasmic microtubules, suggestive of non-nuclear interphase functions. In support of this, perturbation of NIMA function either by ectopic overexpression or through partial inactivation results in marked cell tip growth defects with excess NIMA-GFP promoting multiple growing cell tips. Ectopic NIMA-GFP was found to locate to the plus ends of microtubules in an EB1 dependent manner, while impairing NIMA function altered the dynamic localization of EB1 and the cytoplasmic microtubule network. Together, our genetic and cell biological analyses reveal novel non-nuclear interphase functions for NIMA involving microtubules and the ESCRT pathway for normal polarized fungal cell tip growth. These insights extend the roles of NIMA both spatially and temporally and indicate that this conserved protein kinase could help integrate cell

Designable ultra-smooth ultra-thin solid-electrolyte interphases of three alkali metal anodes.

Science.gov (United States)

Gu, Yu; Wang, Wei-Wei; Li, Yi-Juan; Wu, Qi-Hui; Tang, Shuai; Yan, Jia-Wei; Zheng, Ming-Sen; Wu, De-Yin; Fan, Chun-Hai; Hu, Wei-Qiang; Chen, Zhao-Bin; Fang, Yuan; Zhang, Qing-Hong; Dong, Quan-Feng; Mao, Bing-Wei

2018-04-09

Dendrite growth of alkali metal anodes limited their lifetime for charge/discharge cycling. Here, we report near-perfect anodes of lithium, sodium, and potassium metals achieved by electrochemical polishing, which removes microscopic defects and creates ultra-smooth ultra-thin solid-electrolyte interphase layers at metal surfaces for providing a homogeneous environment. Precise characterizations by AFM force probing with corroborative in-depth XPS profile analysis reveal that the ultra-smooth ultra-thin solid-electrolyte interphase can be designed to have alternating inorganic-rich and organic-rich/mixed multi-layered structure, which offers mechanical property of coupled rigidity and elasticity. The polished metal anodes exhibit significantly enhanced cycling stability, specifically the lithium anodes can cycle for over 200 times at a real current density of 2 mA cm -2 with 100% depth of discharge. Our work illustrates that an ultra-smooth ultra-thin solid-electrolyte interphase may be robust enough to suppress dendrite growth and thus serve as an initial layer for further improved protection of alkali metal anodes.

Reproductive-phase and interphase lethal cell damage after irradiation and treatment with cytostatics

International Nuclear Information System (INIS)

Hagemann, G.

1979-01-01

After X-ray irradiation of manual cells, two lethal fractions occur due to reproductive and interphase death under low and high radiation doses. The damage kinetics on which this fact is based is compared with hypothetical tumour frequencies and leucemia induction caused in experiments. The reproductive-lethal damage can be manifested by means of colony size spectrometry, with the median colony size class differences (MCD) serving as measure for the damage found. The simultaneous effects of the cytostatics BLEOMYCIN or ICRF 159 and X-rays on reproductive lethal and interphase-lethal damage are measured by means of MCD and survival fraction, and the additive and intensifying effect' is judged with the help of suitably defined terms. This shows that the clinically used ICRF 159 has an additive effect on interphase-lethal and a sub-additive effect on reproductive-lethal cell damage. Thus, favourable results may be expected for the electivity factor in fractionated irradiation and with regard to delayed damage in healthy tissue. (orig.) 891 MG/orig. 892 RDG [de

Combined fluorescent-chromogenic in situ hybridization for identification and laser microdissection of interphase chromosomes.

Directory of Open Access Journals (Sweden)

Nerea Paz

Full Text Available Chromosome territories constitute the most conspicuous feature of nuclear architecture, and they exhibit non-random distribution patterns in the interphase nucleus. We observed that in cell nuclei from humans with Down Syndrome two chromosomes 21 frequently localize proximal to one another and distant from the third chromosome. To systematically investigate whether the proximally positioned chromosomes were always the same in all cells, we developed an approach consisting of sequential FISH and CISH combined with laser-microdissection of chromosomes from the interphase nucleus and followed by subsequent chromosome identification by microsatellite allele genotyping. This approach identified proximally positioned chromosomes from cultured cells, and the analysis showed that the identity of the chromosomes proximally positioned varies. However, the data suggest that there may be a tendency of the same chromosomes to be positioned close to each other in the interphase nucleus of trisomic cells. The protocol described here represents a powerful new method for genome analysis.

"Brick-and-Mortar" Nanostructured Interphase for Glass-Fiber-Reinforced Polymer Composites.

Science.gov (United States)

De Luca, Francois; Sernicola, Giorgio; Shaffer, Milo S P; Bismarck, Alexander

2018-02-28

The fiber-matrix interface plays a critical role in determining composite mechanical properties. While a strong interface tends to provide high strength, a weak interface enables extensive debonding, leading to a high degree of energy absorption. Balancing these conflicting requirements by engineering composite interfaces to improve strength and toughness simultaneously still remains a great challenge. Here, a nanostructured fiber coating was realized to manifest the critical characteristics of natural nacre, at a reduced length scale, consistent with the surface curvature of fibers. The new interphase contains a high proportion (∼90 wt %) of well-aligned inorganic platelets embedded in a polymer; the window of suitable platelet dimensions is very narrow, with an optimized platelet width and thickness of about 130 and 13 nm, respectively. An anisotropic, nanostructured coating was uniformly and conformally deposited onto a large number of 9 μm diameter glass fibers, simultaneously, using self-limiting layer-by-layer assembly (LbL); this parallel approach demonstrates a promising strategy to exploit LbL methods at scale. The resulting nanocomposite interphase, primarily loaded in shear, provides new mechanisms for stress dissipation and plastic deformation. The energy released by fiber breakage in tension appear to spread and dissipate within the nanostructured interphase, accompanied by stable fiber slippage, while the interfacial strength was improved up to 30%.

ADP-ribosylation of nonhistone proteins from metaphase and interphase HeLa cells: factors responsible for differences

International Nuclear Information System (INIS)

Adolph, K.W.

1986-01-01

A striking reduction was previously detected for HeLa metaphase chromosomes, compared to interphase nuclei, in the number of modified nonhistone species. Several factors which could contribute to this cell cycle change in ADP-ribosylation have therefore been examined. In these experiments, mitotic or interphase cells were incubated with [ 32 P]NAD, chromosomes and nuclei were prepared, and the proteins were resolved by polyacrylamide gel electrophoresis. The level of incorporation of 32 P label was found to be substantially influenced by chromosome expansion, DNA nicking, disruption of chromosomes or nuclei, and the growth activity of cells. The level of ADP-ribosylation was not greatly affected by the presence of inhibitors of RNA, DNA, and protein synthesis. NAD concentration influenced the extent of labelling but not the pattern of labeled species. A similar change in the pattern from interphase to mitosis was observed for whole cells as well as for isolated chromosomes and nuclei. The procedure used to arrest cells in mitosis was not artifactually responsible for the results. The difference in metaphase and interphase ADP-ribosylation is not confined to HeLa cells, since comparable patterns were found for chromosomes and nuclei from Novikoff rat hepatoma cells

Interphase thermodynamic bond in heterogeneous alloys: effects on alloy properties

International Nuclear Information System (INIS)

Savchenko, A.M.; Konovalov, Yu.V.; Yuferov, O.I.

2005-01-01

Inconsistency between a conventional thermodynamic description of alloys as a mechanical mixture of phases and a real alloys state as a common thermodynamic system in which there is a complicated physical-chemical phases interaction has been considered. It is supposed that in heterogeneous alloys (eutectic ones, for instance), so called interphase thermodynamic bond can become apparent due to a partial electron levels splitting under phase interaction. Thermodynamic description of phase equilibrium in alloys is proposed taking into account a thermodynamic bond for the system with phase diagram of eutectic type, and methods of the value of this bond estimation are presented. Experimental evidence (Al-Cu-Si, Al-Si-Mg-Cu, U-Mo + Al) of the effect of interphase thermodynamic bond on temperature and enthalpy of melting of alloys are produced as well as possibility of its effects on alloys electrical conduction, strength, heat and corrosion resistance is substantiated theoretically [ru

Comparative study of the temperature and velocity gradients for the interphases obtained during directional solidification of Al-Cu alloys

International Nuclear Information System (INIS)

Ares, Alicia Esther; Gueijman, Sergio Fabian; Schvezov, Carlos E

2004-01-01

Previous studies determined that in directionally solidified lead-tin alloys, the position in which the transition occurs from columnar to equiaxial structure depending on the distribution of temperatures in the system, occurs when a minimum and critical thermal gradient value is attained in the liquid before the interphase that separates the (liquid) phase from the (solid + liquid) phase and this critical gradient value is independent from the solute concentration, natural convection, degree of overheating, the mold geometry and the number of columnar and equiaxial grains that form. The study now includes aluminum-copper alloys, for which the temperature gradient test values in the liquid before the (liquid)/(solid + liquid) interphase and the speeds of the (liquid)/(solid+liquid)/(solid) interphases are determined. The values of interphase gradients and velocities contrast with the values predicted by the Hunt model for the same alloy system. The velocities of the interphases are also compared with those calculated with the Lipton equation and used in the Wang and Beckermann model for dendritic equiaxial growth. The results are compared with those obtained previously in the lead-tin system (CW)

Characterization of positive electrode/electrolyte interphase in lithium batteries

Energy Technology Data Exchange (ETDEWEB)

Dupre, N.; Martin, J.F.; Soudan, P.; Guyomard, D. [Inst.des Materiaux Jean Rouxel, Nantes (France)

2008-07-01

Lithium batteries appear to be the most viable energy source for portable electronic devices because of their energy density. The solid electrolyte interphase (SEI) between the negative electrode and the electrolyte of a Li-ion battery monitors the overall battery behaviour in terms of irreversible capacity loss, charge transfer kinetics and storage properties. This paper reported on a study that examined the influence of the storage atmosphere and the formation of a protective surface layer on the electrochemical performance. The objective was to better understand the interfacial problems controlling the long term life duration and cyclability. The positive/electrolyte interphase evolution was followed upon aging/cycling using 7Li MAS NMR, XPS and impedance spectroscopy. This very novel and uncommon technique was used to characterize the growth and evolution of the surface of some electrode materials for lithium batteries, due to contact with the ambient atmosphere or electrolyte or along electrochemical cycling. LiFePO4 and LiMn0.5Ni0.5O2 were chosen for the studies because they are among the most promising candidates for positive electrodes for future lithium batteries. The reaction of LiMn0.5Ni0.5O2 with the ambient atmosphere or LiPF6 electrolyte is extremely fast and leads to an important amount of lithium-containing diamagnetic species. The NMR spectra provided valuable structural information on the interaction between the interphase and the active material after contact with electrolyte or along electrochemical cycling. MAS NMR was shown to be a very promising tool to monitor phenomena taking place at the interface between electrode and electrolyte in lithium batteries. The study showed the affect of the potential on the strength of the interaction between the surface layer and the active material and the partial removal of this layer along the electrochemical cycling. 11 refs.

Some Comments on the Behavior of the RELAP5 Numerical Scheme at Very Small Time Steps

International Nuclear Information System (INIS)

Tiselj, Iztok; Cerne, Gregor

2000-01-01

The behavior of the RELAP5 code at very short time steps is described, i.e., δt [approximately equal to] 0.01 δx/c. First, the property of the RELAP5 code to trace acoustic waves with 'almost' second-order accuracy is demonstrated. Quasi-second-order accuracy is usually achieved for acoustic waves at very short time steps but can never be achieved for the propagation of nonacoustic temperature and void fraction waves. While this feature may be beneficial for the simulations of fast transients describing pressure waves, it also has an adverse effect: The lack of numerical diffusion at very short time steps can cause typical second-order numerical oscillations near steep pressure jumps. This behavior explains why an automatic halving of the time step, which is used in RELAP5 when numerical difficulties are encountered, in some cases leads to the failure of the simulation.Second, the integration of the stiff interphase exchange terms in RELAP5 is studied. For transients with flashing and/or rapid condensation as the main phenomena, results strongly depend on the time step used. Poor accuracy is achieved with 'normal' time steps (δt [approximately equal to] δx/v) because of the very short characteristic timescale of the interphase mass and heat transfer sources. In such cases significantly different results are predicted with very short time steps because of the more accurate integration of the stiff interphase exchange terms

Cytogenetic and molecular cytogenetic methods in hemato-oncology

International Nuclear Information System (INIS)

Novakova, P.; Ilencikova, D.

2010-01-01

Cancer, either sporadic or hereditary, is a genetic disease that develops through multiple genetic changes. Specific genetic defects have been found to be associated non randomly with the predisposition, genesis, progression, and metastasis of various kinds of neoplasia. Cytogenetics in haematological malignancy to aid in diagnosis and in identifying recurrent chromosomal rearrangements, an essential prerequisite to identifying genes involved in leukaemia and lymphoma pathogenesis. In the late 1980s, a series of technologies based around fluorescence in situ hybridisation (FISH) revolutionised the field. FISH technology, a combination of molecular and conventional cytogenetic techniques, has brought modern cytogenetics to a new era with significantly higher resolutions and much wider testing spectrum. Since then, numerous new FISH-based technologies have been emerging, from metaphase FISH to interphase FISH, from single-color FISH to multicolor FISH, from comparative gnenomic hybridisation (CGH) to array CGH, and so on. In this review the advantages and limitations of each of the various types of conventional and molecular cytogenetic methodologies are discussed with regard to their application in human neoplasia. (author)

Trichostatin A induced histone acetylation causes decondensation of interphase chromatin.

NARCIS (Netherlands)

T.A. Knoch (Tobias); M. Wachsmuth (Malte); M. Frank-Stöhr (Monika); M. Stöhr (Michael); C.P. Bacher (Christian); K. Rippe (Karsten)

2004-01-01

textabstractThe effect of trichostatin A (TSA)-induced histone acetylation on the interphase chromatin structure was visualized in vivo with a HeLa cell line stably expressing histone H2A, which was fused to enhanced yellow fluorescent protein. The globally increased histone acetylation caused a

Nucleolus degradation and growth induced by uv-microbeam irradiation of interphase cells grown in culture

International Nuclear Information System (INIS)

Sakharov, V.N.; Voronkova, N.

1976-01-01

In contrast to total cell irradiation, local UV-microbeam irradiation can stimulate a significant diminution in the irradiated mature nucleoli in interphase mammalian cells in culture. This diminution is accompanied by the concomitant expansion of the unirradiated nucleoli within the same nucleus, and the total nucleolar volume per nucleus does not change appreciably. It is suggested that these nucleolar volume changes are the result of the dispersion, migration, and redistribution of the nucleolar material between competitive nucleolar organizer regions of the interphase nucleus

Chromosomal imbalances detected in primary bone tumors by comparative genomic hybridization and interphase fluorescence in situ hybridization

Directory of Open Access Journals (Sweden)

Marcelo Razera Baruffi

2003-01-01

Full Text Available We applied a combination of comparative genomic hybridization (CGH and fluorescence in situ hybridization (FISH, to characterize the genetic aberrations in three osteosarcomas (OS and one Ewing's sarcoma. CGH identified recurrent chromosomal losses at 10p14-pter and gains at 8q22.3-24.1 in OS. Interphase FISH allowed to confirm 8q gain in two cases. A high amplification level of 11q12-qter was detected in one OS. The Ewing's sarcoma showed gain at 1p32-36.1 as the sole chromosome alteration. These studies demonstrate the value of molecular cytogenetic methods in the characterization of recurrent genomic alterations in bone tumor tissue.

Radiation-induced interphase death observed in human T-cell lymphoma cells established as a nude mouse tumor line

International Nuclear Information System (INIS)

Igarashi, T.; Yoshida, S.; Miyamoto, T.

1990-01-01

Interphase death of cells occurs physiologically in healthy animal tissues as well as in tissues pathologically injured by radiation or drugs. An active self-destruction process has been found to play a major role in the interphase death of highly radiosensitive cells. However, the mechanism of this radiation-induced interphase death in human lymphoma has not yet been studied in detail. In the present study, we examined a lymphoma derived from a child lymphoblastic lymphoma bearing CD1, CD4, and CD8 antigens and established in nude mice. Low-dose x-irradiation of this lymphoma induced interphase cell death with characteristic morphological and biological changes of an active self-destruction process, i.e., changes in cell surface appearance seen using scanning electron microscopy and nuclear fragmentation accompanied with an increase in free DNA. The process was proved to require protein synthesis. It was concluded that the radiosensitivity of this T-cell lymphoma of common thymic type is mainly due to the occurrence of the active self-destruction process

BN interphase in composite materials with nicalon Si-C-O fibers and with vitro ceramic matrix of MAS type; L`interphase BN dans les materiaux composites a fibres Si-C-O nicalon et a matrice vitroceramique de type MAS

Energy Technology Data Exchange (ETDEWEB)

Ricca, N

1994-03-14

BN has been suggested as an interphase in silica-based glass-ceramic matrix composites with a view to use these materials in oxidizing atmospheres at medium or high temperatures. The matrix had a boron-doped MAS (MgO-Al{sub 2}O{sub 3}-SiO{sub 2}) composition and was prepared from an hydrosol precursor. Pseudo-ID composites were prepared according to a sol impregnations/calcination/hot-pressing route. Chemical and microstructural characterizations of the fiber/matrix interfacial area were conducted by mean of TEM/EELS and AES analyses. The efficiency of BN as a coupling interphase for this particular composite system was successfully demonstrated through tensile tests performed on either as-processed or aged specimens (100 hours at 1000 deg C in air or under argon). In addition, composites maintained in air at 600 deg C, 800 deg C and 900 deg C while simultaneously loaded did not fail after 150 hours or more. Thus, a BN interphase appeared to be compatible with an oxidizing environment (i.e. the oxide matrix and/or air from 600 to 1000 deg C) and should therefore successfully replace the usual carbon interphase at least for use at medium temperatures. (author)

Interphase and magnetotransport of LSMO-PMMA nanocomposites obtained by a sonochemical method

Energy Technology Data Exchange (ETDEWEB)

Romero, Mariano [Centro NanoMat/Cryssmat Lab/Cátedra de Física – DETEMA – Facultad de Química – Universidad de la República (Uruguay); Centro Interdisciplinario de Nanotecnología, Química y Física de Materiales – Universidad de la República (Uruguay); Pardo, Helena, E-mail: hpardo@fq.edu.uy [Centro NanoMat/Cryssmat Lab/Cátedra de Física – DETEMA – Facultad de Química – Universidad de la República (Uruguay); Centro Interdisciplinario de Nanotecnología, Química y Física de Materiales – Universidad de la República (Uruguay); Faccio, Ricardo [Centro NanoMat/Cryssmat Lab/Cátedra de Física – DETEMA – Facultad de Química – Universidad de la República (Uruguay); Centro Interdisciplinario de Nanotecnología, Química y Física de Materiales – Universidad de la República (Uruguay); Tumelero, Milton A. [Laboratorio de filmes finos e superficies – Departamento de Física – Universidad Federal de Santa Catarina, Florianópolis (Brazil); and others

2015-05-15

In this report, we studied the structural, microstructural and compositional trends in a manganite-polymethylmethacrilate (LSMO-PMMA) nanocomposite prepared by a sonochemical method focusing in the study of its interphase and its correlation with magnetotransport. Differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), Raman scattering and X-ray powder diffraction (XRPD) studies showed evidence of PMMA reactivity with partial decomposition at the LSMO nanoparticles interface. Additionally, grazing incidence small angle X-ray scattering (GISAXS) and high resolution transmission electron microscopy (HRTEM) showed information about the microstructure and the separation between nanoparticles in these nanocomposite materials. An enhancement in the low field magnetoresistance (LFMR) respect to pure LSMO was observed for a 20% weight fraction addition of PMMA in the high temperature regime (205–305 K) probably due to the increase in the magnetic disorder at the grain boundaries caused by the ultrasonic treatment. Nevertheless, lower PMMA weight fraction addition showed no enhancement in LFMR respect to pure LSMO, probably in agreement with the higher decomposition rate observed at the interphase. - Highlights: • We report the synthesis of LSMO-PMMA nanocomposites by a sonochemical method. • Compositional and microstructural trends were obtained from the interphase. • This method showed long-range homogeneity and enhancement of grain boundary disorder. • The enhancement on the LFMR respect to pure manganite was obtained at higher temperatures.

Amorphous/crystal and polymer/filler interphases in biocomposites from poly(butylene succinate)

Energy Technology Data Exchange (ETDEWEB)

Signori, Francesca [Consiglio Nazionale delle Ricerche - Istituto per i Processi Chimico-Fisici (CNR-IPCF), Via G. Moruzzi 1, I-56124 Pisa (Italy); Pelagaggi, Martina [Universita di Pisa - Dipartimento di Chimica e Chimica Industriale, Via Risorgimento 35, I-56126 Pisa (Italy); Bronco, Simona [Consiglio Nazionale delle Ricerche - Istituto per i Processi Chimico-Fisici (CNR-IPCF), Via G. Moruzzi 1, I-56124 Pisa (Italy); Righetti, Maria Cristina, E-mail: righetti@ipcf.cnr.it [Consiglio Nazionale delle Ricerche - Istituto per i Processi Chimico-Fisici (CNR-IPCF), Via G. Moruzzi 1, I-56124 Pisa (Italy)

2012-09-10

Highlights: Black-Right-Pointing-Pointer The existence of intermolecular interactions between poly(butylene succinate) and hemp fibres was proved from specific heat capacities data. Black-Right-Pointing-Pointer Different degrees of mobility of the poly(butylene succinate) amorphous segments were evidenced at the amorphous/crystal interphase. Black-Right-Pointing-Pointer Devitrification of the rigid amorphous fraction in poly(butylene succinate) was found to occur before and simultaneously with the fusion. - Abstract: Poly(butylene succinate)-hemp composites (PBS-hemp), with hemp content in the range 0-40 wt.%, were prepared in the melt and characterized. This paper focuses on the detailed analysis of the thermal behaviour of the PBS-hemp composites, investigated by differential scanning calorimetry (DSC), to enlighten the polymer/fibre interphase features. The occurrence of specific intermolecular interactions between PBS and hemp was assessed from specific heat capacity data. Different degrees of mobility of the PBS amorphous segments were found at the amorphous/crystal interphases. A broadening of the bulk glass transition was observed, and attributed to the presence of polymer segments slightly constrained. Moreover, a rigid amorphous fraction that devitrifies at temperatures higher than the bulk glass transition, partly before the melting region and partly simultaneously with the fusion, was observed and quantified, and attributed to the presence of major constraints probably occurring in geometrically restricted areas.

Interphase and magnetotransport of LSMO-PMMA nanocomposites obtained by a sonochemical method

International Nuclear Information System (INIS)

Romero, Mariano; Pardo, Helena; Faccio, Ricardo; Tumelero, Milton A.

2015-01-01

In this report, we studied the structural, microstructural and compositional trends in a manganite-polymethylmethacrilate (LSMO-PMMA) nanocomposite prepared by a sonochemical method focusing in the study of its interphase and its correlation with magnetotransport. Differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), Raman scattering and X-ray powder diffraction (XRPD) studies showed evidence of PMMA reactivity with partial decomposition at the LSMO nanoparticles interface. Additionally, grazing incidence small angle X-ray scattering (GISAXS) and high resolution transmission electron microscopy (HRTEM) showed information about the microstructure and the separation between nanoparticles in these nanocomposite materials. An enhancement in the low field magnetoresistance (LFMR) respect to pure LSMO was observed for a 20% weight fraction addition of PMMA in the high temperature regime (205–305 K) probably due to the increase in the magnetic disorder at the grain boundaries caused by the ultrasonic treatment. Nevertheless, lower PMMA weight fraction addition showed no enhancement in LFMR respect to pure LSMO, probably in agreement with the higher decomposition rate observed at the interphase. - Highlights: • We report the synthesis of LSMO-PMMA nanocomposites by a sonochemical method. • Compositional and microstructural trends were obtained from the interphase. • This method showed long-range homogeneity and enhancement of grain boundary disorder. • The enhancement on the LFMR respect to pure manganite was obtained at higher temperatures

Evidence of Chromosomal Instability in Prostate Cancer Determined by Spectral Karyotyping (SKY and Interphase FISH Analysis

Directory of Open Access Journals (Sweden)

Ben Beheshti

2001-01-01

Full Text Available The way in which cytogenetic aberrations develop in prostate cancer (Cap is poorly understood. Spectral karyotype (SKY analysis of Cap cell lines has shown that they have unstable karyotypes and also have features associated with chromosomal instability (CIN. To accurately determine the incidence of de novo structural and numerical aberrations in vitro in Cap, we performed SKY analysis of three independent clones derived from one representative cell line, DU145. The frequent generation of new chromosomal rearrangements and a wide variation in the number of structural aberrations within two to five passages suggested that this cell line exhibited some of the features associated with a CIN phenotype. To study numerical cell-to-cell variation, chromosome 8 aneusomy was assessed in the LNCaP, DU145, and PC-3 cell lines and a patient cohort of 15 Cap primary tumors by interphase fluorescence in situ hybridization (FISH. This analysis showed that a high frequency of numerical alteration affecting chromosome 8 was present in both in vitro and in Cap tissues. In comparison to normal controls, the patient cohort had a statistically significant (P<.05, greater frequency of cells with one and three centromere 8 copies. These data suggest that a CIN-like process may be contributing towards the generation of de novo numerical and structural chromosome abnormalities in Cap.

High-temperature solid electrolyte interphases (SEI) in graphite electrodes

Science.gov (United States)

Rodrigues, Marco-Tulio F.; Sayed, Farheen N.; Gullapalli, Hemtej; Ajayan, Pulickel M.

2018-03-01

Thermal fragility of the solid electrolyte interphase (SEI) is a major source of performance decay in graphite anodes, and efforts to overcome the issues offered by extreme environments to Li-ion batteries have had limited success. Here, we demonstrate that the SEI can be extensively reinforced by carrying the formation cycles at elevated temperatures. Under these conditions, decomposition of the ionic liquid present in the electrolyte favored the formation of a thicker and more protective layer. Cells in which the solid electrolyte interphase was cast at 90 °C were significantly less prone to self-discharge when exposed to high temperature, with no obvious damages to the formed SEI. This additional resilience was accomplished at the expense of rate capability, as charge transfer became growingly inefficient in these systems. At slower rates, however, cells that underwent SEI formation at 90 °C presented superior performances, as a result of improved Li+ transport through the SEI, and optimal wetting of graphite by the electrolyte. This work analyzes different graphite hosts and ionic liquids, showing that this effect is more pervasive than anticipated, and offering the unique perspective that, for certain systems, temperature can actually be an asset for passivation.

Intergranular and inter-phased boundaries in the materials

International Nuclear Information System (INIS)

Aslanides, A.; Backhaus-Ricoult, M.; Bayle-Guillemaud, P.

2000-01-01

This document collects the abstracts of the talks presented during the colloquium J2IM on the intergranular and inter-phased boundaries in the materials. Around the themes of the interfaces behaviour and grain boundaries defects in materials, these days dealt with the microstructure behaviour in many domains such as the interfaces in batteries, the irradiation damages and the special case of the fuel-cladding interactions, the stressed interfaces, the alumina or silicon carbides substrates. (A.L.B.)

Contribution of transposable elements and distal enhancers to evolution of human-specific features of interphase chromatin architecture in embryonic stem cells.

Science.gov (United States)

Glinsky, Gennadi V

2018-03-01

Transposable elements have made major evolutionary impacts on creation of primate-specific and human-specific genomic regulatory loci and species-specific genomic regulatory networks (GRNs). Molecular and genetic definitions of human-specific changes to GRNs contributing to development of unique to human phenotypes remain a highly significant challenge. Genome-wide proximity placement analysis of diverse families of human-specific genomic regulatory loci (HSGRL) identified topologically associating domains (TADs) that are significantly enriched for HSGRL and designated rapidly evolving in human TADs. Here, the analysis of HSGRL, hESC-enriched enhancers, super-enhancers (SEs), and specific sub-TAD structures termed super-enhancer domains (SEDs) has been performed. In the hESC genome, 331 of 504 (66%) of SED-harboring TADs contain HSGRL and 68% of SEDs co-localize with HSGRL, suggesting that emergence of HSGRL may have rewired SED-associated GRNs within specific TADs by inserting novel and/or erasing existing non-coding regulatory sequences. Consequently, markedly distinct features of the principal regulatory structures of interphase chromatin evolved in the hESC genome compared to mouse: the SED quantity is 3-fold higher and the median SED size is significantly larger. Concomitantly, the overall TAD quantity is increased by 42% while the median TAD size is significantly decreased (p = 9.11E-37) in the hESC genome. Present analyses illustrate a putative global role for transposable elements and HSGRL in shaping the human-specific features of the interphase chromatin organization and functions, which are facilitated by accelerated creation of novel transcription factor binding sites and new enhancers driven by targeted placement of HSGRL at defined genomic coordinates. A trend toward the convergence of TAD and SED architectures of interphase chromatin in the hESC genome may reflect changes of 3D-folding patterns of linear chromatin fibers designed to enhance both

Chromosomes as well as chromosomal subdomains constitute distinct units in interphase nuclei

NARCIS (Netherlands)

Visser, A. E.; Aten, J. A.

1999-01-01

Fluorescence in situ hybridization has demonstrated that chromosomes form individual territories in interphase nuclei. However, this technique is not suitable to determine whether territories are mutually exclusive or interwoven. This notion, however, is essential for understanding functional

Effect of interaction between inclusions in a gas-liquid mixture on interphase heat and mass transfer

International Nuclear Information System (INIS)

Nigmatulin, B.I.; Kroshilin, A.E.; Kroshilin, V.E.

1979-01-01

The effect of interaction between inclusions in a gas-liquid mixture on interphase heat and mass transfer is analyzed. It is taken into account that inclusions (bubbles or drops) are not in a pure carrier phase, but in a disperse medium, mean properties of which are determined by the presence of other inclusions in it and by a temperature field around them. The consideration is carried out in the framework of two model of monodisperse mixture, i.e. that with a chaotic distribution of inclusions, and that with a regular distribution, when the distance between centers of inclusions is fixed. The correlation functions method is shown to be effective for the both models. Mean temperature fields around inclusions are determined along with the intensity of interphase heat and mass transfer. The dependences obtained are in a satisfactory agreement with experimental data. The dependence of interphase heat and mass transfer on the structure of disperse mixture is analyzed

Online Structural-Health Monitoring of Glass Fiber-Reinforced Thermoplastics Using Different Carbon Allotropes in the Interphase

Directory of Open Access Journals (Sweden)

Michael Thomas Müller

2018-06-01

Full Text Available An electromechanical response behavior is realized by nanostructuring the glass fiber interphase with different highly electrically conductive carbon allotropes like carbon nanotubes (CNT, graphene nanoplatelets (GNP, or conductive carbon black (CB. The operational capability of these multifunctional glass fibers for an online structural-health monitoring is demonstrated in endless glass fiber-reinforced polypropylene. The electromechanical response behavior, during a static or dynamic three-point bending test of various carbon modifications, shows qualitative differences in the signal quality and sensitivity due to the different aspect ratios of the nanoparticles and the associated electrically conductive network densities in the interphase. Depending on the embedding position within the glass fiber-reinforced composite compression, shear and tension loadings of the fibers can be distinguished by different characteristics of the corresponding electrical signal. The occurrence of irreversible signal changes during the dynamic loading can be attributed to filler reorientation processes caused by polymer creeping or by destruction of electrically conductive paths by cracks in the glass fiber interphase.

Interphase APC/C-Cdc20 inhibition by cyclin A2-Cdk2 ensures efficient mitotic entry

DEFF Research Database (Denmark)

Hein, Jamin B; Nilsson, Jakob

2016-01-01

Proper cell-cycle progression requires tight temporal control of the Anaphase Promoting Complex/Cyclosome (APC/C), a large ubiquitin ligase that is activated by one of two co-activators, Cdh1 or Cdc20. APC/C and Cdc20 are already present during interphase but APC/C-Cdc20 regulation during...... this window of the cell cycle, if any, is unknown. Here we show that cyclin A2-Cdk2 binds and phosphorylates Cdc20 in interphase and this inhibits APC/C-Cdc20 activity. Preventing Cdc20 phosphorylation results in pre-mature activation of the APC/C-Cdc20 and several substrates, including cyclin B1 and A2......, are destabilized which lengthens G2 and slows mitotic entry. Expressing non-degradable cyclin A2 but not cyclin B1 restores mitotic entry in these cells. We have thus uncovered a novel positive feedback loop centred on cyclin A2-Cdk2 inhibition of interphase APC/C-Cdc20 to allow further cyclin A2 accumulation...

An assessment of the annular flow transition criteria and interphase friction models in RELAP5/MOD2

International Nuclear Information System (INIS)

Putney, J.M.

1989-02-01

An assessment of the annular flow transition criteria and interphase friction models for two-phase flow in tubes used in RELAP5/MOD2 code is described. The assessment examines the theoretical bases for the criteria and models and considers the results of comparisons with experimental data. Several deficiencies in the transition criteria are identified and appropriate improvements proposed. The interphase friction models are found to be adequate for PWR analyses. (author)

Nanoscale multilayered and porous carbide interphases prepared by pressure-pulsed reactive chemical vapor deposition for ceramic matrix composites

Science.gov (United States)

Jacques, S.; Jouanny, I.; Ledain, O.; Maillé, L.; Weisbecker, P.

2013-06-01

In Ceramic Matrix Composites (CMCs) reinforced by continuous fibers, a good toughness is achieved by adding a thin film called "interphase" between the fiber and the brittle matrix, which acts as a mechanical fuse by deflecting the matrix cracks. Pyrocarbon (PyC), with or without carbide sub-layers, is typically the material of choice to fulfill this role. The aim of this work was to study PyC-free nanoscale multilayered carbide coatings as interphases for CMCs. Nanoscale multilayered (SiC-TiC)n interphases were deposited by pressure-Pulsed Chemical Vapor Deposition (P-CVD) on single filament Hi-Nicalon fibers and embedded in a SiC matrix sheath. The thicknesses of the carbide interphase sub-layers could be made as low as a few nanometers as evidenced by scanning and transmission electron microscopy. By using the P-ReactiveCVD method (P-RCVD), in which the TiC growth involves consumption of SiC, it was not only possible to obtain multilayered (SiC-TiC)n films but also TiC films with a porous multilayered microstructure as a result of the Kirkendall effect. The porosity in the TiC sequences was found to be enhanced when some PyC was added to SiC prior to total RCVD consumption. Because the porosity volume fraction was still not high enough, the role of mechanical fuse of the interphases could not be evidenced from the tensile curves, which remained fully linear even when chemical attack of the fiber surface was avoided.

Comparison of the characteristics of granular propellant movement in interior ballistics based on the interphase drag model

International Nuclear Information System (INIS)

Jang, Jin Sung; Oh, Seok Hawn; Roh, Tae Seong

2014-01-01

Interior ballistics are completed in tens of milliseconds, as are all gun-firing phenomena. Thus, some data cannot be measured directly through experimentation. Therefore, such complex gun-firing phenomena are traditionally clarified by numerical analysis. In the two phase flow of interior ballistics, interphase drag has a strong effect on propellant particle movement. This drag is a momentum sink in the gas phase and a corresponding source of momentum for the solid phase. Previous studies have calculated the drag force on the propellant particles using Ergun's empirical equation, which was developed for a dense bed and relates the drag to the pressure drop through porous media. However, the particulate bed is fluidized in the course of the cycle of interior ballistics, thus indicating that the flow field is ransient with regions of high Reynolds number beyond the range of experimental data. The Ergun equation is examined through a compensation study and calibrated based on the Reynolds number using the numerical method. Moreover, the influence of different drag models on flow behavior and propellant movement in interior ballistics is analyzed.

Influence of crystallography and bonding on the structure and migration of irrational interphase boundaries

Science.gov (United States)

Aaronson, H. I.

2006-03-01

Interphase boundary structure developed during precipitation from solid solution and during massive transformations is considered in diverse alloy systems in the presence of differences in stacking sequence across interphase boundaries. Linear misfit compensating defects, including misfit dislocations, structural disconnections, and misfit disconnections, are present over a wide range of crystallographie when both phases have metallic bonding. Misfit dislocations have also been observed when both phases have covalent bonding ( e.g., US: β US2 by Sole and van der Walt). These defects are also found when one phase is ionic and the other is metallic (Nb∶Al2O3 by Rühle et al.), albeit when the latter is formed by vapor deposition. However, when bonding is metallic in one phase but significantly covalent in the other, the structure of the interphase boundary appears to depend upon the strength of the covalent bonding relative to that in the metallically bonded phase. When this difference is large, growth can take place as if it were occurring at a free surface, resulting in orientation relationships that are irrational and conjugate habit planes that are ill matched ( e.g., ZrN: α Zr-N by Li et al. and Xe(solid):Al-Xe by Kishida and Yamaguchi). At lower levels of bonding directionality and strength, crystallography is again irrational, but now edge-to-edge-based low-energy structures can replace linear misfit compensating defects (γm:TiAl:αTi-Al by Reynolds et al.). In the perhaps still smaller difference case of Widmanstätten cementite precipitated from austenite, one orientation relationship yields plates with linear misfit compensating defects at their broad faces whereas another (presumably nucleated at different types of site) produces laths with poorly defined shapes and interfacial structures. Hence, Hume-Rothery-type bonding considerations can markedly affect interphase boundary structure and thus the mechanisms, kinetics, and morphology of growth.

Three-Dimensional Organization of Chromosome Territories and the Human Interphase Cell Nucleus

NARCIS (Netherlands)

T.A. Knoch (Tobias); C. Münkel (Christian); J. Langowski (Jörg)

1998-01-01

textabstractTo study the three-dimensional organization of chromosome territories and the human interphase cell nucleus we developed models which could be compared to experiments. Despite the successful linear sequencing of the human genome its 3D-organization is widely unknown. Using Monte

Multifunctionality in epoxy/glass fibers composites with graphene interphase

OpenAIRE

Mahmood, Haroon

2017-01-01

In this project, the synergetic effect of a graphene interphase in epoxy/glass fibers composites was investigated by coating glass fibers (GF) with graphene oxide (GO) and reduced graphene oxide (rGO) nanosheets by an electrophoretic deposition (EPD) technique. Graphite oxide was prepared using modified Hummers method in which raw graphite powder was oxidized using potassium permanganate (KMnO4) in acidic solution. Using ultrasonic technique, the graphite oxide was dispersed homogenously in w...

High-performance analysis of single interphase cells with custom DNA probes spanning translocation break points

Science.gov (United States)

Weier, Heinz-Ulli G.; Munne, S.; Lersch, Robert A.; Marquez, C.; Wu, J.; Pedersen, Roger A.; Fung, Jingly

1999-06-01

The chromatin organization of interphase cell nuclei, albeit an object of intense investigation, is only poorly understood. In the past, this has hampered the cytogenetic analysis of tissues derived from specimens where only few cells were actively proliferating or a significant number of metaphase cells could be obtained by induction of growth. Typical examples of such hard to analyze cell systems are solid tumors, germ cells and, to a certain extent, fetal cells such as amniocytes, blastomeres or cytotrophoblasts. Balanced reciprocal translocations that do not disrupt essential genes and thus do not led to disease symptoms exit in less than one percent of the general population. Since the presence of translocations interferes with homologue pairing in meiosis, many of these individuals experience problems in their reproduction, such as reduced fertility, infertility or a history of spontaneous abortions. The majority of translocation carriers enrolled in our in vitro fertilization (IVF) programs carry simple translocations involving only two autosomes. While most translocations are relatively easy to spot in metaphase cells, the majority of cells biopsied from embryos produced by IVF are in interphase and thus unsuitable for analysis by chromosome banding or FISH-painting. We therefore set out to analyze single interphase cells for presence or absence of specific translocations. Our assay, based on fluorescence in situ hybridization (FISH) of breakpoint-spanning DNA probes, detects translocations in interphase by visual microscopic inspection of hybridization domains. Probes are prepared so that they span a breakpoint and cover several hundred kb of DNA adjacent to the breakpoint. On normal chromosomes, such probes label a contiguous stretch of DNA and produce a single hybridization domain per chromosome in interphase cells. The translocation disrupts the hybridization domain and the resulting two fragments appear as physically separated hybridization domains in

Three-dimensional organization of the human interphase nucleus: Experiments compared to simulations.

NARCIS (Netherlands)

T.A. Knoch (Tobias); C. Münkel (Christian); W. Waldeck (Waldemar); J. Langowski (Jörg)

2000-01-01

markdownabstractDespite the successful linear sequencing of the human genome its three-dimensional structure is widely unknown, although it is important for gene regulation and replication. For a long time the interphase nucleus has been viewed as a 'spaghetti soup' of DNA without much internal

Numerical solution of boundary-integral equations for molecular electrostatics.

Science.gov (United States)

Bardhan, Jaydeep P

2009-03-07

Numerous molecular processes, such as ion permeation through channel proteins, are governed by relatively small changes in energetics. As a result, theoretical investigations of these processes require accurate numerical methods. In the present paper, we evaluate the accuracy of two approaches to simulating boundary-integral equations for continuum models of the electrostatics of solvation. The analysis emphasizes boundary-element method simulations of the integral-equation formulation known as the apparent-surface-charge (ASC) method or polarizable-continuum model (PCM). In many numerical implementations of the ASC/PCM model, one forces the integral equation to be satisfied exactly at a set of discrete points on the boundary. We demonstrate in this paper that this approach to discretization, known as point collocation, is significantly less accurate than an alternative approach known as qualocation. Furthermore, the qualocation method offers this improvement in accuracy without increasing simulation time. Numerical examples demonstrate that electrostatic part of the solvation free energy, when calculated using the collocation and qualocation methods, can differ significantly; for a polypeptide, the answers can differ by as much as 10 kcal/mol (approximately 4% of the total electrostatic contribution to solvation). The applicability of the qualocation discretization to other integral-equation formulations is also discussed, and two equivalences between integral-equation methods are derived.

Subgroup report on grain boundary and interphase boundary structure and properties

International Nuclear Information System (INIS)

Balluffi, R.W.; Cannon, R.M.; Clarke, D.R.; Heuer, A.H.; Ho, P.S.; Kear, B.H.; Vitek, V.; Weertman, J.R.; White, C.L.

1979-01-01

In many high temperature structural applications, the performance characteristics of a materials system are largely controlled by the properties of its grain and interphase boundaries. Failure in creep and fatigue frequently occurs by cavitation, or cracking along grain boundaries. In a few special cases, this failure problem has been overcome by directional alignment of grain and interphase boundaries by various types of metallurgical processing such as directional solidification and directional recrystallization. A good example is to be found in the application of directionally aligned structures in high performance gas-turbine airfoils. However, where fine, equiaxed grain structures are desirable, other methods of controlling grain boundary properties have been developed. Important among these has been the introduction of improvements in primary melting practices, designed to control important impurities. This is of decisive importance because even traces of certain impurity elements present in grain boundaries in high temperature materials can seriously affect properties. Impurities are deleterious and need to be removed. However, in certain cases, (e.g., creep fracture) controlled impurity additions can be beneficial and result in improved properties

Cytoskeletal dynamics in interphase, mitosis and cytokinesis analysed through Agrobacterium-mediated transient transformation of tobacco BY-2 cells.

Science.gov (United States)

Buschmann, H; Green, P; Sambade, A; Doonan, J H; Lloyd, C W

2011-04-01

Transient transformation with Agrobacterium is a widespread tool allowing rapid expression analyses in plants. However, the available methods generate expression in interphase and do not allow the routine analysis of dividing cells. Here, we present a transient transformation method (termed 'TAMBY2') to enable cell biological studies in interphase and cell division. Agrobacterium-mediated transient gene expression in tobacco BY-2 was analysed by Western blotting and quantitative fluorescence microscopy. Time-lapse microscopy of cytoskeletal markers was employed to monitor cell division. Double-labelling in interphase and mitosis enabled localization studies. We found that the transient transformation efficiency was highest when BY-2/Agrobacterium co-cultivation was performed on solid medium. Transformants produced in this way divided at high frequency. We demonstrated the utility of the method by defining the behaviour of a previously uncharacterized microtubule motor, KinG, throughout the cell cycle. Our analyses demonstrated that TAMBY2 provides a flexible tool for the transient transformation of BY-2 with Agrobacterium. Fluorescence double-labelling showed that KinG localizes to microtubules and to F-actin. In interphase, KinG accumulates on microtubule lagging ends, suggesting a minus-end-directed function in vivo. Time-lapse studies of cell division showed that GFP-KinG strongly labels preprophase band and phragmoplast, but not the metaphase spindle. © 2010 The Authors. New Phytologist © 2010 New Phytologist Trust.

Computational modeling of elastic properties of carbon nanotube/polymer composites with interphase regions. Part II: Mechanical modeling

KAUST Repository

Han, Fei

2014-01-01

We present two modeling approaches for predicting the macroscopic elastic properties of carbon nanotubes/polymer composites with thick interphase regions at the nanotube/matrix frontier. The first model is based on local continuum mechanics; the second one is based on hybrid local/non-local continuum mechanics. The key computational issues, including the peculiar homogenization technique and treatment of periodical boundary conditions in the non-local continuum model, are clarified. Both models are implemented through a three-dimensional geometric representation of the carbon nanotubes network, which has been detailed in Part I. Numerical results are shown and compared for both models in order to test convergence and sensitivity toward input parameters. It is found that both approaches provide similar results in terms of homogenized quantities but locally can lead to very different microscopic fields. © 2013 Elsevier B.V. All rights reserved.

Exclusion of NFAT5 from mitotic chromatin resets its nucleo-cytoplasmic distribution in interphase.

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Anaïs Estrada-Gelonch

Full Text Available BACKGROUND: The transcription factor NFAT5 is a major inducer of osmoprotective genes and is required to maintain the proliferative capacity of cells exposed to hypertonic stress. In response to hypertonicity, NFAT5 translocates to the nucleus, binds to regulatory regions of osmoprotective genes and activates their transcription. Besides stimulus-specific regulatory mechanisms, the activity of transcription factors in cycling cells is also regulated by the passage through mitosis, when most transcriptional processes are downregulated. It was not known whether mitosis could be a point of control for NFAT5. METHODOLOGY/PRINCIPAL FINDINGS: Using confocal microscopy we observed that NFAT5 was excluded from chromatin during mitosis in both isotonic and hypertonic conditions. Analysis of NFAT5 deletions showed that exclusion was mediated by the carboxy-terminal domain (CTD. NFAT5 mutants lacking this domain showed constitutive binding to mitotic chromatin independent of tonicity, which caused them to localize in the nucleus and remain bound to chromatin in the subsequent interphase without hypertonic stimulation. We analyzed the contribution of the CTD, DNA binding, and nuclear import and export signals to the subcellular localization of this factor. Our results indicated that cytoplasmic localization of NFAT5 in isotonic conditions required both the exclusion from mitotic DNA and active nuclear export in interphase. Finally, we identified several regions within the CTD of NFAT5, some of them overlapping with transactivation domains, which were separately capable of causing its exclusion from mitotic chromatin. CONCLUSIONS/SIGNIFICANCE: Our results reveal a multipart mechanism regulating the subcellular localization of NFAT5. The transactivating module of NFAT5 switches its function from an stimulus-specific activator of transcription in interphase to an stimulus-independent repressor of binding to DNA in mitosis. This mechanism, together with export

Properties predictive modeling through the concept of a hybrid interphase existing between phases in contact

Science.gov (United States)

Portan, D. V.; Papanicolaou, G. C.

2018-02-01

From practical point of view, predictive modeling based on the physics of composite material behavior is wealth generating; by guiding material system selection and process choices, by cutting down on experimentation and associated costs; and by speeding up the time frame from the research stage to the market place. The presence of areas with different properties and the existence of an interphase between them have a pronounced influence on the behavior of a composite system. The Viscoelastic Hybrid Interphase Model (VHIM), considers the existence of a non-homogeneous viscoelastic and anisotropic interphase having properties depended on the degree of adhesion between the two phases in contact. The model applies for any physical/mechanical property (e.g. mechanical, thermal, electrical and/or biomechanical). Knowing the interphasial variation of a specific property one can predict the corresponding macroscopic behavior of the composite. Moreover, the model acts as an algorithm and a two-way approach can be used: (i) phases in contact may be chosen to get the desired properties of the final composite system or (ii) the initial phases in contact determine the final behavior of the composite system, that can be approximately predicted. The VHIM has been proven, amongst others, to be extremely useful in biomaterial designing for improved contact with human tissues.

Designer interphases for the lithium-oxygen electrochemical cell

KAUST Repository

Choudhury, Snehashis

2017-04-20

An electrochemical cell based on the reversible oxygen reduction reaction: 2Li+ + 2e− + O2 ↔ Li2O2, provides among the most energy dense platforms for portable electrical energy storage. Such Lithium-Oxygen (Li-O2) cells offer specific energies competitive with fossil fuels and are considered promising for electrified transportation. Multiple, fundamental challenges with the cathode, anode, and electrolyte have limited practical interest in Li-O2 cells because these problems lead to as many practical shortcomings, including poor rechargeability, high overpotentials, and specific energies well below theoretical expectations. We create and study in-situ formation of solid-electrolyte interphases (SEIs) based on bromide ionomers tethered to a Li anode that take advantage of three powerful processes for overcoming the most stubborn of these challenges. The ionomer SEIs are shown to protect the Li anode against parasitic reactions and also stabilize Li electrodeposition during cell recharge. Bromine species liberated during the anchoring reaction also function as redox mediators at the cathode, reducing the charge overpotential. Finally, the ionomer SEI forms a stable interphase with Li, which protects the metal in high Gutmann donor number liquid electrolytes. Such electrolytes have been reported to exhibit rare stability against nucleophilic attack by Li2O2 and other cathode reaction intermediates, but also react spontaneously with Li metal anodes. We conclude that rationally designed SEIs able to regulate transport of matter and ions at the electrolyte/anode interface provide a promising platform for addressing three major technical barriers to practical Li-O2 cells.

Designer interphases for the lithium-oxygen electrochemical cell

KAUST Repository

Choudhury, Snehashis; Wan, Charles Tai-Chieh; Al Sadat, Wajdi I.; Tu, Zhengyuan; Lau, Sampson; Zachman, Michael J.; Kourkoutis, Lena F.; Archer, Lynden A.

2017-01-01

An electrochemical cell based on the reversible oxygen reduction reaction: 2Li+ + 2e− + O2 ↔ Li2O2, provides among the most energy dense platforms for portable electrical energy storage. Such Lithium-Oxygen (Li-O2) cells offer specific energies competitive with fossil fuels and are considered promising for electrified transportation. Multiple, fundamental challenges with the cathode, anode, and electrolyte have limited practical interest in Li-O2 cells because these problems lead to as many practical shortcomings, including poor rechargeability, high overpotentials, and specific energies well below theoretical expectations. We create and study in-situ formation of solid-electrolyte interphases (SEIs) based on bromide ionomers tethered to a Li anode that take advantage of three powerful processes for overcoming the most stubborn of these challenges. The ionomer SEIs are shown to protect the Li anode against parasitic reactions and also stabilize Li electrodeposition during cell recharge. Bromine species liberated during the anchoring reaction also function as redox mediators at the cathode, reducing the charge overpotential. Finally, the ionomer SEI forms a stable interphase with Li, which protects the metal in high Gutmann donor number liquid electrolytes. Such electrolytes have been reported to exhibit rare stability against nucleophilic attack by Li2O2 and other cathode reaction intermediates, but also react spontaneously with Li metal anodes. We conclude that rationally designed SEIs able to regulate transport of matter and ions at the electrolyte/anode interface provide a promising platform for addressing three major technical barriers to practical Li-O2 cells.

Mecanobiología de la interfase hueso-implante dental Mechanobiology of bone-dental implant interphase

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Juan Carlos Vanegas Acosta

2010-03-01

Full Text Available La osteointegración es la conexión estructural y funcional entre el hueso y un implante. Cuando un implante se inserta en el hueso, se crea la denominada interfase hueso-implante, una zona de unión entre la superficie del biomaterial del implante y el hueso circundante. La cicatrización de esta interfase depende de las condiciones biológicas del hueso, las características de diseño del implante y la distribución de cargas entre hueso e implante. En este artículo se hace una revisión del proceso de cicatrización de la interfase hueso-implante para el caso de un implante dental. El objetivo es describir la secuencia de eventos biológicos iniciados con la lesión causada por la inserción del implante y que concluyen con la formación de nuevo hueso en la interfase. Esta descripción incluye una novedosa clasificación de los fenómenos mecánicos que intervienen durante el proceso de cicatrización de los tejidos lesionados. Esta descripción mecanobiológica de la interfase hueso-implante dental se utiliza para determinar las características más relevantes a tener en cuenta en la formulación de un modelo matemático de la osteointegración de implantes dentales.The osteointegration is the structural and functional connection between bone and implant. When an implant is inserted in bone, it creates the so-called bone-implant interphase, a joint zone between implant biomaterial surface and the surrounding bone. The healing of this interphase depends on bone biological conditions, characteristic of implant design and the distribution of loads between bone and implant. The aim of present article is to review of healing process of bone-implant interphase for a dental implant and also to describe the sequence of biological events beginning with lesion caused by implant insertion and leading to the formation of a new bone in the interphase. This description includes a novel classification of mechanical phenomena present in the healing

Metallicity at interphase boundaries due to polar catastrophe induced by charge density discontinuity

KAUST Repository

Albar, Arwa; Tahini, Hassan Ali; Schwingenschlö gl, Udo

2018-01-01

the electronic states at stoichiometric SnO/SnO2 (110) interphase boundaries. In this system, one would not expect polar catastrophe to have a role according to state-of-the-art theory because the interface lacks formal charge discontinuity. However, we observe

Topology of genes and nontranscribed sequences in human interphase nuclei

International Nuclear Information System (INIS)

Scheuermann, Markus O.; Tajbakhsh, Jian; Kurz, Anette; Saracoglu, Kaan; Eils, Roland; Lichter, Peter

2004-01-01

Knowledge about the functional impact of the topological organization of DNA sequences within interphase chromosome territories is still sparse. Of the few analyzed single copy genomic DNA sequences, the majority had been found to localize preferentially at the chromosome periphery or to loop out from chromosome territories. By means of dual-color fluorescence in situ hybridization (FISH), immunolabeling, confocal microscopy, and three-dimensional (3D) image analysis, we analyzed the intraterritorial and nuclear localization of 10 genomic fragments of different sequence classes in four different human cell types. The localization of three muscle-specific genes FLNA, NEB, and TTN, the oncogene BCL2, the tumor suppressor gene MADH4, and five putatively nontranscribed genomic sequences was predominantly in the periphery of the respective chromosome territories, independent from transcriptional status and from GC content. In interphase nuclei, the noncoding sequences were only rarely found associated with heterochromatic sites marked by the satellite III DNA D1Z1 or clusters of mammalian heterochromatin proteins (HP1α, HP1β, HP1γ). However, the nontranscribed sequences were found predominantly at the nuclear periphery or at the nucleoli, whereas genes tended to localize on chromosome surfaces exposed to the nuclear interior

A repetitive probe for FISH analysis of bovine interphase nuclei

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Cribiu Edmond

2000-03-01

Full Text Available Abstract The purpose of this study was to generate repetitive DNA sequence probes for the analysis of interphase nuclei by fluorescent in situ hybridisation (FISH. Such probes are useful for the diagnosis of chromosomal abnormalities in bovine preimplanted embryos. Of the seven probes (E1A, E4A, Ba, H1A, W18, W22, W5 that were generated and partially sequenced, five corresponded to previously described Bos taurus repetitive DNA (E1A, E4A, Ba, W18, W5, one probe (W22 shared no homology with other DNA sequences and one (H1A displayed a significant homology with Rattus norvegicus mRNA for secretin receptor transmembrane domain 3. Fluorescent in situ hybridisation was performed on metaphase bovine fibroblast cells and showed that five of the seven probes hybridised most centromeres (E1A, E4A, Ba, W18, W22, one labelled the arms of all chromosomes (W5 and the H1A probe was specific to three chromosomes (ch14, ch20, and ch25. Moreover, FISH with H1A resulted in interpretable signals on interphase nuclei in 88% of the cases, while the other probes yielded only dispersed overlapping signals.

Molecular characterization of composite interfaces

International Nuclear Information System (INIS)

Ishida, H.

1982-01-01

The Fourier Transform Infrared Spectroscopy was applied to elucidate the molecular structures of the glass/matrix interface. The various interfaces and interphases were studied. It is found that the structure of the silane in a treating solution is important in determining the structure of the silane on glass fibers, influences the macroscopic properties of composites. The amount of silane on glass fibers, the state of hydrogen bonding, orientation, copolymerization of the organicfunctionality with the matrix, curing of the silane, and effect of water on the interface were investigated. It is shown that the molecular approach is useful to interpret and predict physicomechanical properties of composites

Crystallography and Interphase Boundary of Martensite and Bainite in Steels

Science.gov (United States)

Furuhara, Tadashi; Chiba, Tadachika; Kaneshita, Takeshi; Wu, Huidong; Miyamoto, Goro

2017-06-01

Grain refinements in lath martensite and bainite structures are crucial for strengthening and toughening of high-strength structural steels. Clearly, crystallography of transformation plays an important role in determining the "grain" sizes in these structures. In the present study, crystallography and intrinsic boundary structure of martensite and bainite are described. Furthermore, various extrinsic factors affecting variant selection and growth kinetics, such as elastic/plastic strain and alloying effects on interphase boundary migration, are discussed.

Control of the interphase interaction and morphology in the organic-inorganic polymer nanocomposites

Czech Academy of Sciences Publication Activity Database

Matějka, Libor; Murias, Piotr

2010-01-01

Roč. 4, č. 10 (2010), s. 45-50 ISSN 1934-8959 R&D Projects: GA AV ČR IAA400500701 Institutional research plan: CEZ:AV0Z40500505 Keywords : organic-inorganic polymer * interphase interaction * nanocomposite Subject RIV: CD - Macromolecular Chemistry http://www.davidpublishing.com

The use of premature chromosome condensation to study in interphase cells the influence of environmental factors on human genetic material

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Vasiliki I. Hatzi

2006-01-01

Full Text Available Nowadays, there is a constantly increasing concern regarding the mutagenic and carcinogenic potential of a variety of harmful environmental factors to which humans are exposed in their natural and anthropogenic environment. These factors exert their hazardous potential in humans' personal (diet, smoking, pharmaceuticals, cosmetics and occupational environment that constitute part of the anthropogenic environment. It is well known that genetic damage due to these factors has dramatic implications for human health. Since most of the environmental genotoxic factors induce arrest or delay in cell cycle progression, the conventional analysis of chromosomes at metaphase may underestimate their genotoxic potential. Premature Chromosome Condensation (PCC induced either by means of cell fusion or specific chemicals, enables the microscopic visualization of interphase chromosomes whose morphology depends on the cell cycle stage, as well as the analysis of structural and numerical aberrations at the G1 and G2 phases of the cell cycle. The PCC has been successfully used in problems involving cell cycle analysis, diagnosis and prognosis of human leukaemia, assessment of interphase chromosome malformations resulting from exposure to radiation or chemicals, as well as elucidation of the mechanisms underlying the conversion of DNA damage into chromosomal damage. In this report, particular emphasis is given to the advantages of the PCC methodology used as an alternative to conventional metaphase analysis in answering questions in the fields of radiobiology, biological dosimetry, toxicogenetics, clinical cytogenetics and experimental therapeutics.

Interphase and magnetotransport of LSMO-PMMA nanocomposites obtained by a sonochemical method

Science.gov (United States)

Romero, Mariano; Pardo, Helena; Faccio, Ricardo; Tumelero, Milton A.; Plá Cid, Cristiani Campos; Castiglioni, Jorge; Pasa, André A.; Mombrú, Álvaro W.

2015-05-01

In this report, we studied the structural, microstructural and compositional trends in a manganite-polymethylmethacrilate (LSMO-PMMA) nanocomposite prepared by a sonochemical method focusing in the study of its interphase and its correlation with magnetotransport. Differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), Raman scattering and X-ray powder diffraction (XRPD) studies showed evidence of PMMA reactivity with partial decomposition at the LSMO nanoparticles interface. Additionally, grazing incidence small angle X-ray scattering (GISAXS) and high resolution transmission electron microscopy (HRTEM) showed information about the microstructure and the separation between nanoparticles in these nanocomposite materials. An enhancement in the low field magnetoresistance (LFMR) respect to pure LSMO was observed for a 20% weight fraction addition of PMMA in the high temperature regime (205-305 K) probably due to the increase in the magnetic disorder at the grain boundaries caused by the ultrasonic treatment. Nevertheless, lower PMMA weight fraction addition showed no enhancement in LFMR respect to pure LSMO, probably in agreement with the higher decomposition rate observed at the interphase.

Chromosomal instability detected by interphase fluorescence in situ hybridization and its relation to p3 alteration in prostate carcinoma in Saudi patients

International Nuclear Information System (INIS)

Al-Maghrabi, Jaudah A.

2005-01-01

Chromosomal instability (CIN) is a feature of human neoplasm. The p53 mutation has been shown to be associated with CIN in many human dysplastic and neoplastic lesions. The objective of this study was to examine CIN and p53 mutations in prostate carcinoma (Pca) resected from Saudi patients. Testing of p53 alterations using immunohistochemistry was performed on 28 archived prostatic carcinoma specimens containing Pca foci from Saudi patients seen at King Abdul-Aziz University Hospital, Jeddah, Kingdom of Saudi Arabia. Chrosomal instability was evaluated in the same tissues by interphase in situ hybridization (IFISH) using centromere probes for chromosomes 7 and 8. Immunochemistry and IFISH were performed at Princess Margaret Hospital, University Health Network, Toronto, Ontario, Canada in 2001. The p53 immunoreactivity was found in 29% in Pca and 0% in benign epithelium. Interphase in situ hybridization revealed numerical chromosomal alterations in keeping with CIN in 63% of p53 positive and 20% p53 negative Pca. No evidence of CIN was seen in non-neoplastic epithelium. We concluded that CIN as determined by IFISH is present in Pca from Saudi patients similarly to those reported in western countries. The p53 mutation occurs relatively infrequently in Pca and associated with the presence of CIN at least in a subset of Pca. (author)

Validation of interphase fluorescence in situ hybridization (iFISH for multiple myeloma using CD138 positive cells

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Renata Kiyomi Kishimoto

2016-06-01

Full Text Available ABSTRACT BACKGROUND: Multiple myeloma is a plasma cell neoplasm with acquired genetic abnormalities of clinical and prognostic importance. Multiple myeloma differs from other hematologic malignancies due to a high fraction of low proliferating malignant plasma cells and the paucity of plasma cells in bone marrow aspiration samples, making cytogenetic analysis a challenge. An abnormal karyotype is found in only one-third of patients with multiple myeloma and interphase fluorescence in situ hybridization is the most useful test for studying the chromosomal abnormalities present in almost 90% of cases. However, it is necessary to study the genetic abnormalities in plasma cells after their identification or selection by morphology, immunophenotyping or sorting. Other challenges are the selection of the most informative FISH panel and determining cut-off levels for FISH probes. This study reports the validation of interphase fluorescence in situ hybridization using CD138 positive cells, according to proposed guidelines published by the European Myeloma Network (EMN in 2012. METHOD: Bone marrow samples from patients with multiple myeloma were used to standardize a panel of five probes [1q amplification, 13q14 deletion, 17p deletion, t(4;14, and t(14;16] in CD138+ cells purified by magnetic cell sorting. RESULTS: This test was validated with a low turnaround time and good reproducibility. Five of six samples showed genetic abnormalities. Monosomy/deletion 13 plus t(4;14 were found in two cases. CONCLUSION: This technique together with magnetic cell sorting is effective and can be used in the routine laboratory practice. In addition, magnetic cell sorting provides a pure plasma cell population that allows other molecular and genomic studies.

A time-series method for automated measurement of changes in mitotic and interphase duration from time-lapse movies.

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Frederic D Sigoillot

Full Text Available Automated time-lapse microscopy can visualize proliferation of large numbers of individual cells, enabling accurate measurement of the frequency of cell division and the duration of interphase and mitosis. However, extraction of quantitative information by manual inspection of time-lapse movies is too time-consuming to be useful for analysis of large experiments.Here we present an automated time-series approach that can measure changes in the duration of mitosis and interphase in individual cells expressing fluorescent histone 2B. The approach requires analysis of only 2 features, nuclear area and average intensity. Compared to supervised learning approaches, this method reduces processing time and does not require generation of training data sets. We demonstrate that this method is as sensitive as manual analysis in identifying small changes in interphase or mitotic duration induced by drug or siRNA treatment.This approach should facilitate automated analysis of high-throughput time-lapse data sets to identify small molecules or gene products that influence timing of cell division.

Nanoscale multilayered and porous carbide interphases prepared by pressure-pulsed reactive chemical vapor deposition for ceramic matrix composites

International Nuclear Information System (INIS)

Jacques, S.; Jouanny, I.; Ledain, O.; Maillé, L.; Weisbecker, P.

2013-01-01

In Ceramic Matrix Composites (CMCs) reinforced by continuous fibers, a good toughness is achieved by adding a thin film called “interphase” between the fiber and the brittle matrix, which acts as a mechanical fuse by deflecting the matrix cracks. Pyrocarbon (PyC), with or without carbide sub-layers, is typically the material of choice to fulfill this role. The aim of this work was to study PyC-free nanoscale multilayered carbide coatings as interphases for CMCs. Nanoscale multilayered (SiC–TiC) n interphases were deposited by pressure-Pulsed Chemical Vapor Deposition (P-CVD) on single filament Hi-Nicalon fibers and embedded in a SiC matrix sheath. The thicknesses of the carbide interphase sub-layers could be made as low as a few nanometers as evidenced by scanning and transmission electron microscopy. By using the P-ReactiveCVD method (P-RCVD), in which the TiC growth involves consumption of SiC, it was not only possible to obtain multilayered (SiC–TiC) n films but also TiC films with a porous multilayered microstructure as a result of the Kirkendall effect. The porosity in the TiC sequences was found to be enhanced when some PyC was added to SiC prior to total RCVD consumption. Because the porosity volume fraction was still not high enough, the role of mechanical fuse of the interphases could not be evidenced from the tensile curves, which remained fully linear even when chemical attack of the fiber surface was avoided.

Demonstrating the Effect of Interphase Mass Transfer in a Transparent Fluidized Bed Reactor

Science.gov (United States)

Saayman, Jean; Nicol, Willie

2011-01-01

A demonstration experiment is described that employs the ozone decomposition reaction at ambient conditions on Fe2O3 impregnated Fluidized Catalytic Cracking (FCC) catalyst. Using a two-dimensional see-through column the importance of interphase mass transfer is clearly illustrated by the significant difference in ozone conversion between the…

In situ reacted rare-earth hexaaluminate interphases

International Nuclear Information System (INIS)

Cain, M.G.; Cain, R.L.; Lewis, M.H.

1997-01-01

A novel in situ reaction between a ceria-doped zirconia interphase coating on Saphikon fibers and an outer alumina coating has resulted in the formation of oriented hexaaluminate platelets which can act as a low fracture energy interface barrier for crack deflection in oxide-oxide ceramic-matrix composites (CMCs). The reaction proceeds only in reducing environments where the reduction of the cerium and zirconium ions to their 3+ valent state causes a destabilization phenomenon consistent with previously reported findings. The diffusion of the cerium from the zirconia into solid solution with the alumina can stabilize the layered hexaaluminate structure. Preferred orientational growth of the hexaaluminate parallel to the coating interface was observed which is the required orientation for enhanced debonding at the fiber/matrix interface in long-fiber-reinforced CMCs

Detection of beta-tubulin in the cytoplasm of the interphasic Entamoeba histolytica trophozoites.

Science.gov (United States)

Gómez-Conde, Eduardo; Vargas-Mejía, Miguel Ángel; Díaz-Orea, María Alicia; Hernández-Rivas, Rosaura; Cárdenas-Perea, María Elena; Guerrero-González, Tayde; González-Barrios, Juan Antonio; Montiel-Jarquín, Álvaro José

2016-08-01

It is known that the microtubules (MT) of Entamoeba histolytica trophozoites form an intranuclear mitotic spindle. However, electron microscopy studies and the employment of anti-beta-tubulin (β-tubulin) antibodies have not exhibited these cytoskeletal structures in the cytoplasm of these parasites. The purpose of this work was to detect β-tubulin in the cytoplasm of interphasic E. histolytica trophozoites. Activated or non-activated HMI-IMSS-strain E. histolytica trophozoites were used and cultured for 72 h at 37 °C in TYI-S-33 medium, and then these were incubated with the anti-β-tubulin antibody of E. histolytica. The anti-β-tubulin antibody reacted with the intranuclear mitotic spindle of E. histolytica-activated trophozoites as control. In contrast, in non-activated interphasic parasites, anti-β-tubulin antibody reacted with diverse puntiform structures in the cytoplasm and with ring-shaped structures localized in the cytoplasm, cellular membrane and endocytic stomas. In this work, for the first time, the presence of β-tubulin is shown in the cytoplasm of E. histolytica trophozoites. Copyright © 2016 Elsevier Inc. All rights reserved.

Hypersensitive responses of cells in the thymus, spleen, and intestinal crypt of mice to interphase death after treatment with x rays and chemical mutagens

International Nuclear Information System (INIS)

Kinuta, Masakatsu

1986-01-01

Upon whole-body exposure of mice to X rays or administration of chemical mutagens, cells in thymus, spleen and intestinal crypt undergo sensitive response to interphase death. We developed an effective method for detecting dead cells in the interphase by scoring stained cells in situ in exposed tissues after staining frozen section with erythrosin B. Cell killing was detected at doses as low as 1 % of lethal doses after treatment with X rays and chemicals. Strain N4 was highly sensitive to interphase-cell-death and hybrids of N4 and resistant strain HT or C3H were also sensitive to cell-death, indicating a dominant trait of the sensitive cell-death response. (author)

Molecular cytogenetic analysis of human blastocysts andcytotrophoblasts by multi-color FISH and Spectra Imaging analyses

Energy Technology Data Exchange (ETDEWEB)

Weier, Jingly F.; Ferlatte, Christy; Baumgartner, Adolf; Jung,Christine J.; Nguyen, Ha-Nam; Chu, Lisa W.; Pedersen, Roger A.; Fisher,Susan J.; Weier, Heinz-Ulrich G.

2006-02-08

Numerical chromosome aberrations in gametes typically lead to failed fertilization, spontaneous abortion or a chromosomally abnormal fetus. By means of preimplantation genetic diagnosis (PGD), we now can screen human embryos in vitro for aneuploidy before transferring the embryos to the uterus. PGD allows us to select unaffected embryos for transfer and increases the implantation rate in in vitro fertilization programs. Molecular cytogenetic analyses using multi-color fluorescence in situ hybridization (FISH) of blastomeres have become the major tool for preimplantation genetic screening of aneuploidy. However, current FISH technology can test for only a small number of chromosome abnormalities and hitherto failed to increase the pregnancy rates as expected. We are in the process of developing technologies to score all 24 chromosomes in single cells within a 3 day time limit, which we believe is vital to the clinical setting. Also, human placental cytotrophoblasts (CTBs) at the fetal-maternal interface acquire aneuploidies as they differentiate to an invasive phenotype. About 20-50% of invasive CTB cells from uncomplicated pregnancies were found aneuploidy, suggesting that the acquisition of aneuploidy is an important component of normal placentation, perhaps limiting the proliferative and invasive potential of CTBs. Since most invasive CTBs are interphase cells and possess extreme heterogeneity, we applied multi-color FISH and repeated hybridizations to investigate individual CTBs. In summary, this study demonstrates the strength of Spectral Imaging analysis and repeated hybridizations, which provides a basis for full karyotype analysis of single interphase cells.

Glucose regulated proteins 78 and 75 bind to the receptor for hyaluronan mediated motility in interphase microtubules

International Nuclear Information System (INIS)

Kuwabara, Hiroko; Yoneda, Masahiko; Hayasaki, Hana; Nakamura, Toshiya; Mori, Hiroshi

2006-01-01

The receptor for hyaluronan mediated motility (RHAMM), which is a hyaluronan-binding protein, is a centrosomal and microtubal protein. Here, we have identified two RHAMM-binding proteins, glucose regulated protein (GRP) 78 and GRP75, using co-immunoprecipitation analysis. These two proteins directly bound to glutathione-S-transferase-RHAMM fusion proteins. By double immunostaining, GRP78 and GRP75 colocalized with RHAMM in interphase microtubules, but were separated in mitotic spindles. Prevention of microtubule polymerization by TN-16 and vincristine sulfate induced RHAMM overexpression without a significant change in GRP78/75. Taken together, GRP78/75 and RHAMM complexes may stabilize microtubules in the interphase, associated with a downregulation of RHAMM. These results reveal a new biochemical activity of RHAMM

Application of Numerical Optimization Methods to Perform Molecular Docking on Graphics Processing Units

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M. A. Farkov

2014-01-01

Full Text Available An analysis of numerical optimization methods for solving a problem of molecular docking has been performed. Some additional requirements for optimization methods according to GPU architecture features were specified. A promising method for implementation on GPU was selected. Its implementation was described and performance and accuracy tests were performed.

Durability of polymer matrix composites for infrastructure: The role of the interphase

Science.gov (United States)

Verghese, Kandathil Nikhil Eapen

1999-12-01

deals with the influence of the sizing material on the fatigue response of cross ply composites made with the help of resin infusion molding. Chapter 2 describes the effects of a controlled set of interphase polymers that have the saine chemical structure but differ from each other in polarity. The importance of the atomic force microscope (AFM) to view and perform nano-indentations on the interphase regions has been demonstrated. Finally, it attempts to tie everything together with the help of the fatigue response of the different composites. Chapter 3 deals only with the vinyl ester resin and examines the influence of network structure on the molecular relaxation behavior (cooperativity) of the glassy polymer. It also tries to make connections between structural features of the glass and fracture toughness as measured in it's glassy state. Chapter 4 extends the results obtained in chapter 3 to examine the cooperativity of pultruded composites made with the different sizings. A correlation between strength and cooperativity is found to exist, with systems having greater cooperativity being stronger. Chapter 5 moves into the area of hygrothermal aging of Derakane 441-400 resin. It looks specifically at identifying a mechanism for the unusual moisture uptake behavior of the polymer subjected to a thermal-spiking environment. This it does by identifying the presence of hydrogen bonding in the resin. Finally, chapters 6 to 8 present experimental and analytical results obtained on PVP K90, Phenoxy and G' sized, AS4/Derakane 411-350 LI vinyl ester composites that were pultruded at Strongwell Inc., on their lab-scale pultruder in Bristol, Virginia.

Experimental evidence of structural transition at the crystal-amorphous interphase boundary between Al and Al2O3

International Nuclear Information System (INIS)

Yang, Z.Q.; He, L.L.; Zhao, S.J.; Ye, H.Q.

2002-01-01

High-resolution transmission electron microscopy observations on the structure of the interphase boundary between crystalline Al and amorphous Al 2 O 3 coating reveal that an interfacial melting transition of Al occurs at 833 K, which is distinctly lower than the bulk melting point of Al. The crystalline lattice planes of Al near the interface bend or small segments of crystalline Al deviated from the matrix Al grains are formed. Stand-off dislocations formed at the interphase boundary are also observed. The amorphous Al 2 O 3 coating plays an important role in retaining the evidence for structural transition at high temperature to room temperature, which makes it possible to make experimental observations. (author)

Evolution of interphase and intergranular stresses in Zr-2.5Nb during room temperature deformation

International Nuclear Information System (INIS)

Cai, S.; Daymond, M.R.; Holt, R.A.; Gharghouri, M.A.; Oliver, E.C.

2009-01-01

Both in situ tension and compression tests have been carried out on textured Zr-2.5Nb plate material at room temperature. Deformation along all the three principle plate directions has been studied and the evolution of interphase and intergranular strains along the loading and the principle Poisson's directions has been investigated by neutron diffraction. The evolution of interphase and intergranular strain was determined by the relative phase properties, crystal properties and texture distribution. The average phase behaviors are similar during tension and compression, where the β-phase in this material is stronger than the α-phase. The asymmetric yielding of the α-{0 0 0 2} grain family results in a relatively large intergranular strain in the loading direction during compression and different dependence of strength during tension and compression on texture. The combination of the thermal residual stress and the asymmetric CRSS in the axis gives the {0 0 0 2} grain family a higher strength in compression than in tension

Quantitative comparison of a human cancer cell surface proteome between interphase and mitosis.

Science.gov (United States)

Özlü, Nurhan; Qureshi, Mohammad H; Toyoda, Yusuke; Renard, Bernhard Y; Mollaoglu, Gürkan; Özkan, Nazlı E; Bulbul, Selda; Poser, Ina; Timm, Wiebke; Hyman, Anthony A; Mitchison, Timothy J; Steen, Judith A

2015-01-13

The cell surface is the cellular compartment responsible for communication with the environment. The interior of mammalian cells undergoes dramatic reorganization when cells enter mitosis. These changes are triggered by activation of the CDK1 kinase and have been studied extensively. In contrast, very little is known of the cell surface changes during cell division. We undertook a quantitative proteomic comparison of cell surface-exposed proteins in human cancer cells that were tightly synchronized in mitosis or interphase. Six hundred and twenty-eight surface and surface-associated proteins in HeLa cells were identified; of these, 27 were significantly enriched at the cell surface in mitosis and 37 in interphase. Using imaging techniques, we confirmed the mitosis-selective cell surface localization of protocadherin PCDH7, a member of a family with anti-adhesive roles in embryos. We show that PCDH7 is required for development of full mitotic rounding pressure at the onset of mitosis. Our analysis provided basic information on how cell cycle progression affects the cell surface. It also provides potential pharmacodynamic biomarkers for anti-mitotic cancer chemotherapy. © 2014 The Authors.

Computational modeling of elastic properties of carbon nanotube/polymer composites with interphase regions. Part II: Mechanical modeling

KAUST Repository

Han, Fei; Azdoud, Yan; Lubineau, Gilles

2014-01-01

We present two modeling approaches for predicting the macroscopic elastic properties of carbon nanotubes/polymer composites with thick interphase regions at the nanotube/matrix frontier. The first model is based on local continuum mechanics

Prediction of battery storage ageing and solid electrolyte interphase property estimation using an electrochemical model

Science.gov (United States)

Ashwin, T. R.; Barai, A.; Uddin, K.; Somerville, L.; McGordon, A.; Marco, J.

2018-05-01

Ageing prediction is often complicated due to the interdependency of ageing mechanisms. Research has highlighted that storage ageing is not linear with time. Capacity loss due to storing the battery at constant temperature can shed more light on parametrising the properties of the Solid Electrolyte Interphase (SEI); the identification of which, using an electrochemical model, is systematically addressed in this work. A new methodology is proposed where any one of the available storage ageing datasets can be used to find the property of the SEI layer. A sensitivity study is performed with different molecular mass and densities which are key parameters in modelling the thickness of the SEI deposit. The conductivity is adjusted to fine tune the rate of capacity fade to match experimental results. A correlation is fitted for the side reaction variation to capture the storage ageing in the 0%-100% SoC range. The methodology presented in this paper can be used to predict the unknown properties of the SEI layer which is difficult to measure experimentally. The simulation and experimental results show that the storage ageing model shows good accuracy for the cases at 50% and 90% and an acceptable agreement at 20% SoC.

Interphase vs confinement in starch-clay bionanocomposites.

Science.gov (United States)

Coativy, Gildas; Chevigny, Chloé; Rolland-Sabaté, Agnès; Leroy, Eric; Lourdin, Denis

2015-03-06

Starch-clay bionanocomposites containing 1-10% of natural montmorillonite were elaborated by melt processing in the presence of water. A complex macromolecular dynamics behavior was observed: depending on the clay content, an increase of the glass transition temperature and/or the presence of two overlapped α relaxation peaks were detected. Thanks to a model allowing the prediction of the average interparticle distance, and its comparison with the average size of starch macromolecules, it was possible to associate these phenomena to different populations of macromolecules. In particular, it seems that for high clay content (10%), the slowdown of segmental relaxation due to confinement of the starch macromolecules between the clay tactoïds is the predominant phenomenon. While for lower clay contents (3-5%), a significant modification of chain relaxation seems to occur, due to the formation of an interphase by the starch macromolecules in the vicinity of clay nanoparticles coexisting with the bulk polymer. Copyright © 2014 Elsevier Ltd. All rights reserved.

SAP-like domain in nucleolar spindle associated protein mediates mitotic chromosome loading as well as interphase chromatin interaction

Energy Technology Data Exchange (ETDEWEB)

Verbakel, Werner, E-mail: werner.verbakel@chem.kuleuven.be [Laboratory of Biomolecular Dynamics, Katholieke Universiteit Leuven, Celestijnenlaan 200G, Bus 2403, 3001 Heverlee (Belgium); Carmeliet, Geert, E-mail: geert.carmeliet@med.kuleuven.be [Laboratory of Experimental Medicine and Endocrinology, Katholieke Universiteit Leuven, Herestraat 49, Bus 902, 3000 Leuven (Belgium); Engelborghs, Yves, E-mail: yves.engelborghs@fys.kuleuven.be [Laboratory of Biomolecular Dynamics, Katholieke Universiteit Leuven, Celestijnenlaan 200G, Bus 2403, 3001 Heverlee (Belgium)

2011-08-12

Highlights: {yields} The SAP-like domain in NuSAP is a functional DNA-binding domain with preference for dsDNA. {yields} This SAP-like domain is essential for chromosome loading during early mitosis. {yields} NuSAP is highly dynamic on mitotic chromatin, as evident from photobleaching experiments. {yields} The SAP-like domain also mediates NuSAP-chromatin interaction in interphase nucleoplasm. -- Abstract: Nucleolar spindle associated protein (NuSAP) is a microtubule-stabilizing protein that localizes to chromosome arms and chromosome-proximal microtubules during mitosis and to the nucleus, with enrichment in the nucleoli, during interphase. The critical function of NuSAP is underscored by the finding that its depletion in HeLa cells results in various mitotic defects. Moreover, NuSAP is found overexpressed in multiple cancers and its expression levels often correlate with the aggressiveness of cancer. Due to its localization on chromosome arms and combination of microtubule-stabilizing and DNA-binding properties, NuSAP takes a special place within the extensive group of spindle assembly factors. In this study, we identify a SAP-like domain that shows DNA binding in vitro with a preference for dsDNA. Deletion of the SAP-like domain abolishes chromosome arm binding of NuSAP during mitosis, but is not sufficient to abrogate its chromosome-proximal localization after anaphase onset. Fluorescence recovery after photobleaching experiments revealed the highly dynamic nature of this NuSAP-chromatin interaction during mitosis. In interphase cells, NuSAP also interacts with chromatin through its SAP-like domain, as evident from its enrichment on dense chromatin regions and intranuclear mobility, measured by fluorescence correlation spectroscopy. The obtained results are in agreement with a model where NuSAP dynamically stabilizes newly formed microtubules on mitotic chromosomes to enhance chromosome positioning without immobilizing these microtubules. Interphase Nu

SAP-like domain in nucleolar spindle associated protein mediates mitotic chromosome loading as well as interphase chromatin interaction

International Nuclear Information System (INIS)

Verbakel, Werner; Carmeliet, Geert; Engelborghs, Yves

2011-01-01

Highlights: → The SAP-like domain in NuSAP is a functional DNA-binding domain with preference for dsDNA. → This SAP-like domain is essential for chromosome loading during early mitosis. → NuSAP is highly dynamic on mitotic chromatin, as evident from photobleaching experiments. → The SAP-like domain also mediates NuSAP-chromatin interaction in interphase nucleoplasm. -- Abstract: Nucleolar spindle associated protein (NuSAP) is a microtubule-stabilizing protein that localizes to chromosome arms and chromosome-proximal microtubules during mitosis and to the nucleus, with enrichment in the nucleoli, during interphase. The critical function of NuSAP is underscored by the finding that its depletion in HeLa cells results in various mitotic defects. Moreover, NuSAP is found overexpressed in multiple cancers and its expression levels often correlate with the aggressiveness of cancer. Due to its localization on chromosome arms and combination of microtubule-stabilizing and DNA-binding properties, NuSAP takes a special place within the extensive group of spindle assembly factors. In this study, we identify a SAP-like domain that shows DNA binding in vitro with a preference for dsDNA. Deletion of the SAP-like domain abolishes chromosome arm binding of NuSAP during mitosis, but is not sufficient to abrogate its chromosome-proximal localization after anaphase onset. Fluorescence recovery after photobleaching experiments revealed the highly dynamic nature of this NuSAP-chromatin interaction during mitosis. In interphase cells, NuSAP also interacts with chromatin through its SAP-like domain, as evident from its enrichment on dense chromatin regions and intranuclear mobility, measured by fluorescence correlation spectroscopy. The obtained results are in agreement with a model where NuSAP dynamically stabilizes newly formed microtubules on mitotic chromosomes to enhance chromosome positioning without immobilizing these microtubules. Interphase NuSAP-chromatin interaction

The effect of the inter-phase delay interval in the spontaneous object recognition test for pigs

DEFF Research Database (Denmark)

Kornum, Birgitte Rahbek; Thygesen, Kristin Sjølie; Nielsen, Thomas Rune

2007-01-01

In the neuroscience community interest for using the pig is growing. Several disease models have been developed creating a need for validation of behavioural paradigms in these animals. Here, we report the effect of different inter-phase delay intervals on the performance of Göttingen minipigs...

The Effect of 1-Pentylamine as Solid Electrolyte Interphase Precursor on Lithium Metal Anodes

International Nuclear Information System (INIS)

Ding, Markus S.; Koch, Stephan L.; Passerini, Stefano

2017-01-01

Highlights: • Manufacturing of a well-controlled artificial SEI on lithium metal electrodes. • Native SEI-free lithium electrodes. • Lithium electrodes with decreased impedance and overpotential due to artificial SEI. • Process development to remove influence of native SEI. • 1-pentylamine in n-pentane as artificial SEI precursor for lithium metal. - Abstract: In this study, the formation of an artificial primary solid electrolyte interphase on a fresh Li surface, via reaction with 1-pentylamine (PA), is reported, allowing removing the influence of the metal electrode’s prior history. Electrochemical impedance spectroscopy, galvanostatic cycling, scanning electron microscopy (SEM) and Fourier transform infrared spectroscopy (FTIR) are used in order to investigate the effect of PA as solid electrolyte interphase precursor on Li metal. It is shown that pretreating native SEI-free Li metal surfaces with 1 M PA in n-pentane sharply decreases the electrode impedance and overpotential with respect to the treatment with only n-pentane. The treatment with 1 M PA in n-pentane results in surface roughening, but no increase of dendrite formation upon cycling. However, the use of higher PA concentration (5 M) increases impedance and overpotential and leads to dendrite growth.

Stable cycling of double-walled silicon nanotube battery anodes through solid–electrolyte interphase control

KAUST Repository

Wu, Hui

2012-03-25

Although the performance of lithium ion-batteries continues to improve, their energy density and cycle life remain insufficient for applications in consumer electronics, transport and large-scale renewable energy storage 1-5. Silicon has a large charge storage capacity and this makes it an attractive anode material, but pulverization during cycling and an unstable solid-electrolyte interphase has limited the cycle life of silicon anodes to hundreds of cycles 6-11. Here, we show that anodes consisting of an active silicon nanotube surrounded by an ion-permeable silicon oxide shell can cycle over 6,000 times in half cells while retaining more than 85% of their initial capacity. The outer surface of the silicon nanotube is prevented from expansion by the oxide shell, and the expanding inner surface is not exposed to the electrolyte, resulting in a stable solid-electrolyte interphase. Batteries containing these double-walled silicon nanotube anodes exhibit charge capacities approximately eight times larger than conventional carbon anodes and charging rates of up to 20C (a rate of 1C corresponds to complete charge or discharge in one hour). © 2012 Macmillan Publishers Limited. All rights reserved.

Exploration of 'over kill effect' of high-LET Ar- and Fe-ions by evaluating the fraction of non-hit cell and interphase death

International Nuclear Information System (INIS)

Mehnati, P.; Sasaki, Hiroshi; Morimoto, Shigeko; Yatagai, Fumio; Hanaoka, Fumio; Furusawa, Yoshiya; Kanai, Tatsuaki; Kobayashi, Yasuhiko; Wada, Seiichi

2005-01-01

The reason why relative biological effectiveness (RBE) for cell killing fell to less than unity (1.0) with very high-linear energy transfer (LET) heavy-ions ( 40 Ar: 1,640 keV/μm; 56 Fe: 780, 1,200, 2,000 keV/μm) was explored by evaluating the fraction of non-hit cell (time-lapse observation) and cells undergoing interphase death (calculation based on our previous data). Chinese hamster ovary (CHO) cells were exposed to 4 Gy (30% survival dose) of Ar (1,640 keV/μm) or Fe-ions (2,000 keV/μm). About 20% of all cells were judged to be non-hit, and about 10% cells survived radiation damage. About 70% cells died after dividing at least once (reproductive death) or without dividing (interphase death). RBE for reproductive (RBE[R]) and interphase (RBE[I]) death showed a similar LET dependence with maximum around 200 keV/μm. In this LET region, at 30% survival level, about 10% non-survivors underwent interphase death. The corresponding value for very high-LET Fe-ions (2,000 keV/μm) was not particularly high (-15%), whereas that for X-rays was less than 3%. However, reproductive death (67%) predominated over interphase death (33%) even in regard to rather severely damaged cells (1% survival level) after exposure to Fe-ions (2,000 keV/μm). These indicate that interphase death is a type of cell death characteristic for the cells exposed to high-LET radiation and is not caused by 'cellular over kill effect'. Both NHF37 (non-hit fraction at 37% survival) and inactivation cross-section for reproductive death (σ[R]) began to increase when LET exceeded 100 keV/μm. The exclusion of non-hit fraction in the calculation of surviving fraction partially prevented the fall of RBE[R] when LET exceeded 200 keV/μm. On the other hand, the mean number of lethal damage per unit dose (NLD/Gy) showed the same LET-dependent pattern as RBE[R]. These suggest that the increase in non-hit fraction and σ[R] with an increasing LET is caused by enhanced clustering of ionization and DNA damage

Chromosomal Rearrangements in Post-Chernobyl Papillary Thyroid Carcinomas: Evaluation by Spectral Karyotyping and Automated Interphase FISH

Directory of Open Access Journals (Sweden)

Ludwig Hieber

2011-01-01

Full Text Available Structural genomic rearrangements are frequent findings in human cancers. Therefore, papillary thyroid carcinomas (PTCs were investigated for chromosomal aberrations and rearrangements of the RET proto-oncogene. For this purpose, primary cultures from 23 PTC have been established and metaphase preparations were analysed by spectral karyotyping (SKY. In addition, interphase cell preparations of the same cases were investigated by fluorescence in situ hybridisation (FISH for the presence of RET/PTC rearrangements using RET-specific DNA probes. SKY analysis of PTC revealed structural aberrations of chromosome 11 and several numerical aberrations with frequent loss of chromosomes 20, 21, and 22. FISH analysis for RET/PTC rearrangements showed prevalence of this rearrangement in 72% (16 out of 22 of cases. However, only subpopulations of tumour cells exhibited this rearrangement indicating genetic heterogeneity. The comparison of visual and automated scoring of FISH signals revealed concordant results in 19 out of 22 cases (87% indicating reliable scoring results using the optimised scoring parameter for RET/PTC with the automated Metafer4 system. It can be concluded from this study that genomic rearrangements are frequent in PTC and therefore important events in thyroid carcinogenesis.

Numerical Simulation of Non-Equilibrium Two-Phase Wet Steam Flow through an Asymmetric Nozzle

Directory of Open Access Journals (Sweden)

Miah Md Ashraful Alam

2017-11-01

Full Text Available The present study reported of the numerical investigation of a high-speed wet steam flow through an asymmetric nozzle. The spontaneous non-equilibrium homogeneous condensation of wet steam was numerically modeled based on the classical nucleation theory and droplet growth rate equation combined with the field conservations within the computational fluid dynamics (CFD code of ANSYS Fluent 13.0. The equations describing droplet formations and interphase change were solved sequentially after solving the main flow conservation equations. The calculations were carried out assuming the flow two-dimensional, compressible, turbulent, and viscous. The SST k-ω model was used for modeling the turbulence within an unstructured mesh solver. The validation of numerical model was accomplished, and the results showed a good agreement between the numerical simulation and experimental data. The effect of spontaneous non-equilibrium condensation on the jet and shock structures was revealed, and the condensation shown a great influence on the jet structure.

A contribution of glutathione to interphase death of dividing cells

International Nuclear Information System (INIS)

Rybina, V.V.; Korystov, Yu.N.; Degtyareva, O.V.; Dobrovinskaya, O.R.; Ehjdus, L.Kh.

1988-01-01

A study was made of a change in the content of reduced glutathionine (GSH) in Ehrlich ascites tumor (EAT) cells after irradiation with doses evoking their interphase death (ID). GSH content was determined in a suspension of EAT cells fixed by hot ethanol. The postirradiation decrease in the GSH content of the suspension was due to its oxidation by hydrogen peroxide resulting from radiochemical reactions after releasing thereof from cells upon fixation. In the absence of an irradiated medium no changes occurred in the GSH content of EAT cells. It is concluded that ID of EAT cells is not associated with the radiation-induced decrease in the content of GSH, an endogenous antioxidant

Organization of an interphase system for the coupling of WINS-D4 and SNAP-3D programs

International Nuclear Information System (INIS)

Frias Suarez, D.

1989-01-01

In this report a modular system developed for the CC-1 critical assembly's physical calculation is described. It was based upon the WINS-D4 and SNAP-3D codes, which are coupled by means of an interphase module and a groups diffusion cross sections library

Effect of elastic interphase strains on extinction in aging nimonic type alloys

International Nuclear Information System (INIS)

Gitgarts, M.I.; Ivashin, V.V.

1977-01-01

The effect of νsup(')-phase separation processes on the variation of (3) CuKsub(α) diffraction line integral intensity in KhN67VMTYu alloy ageing has been investigated, the alloy being characterized by various degrees of volumetric inconsistency between the separation phase and matrix. The ageing of KhN67VMTYu alloy, in which the separation of the νsup(')-phase does not cause interphase strains, is not accompanied by abatement of extinction: the diffraction line intensity is practically the same for both aged and tempered specimens

Numerical scheme of WAHA code for simulation of fast transients in piping systems

International Nuclear Information System (INIS)

Iztok Tiselj

2005-01-01

Full text of publication follows: A research project of the 5. EU program entitled 'Two-phase flow water hammer transients and induced loads on materials and structures of nuclear power plants' (WAHA loads) has been initiated in Fall 2000 and ended in Spring 2004. Numerical scheme used in WAHA code is responsibility of 'Jozef Stefan Institute and is briefly described in the present work. Mathematical model is based on a 6-equation two-fluid model for inhomogeneous non-equilibrium two-phase flow, which can be written in vectorial form as: A δΨ-vector/δt + B δΨ-vector/δx = S-vector. Hyperbolicity of the equations is a prerequisite and is ensured with virtual mass term and interfacial pressure term, however, equations are not unconditionally hyperbolic. Flow-regime map used in WAHA code consists of dispersed, and horizontally stratified flow correlations. The closure laws describe interface heat and mass transfer (condensation model, flashing...), the inter-phase friction, and wall friction. For the modeling of water hammer additional terms due to the pipe elasticity are considered. For the calculation of the thermodynamic state a new set of water properties subroutines was created. Numerical scheme of the WAHA code is based on Godunov characteristic upwind methods. Advanced numerical methods based on high-resolution shock-capturing schemes, which were originally developed for high-speed gas dynamics are used. These schemes produce solutions with a substantially reduced numerical diffusion and allow the accurate modeling of flow discontinuities. Code is using non-conservative variables Ψ-vector = (p, α, ν f , ν g , u f , u g ), however, according to current experience, the non-conservation is not a major problem for the fast transients like water hammers. The following operator splitting is used in the code: 1) Convection and non-relaxation source terms: A δΨ-vector/δt + B δΨ-vector/δx S-vector non relaxation 2) Relaxation (inter-phase exchange) source

H3S10ph broadly marks early-replicating domains in interphase ESCs and shows reciprocal antagonism with H3K9me2.

Science.gov (United States)

Chen, Carol C L; Goyal, Preeti; Karimi, Mohammad M; Abildgaard, Marie H; Kimura, Hiroshi; Lorincz, Matthew C

2018-01-01

Phosphorylation of histone H3 at serine 10 (H3S10ph) by Aurora kinases plays an important role in mitosis; however, H3S10ph also marks regulatory regions of inducible genes in interphase mammalian cells, implicating mitosis-independent functions. Using the fluorescent ubiquitin-mediated cell cycle indicator (FUCCI), we found that 30% of the genome in interphase mouse embryonic stem cells (ESCs) is marked with H3S10ph. H3S10ph broadly demarcates gene-rich regions in G1 and is positively correlated with domains of early DNA replication timing (RT) but negatively correlated with H3K9me2 and lamin-associated domains (LADs). Consistent with mitosis-independent kinase activity, this pattern was preserved in ESCs treated with Hesperadin, a potent inhibitor of Aurora B/C kinases. Disruption of H3S10ph by expression of nonphosphorylatable H3.3S10A results in ectopic spreading of H3K9me2 into adjacent euchromatic regions, mimicking the phenotype observed in Drosophila JIL-1 kinase mutants . Conversely, interphase H3S10ph domains expand in Ehmt1 (also known as Glp ) null ESCs, revealing that H3S10ph deposition is restricted by H3K9me2. Strikingly, spreading of H3S10ph at RT transition regions (TTRs) is accompanied by aberrant transcription initiation of genes co-oriented with the replication fork in Ehmt1 -/- and Ehmt2 -/- ESCs, indicating that establishment of repressive chromatin on the leading strand following DNA synthesis may depend upon these lysine methyltransferases. H3S10ph is also anti-correlated with H3K9me2 in interphase murine embryonic fibroblasts (MEFs) and is restricted to intragenic regions of actively transcribing genes by EHMT2. Taken together, these observations reveal that H3S10ph may play a general role in restricting the spreading of repressive chromatin in interphase mammalian cells. © 2018 Chen et al.; Published by Cold Spring Harbor Laboratory Press.

Structural analysis of a coating of TiN over a Cu-Ti-Cr alloy: Study of the Cu-Ti interphase

International Nuclear Information System (INIS)

Villegas Vejar, C; Suazo, A; Radtk, H; Carrasco, C

2004-01-01

The crystalline structure of a thin film of TiN deposited by DC planar magnetron sputtering over a ternary copper alloy was studied. A fine film of titanium was deposited between the coating and the substrate for better adherence. The samples were analyzed with a transmission electron microscope to determine the structure of each of the components as well as the network distortion in the Cu-Ti interphase. The results were complemented with previous X-ray diffraction analyses to identify the network parameter for each of the study components and the respective residual tensions. This study shows the agreement between the network distortion and the residual tensions that were measured, and also relates the theory of crystalline coherence with the experimentally calculated break down by electron diffraction in the Cu-Ti interphase (CW)

Recombination efficiency of molecular hydrogen on interstellar grains - II: A numerical study

International Nuclear Information System (INIS)

Chakrabarti, S.K.; Ankan, Das; Kinsuk, Acharyya; Sonali, Chakrabarti

2006-05-01

Knowledge of the recombination time on the grain surfaces has been a major obstacle in deciding the production rate of molecular hydrogen and other molecules in the interstellar medium. We present a numerical study to compute this time for molecular hydrogen for various cloud and grain parameters. We also find the time dependence, particularly when a grain is freshly injected into the system. Apart from the fact that the recombination times seem to be functions of the grain parameters such as the activation barrier energy, temperature etc., our result also shows the dependence on the number of sites in the grain S and the effective accretion rate per site a s of atomic hydrogen. To put simply the average time that a pair of atomic hydrogens will take to produce one molecular hydrogen depends on how heavily the grain is already populated by atomic and molecular hydrogens and how fast the hopping and desorption times are. We show that if we write the average recombination time as T r ∼ S α /A H , where, A H is the hopping rate, then α could be much greater than 1 for all astrophysically relevant accretion rates. Thus the average formation rate of H 2 is also dependent on the grain parameters, temperature and the accretion rate. We believe that our results will affect the overall rate of the formation of complex molecules such as methanol which requires successive hydrogenation on the grain surfaces in the interstellar medium. (author)

Numerical Study on Couette Flow in Nanostructured Channel using Molecular-continuum Hybrid Method

Energy Technology Data Exchange (ETDEWEB)

Kim, Youngjin; Jeong, Myunggeun; Ha, Man Yeong [Pusan Nat’l Univ., Busan (Korea, Republic of)

2017-06-15

A molecular-continuum hybrid method was developed to simulate microscale and nanoscale fluids where continuum fluidic cannot be used to predict Couette flow. Molecular dynamics simulation is used near the solid surface where the flow cannot be predicted by continuum fluidic, and Navier-Stokes equations are used in the other regions. Numerical simulation of Couette flow was performed using the hybrid method to investigate the effect of solid-liquid interaction and surface roughness in a nanochannel. It was found that the solid-liquid interaction and surface roughness influence the boundary condition. When the surface energy is low, slippage occurs near the solid surface, and the magnitude of slippage decreases with increase in surface energy. When the surface energy is high, a locking boundary condition is formed. The roughness disturbs slippage near the solid surface and promotes the locking boundary condition.

Numerical methodologies for investigation of moderate-velocity flow using a hybrid computational fluid dynamics - molecular dynamics simulation approach

International Nuclear Information System (INIS)

Ko, Soon Heum; Kim, Na Yong; Nikitopoulos, Dimitris E.; Moldovan, Dorel; Jha, Shantenu

2014-01-01

Numerical approaches are presented to minimize the statistical errors inherently present due to finite sampling and the presence of thermal fluctuations in the molecular region of a hybrid computational fluid dynamics (CFD) - molecular dynamics (MD) flow solution. Near the fluid-solid interface the hybrid CFD-MD simulation approach provides a more accurate solution, especially in the presence of significant molecular-level phenomena, than the traditional continuum-based simulation techniques. It also involves less computational cost than the pure particle-based MD. Despite these advantages the hybrid CFD-MD methodology has been applied mostly in flow studies at high velocities, mainly because of the higher statistical errors associated with low velocities. As an alternative to the costly increase of the size of the MD region to decrease statistical errors, we investigate a few numerical approaches that reduce sampling noise of the solution at moderate-velocities. These methods are based on sampling of multiple simulation replicas and linear regression of multiple spatial/temporal samples. We discuss the advantages and disadvantages of each technique in the perspective of solution accuracy and computational cost.

Interphase death and repair of radiation injuries to thoracic aorta endothelium of mammals

International Nuclear Information System (INIS)

Shcherbova, E.N.; Ivanov, Yu.V.

1978-01-01

Using the method of plane preparations injury to the thoracic aorta endothelium of guinea-pigs, rats and rabbits exposed to various doses of γ-rays ( 60 Co) has been studied. The value of the threshold dose, tested by diminution of the endothelial cell quantity, has been found to be 250 R for guinea-pigs, 830 R, for rats and 880 R, for rabbits. It has been shown by means of the fractionated irradiation model that the interphase endothelial cells of guinea-pigs and rats can recover from sublethal radiation injuries

Molecular Line Emission from Multifluid Shock Waves. I. Numerical Methods and Benchmark Tests

Science.gov (United States)

Ciolek, Glenn E.; Roberge, Wayne G.

2013-05-01

We describe a numerical scheme for studying time-dependent, multifluid, magnetohydrodynamic shock waves in weakly ionized interstellar clouds and cores. Shocks are modeled as propagating perpendicular to the magnetic field and consist of a neutral molecular fluid plus a fluid of ions and electrons. The scheme is based on operator splitting, wherein time integration of the governing equations is split into separate parts. In one part, independent homogeneous Riemann problems for the two fluids are solved using Godunov's method. In the other, equations containing the source terms for transfer of mass, momentum, and energy between the fluids are integrated using standard numerical techniques. We show that, for the frequent case where the thermal pressures of the ions and electrons are Lt magnetic pressure, the Riemann problems for the neutral and ion-electron fluids have a similar mathematical structure which facilitates numerical coding. Implementation of the scheme is discussed and several benchmark tests confirming its accuracy are presented, including (1) MHD wave packets ranging over orders of magnitude in length- and timescales, (2) early evolution of multifluid shocks caused by two colliding clouds, and (3) a multifluid shock with mass transfer between the fluids by cosmic-ray ionization and ion-electron recombination, demonstrating the effect of ion mass loading on magnetic precursors of MHD shocks. An exact solution to an MHD Riemann problem forming the basis for an approximate numerical solver used in the homogeneous part of our scheme is presented, along with derivations of the analytic benchmark solutions and tests showing the convergence of the numerical algorithm.

MOLECULAR LINE EMISSION FROM MULTIFLUID SHOCK WAVES. I. NUMERICAL METHODS AND BENCHMARK TESTS

International Nuclear Information System (INIS)

Ciolek, Glenn E.; Roberge, Wayne G.

2013-01-01

We describe a numerical scheme for studying time-dependent, multifluid, magnetohydrodynamic shock waves in weakly ionized interstellar clouds and cores. Shocks are modeled as propagating perpendicular to the magnetic field and consist of a neutral molecular fluid plus a fluid of ions and electrons. The scheme is based on operator splitting, wherein time integration of the governing equations is split into separate parts. In one part, independent homogeneous Riemann problems for the two fluids are solved using Godunov's method. In the other, equations containing the source terms for transfer of mass, momentum, and energy between the fluids are integrated using standard numerical techniques. We show that, for the frequent case where the thermal pressures of the ions and electrons are << magnetic pressure, the Riemann problems for the neutral and ion-electron fluids have a similar mathematical structure which facilitates numerical coding. Implementation of the scheme is discussed and several benchmark tests confirming its accuracy are presented, including (1) MHD wave packets ranging over orders of magnitude in length- and timescales, (2) early evolution of multifluid shocks caused by two colliding clouds, and (3) a multifluid shock with mass transfer between the fluids by cosmic-ray ionization and ion-electron recombination, demonstrating the effect of ion mass loading on magnetic precursors of MHD shocks. An exact solution to an MHD Riemann problem forming the basis for an approximate numerical solver used in the homogeneous part of our scheme is presented, along with derivations of the analytic benchmark solutions and tests showing the convergence of the numerical algorithm.

Interphase death of dividing cells. Kinetics of death of cultured Chinese hamster fibroblasts after irradiation with various doses

International Nuclear Information System (INIS)

Kublik, L.N.; Veksler, A.M.; Ehjdus, L.Kh.

1989-01-01

In studying the kinetics of interphase death (ID) of cultured Chinese hamster cells after irradiation with doses of 100 to 800 Gy the authors showed an increase in the ID rate with increasing radiation dose; the presence of serum in the medium both during and after irradiation prevents the cell death

Ase1p Organizes Antiparallel Microtubule Arrays during Interphase and Mitosis in Fission YeastV⃞

OpenAIRE

Loïodice, Isabelle; Staub, Jayme; Setty, Thanuja Gangi; Nguyen, Nam-Phuong T.; Paoletti, Anne; Tran, P. T.

2005-01-01

Proper microtubule organization is essential for cellular processes such as organelle positioning during interphase and spindle formation during mitosis. The fission yeast Schizosaccharomyces pombe presents a good model for understanding microtubule organization. We identify fission yeast ase1p, a member of the conserved ASE1/PRC1/MAP65 family of microtubule bundling proteins, which functions in organizing the spindle midzone during mitosis. Using fluorescence live cell imaging, we show that ...

Glass-water interphase reactivity with calcium rich solutions

International Nuclear Information System (INIS)

Chave, T.; Frugier, P.; Gin, S.; Chave, T.; Ayral, A.

2011-01-01

The effect of calcium on synthetic glass alteration mechanisms has been studied. It is known that the higher the calcium content in the glass, the higher the forward rate. However, in a confined medium reaching apparent saturation state and a pH (90 degrees C) around 9, synthetic calcium-bearing glasses are those with the lowest alteration rates. This work brings new and fundamental evidence toward understanding the alteration mechanisms: the rate-decreasing effect of calcium exists even if the calcium comes from the solution. Calcium from solution reacts with silica network in the hydrated layer at the glass surface. The calcium effect on the alteration kinetics is explained by the condensation of a passivating reactive interphase (PRI) whose passivating properties are strongly enhanced when calcium participates in its construction. These experiments provide new evidence of the role of condensation mechanisms in glass alteration. This better understanding of the calcium effect on glass long-term behavior will be useful both for improving glass formulations and for understanding the influence of the water composition. (authors)

HIGH-ENERGY COSMIC-RAY DIFFUSION IN MOLECULAR CLOUDS: A NUMERICAL APPROACH

International Nuclear Information System (INIS)

Fatuzzo, M.; Melia, F.; Todd, E.; Adams, F. C.

2010-01-01

The propagation of high-energy cosmic rays (CRs) through giant molecular clouds constitutes a fundamental process in astronomy and astrophysics. The diffusion of CRs through these magnetically turbulent environments is often studied through the use of energy-dependent diffusion coefficients, although these are not always well motivated theoretically. Now, however, it is feasible to perform detailed numerical simulations of the diffusion process computationally. While the general problem depends upon both the field structure and particle energy, the analysis may be greatly simplified by dimensionless analysis. That is, for a specified purely turbulent field, the analysis depends almost exclusively on a single parameter-the ratio of the maximum wavelength of the turbulent field cells to the particle gyration radius. For turbulent magnetic fluctuations superimposed over an underlying uniform magnetic field, particle diffusion depends on a second dimensionless parameter that characterizes the ratio of the turbulent to uniform magnetic field energy densities. We consider both of these possibilities and parametrize our results to provide simple quantitative expressions that suitably characterize the diffusion process within molecular cloud environments. Doing so, we find that the simple scaling laws often invoked by the high-energy astrophysics community to model CR diffusion through such regions appear to be fairly robust for the case of a uniform magnetic field with a strong turbulent component, but are only valid up to ∼50 TeV particle energies for a purely turbulent field. These results have important consequences for the analysis of CR processes based on TeV emission spectra associated with dense molecular clouds.

Interphase transfer kinetics of uranium using the drop method, Lewis cell, and Kenics mixer

International Nuclear Information System (INIS)

Horner, D.E.; Mailen, J.C.; Thiel, S.W.; Scott, T.C.; Yates, R.G.

1979-05-01

The rate constants for the interphase transfer of uranium between 3.5 M HNO 3 and tributyl phosphate (TBP) - normal hydrocarbon diluent solutions have been measured using the single drop method, Lewis cell method, and a Kenics mixer - centrifugal separator. Rate constants obtained by all methods were the same within experimental error. The variables studied that affect the rate constants include the TBP concentration, the acidity and total neutral nitrate concentrations of the aqueous phase, and temperature. Results of these tests indicate that the rate controlling mechanism is chemical reaction at the interface

Protein kinase C zeta suppresses low- or high-grade colorectal cancer (CRC) phenotypes by interphase centrosome anchoring.

Science.gov (United States)

Deevi, Ravi Kiran; Javadi, Arman; McClements, Jane; Vohhodina, Jekaterina; Savage, Kienan; Loughrey, Maurice Bernard; Evergren, Emma; Campbell, Frederick Charles

2018-04-01

Histological grading provides prognostic stratification of colorectal cancer (CRC) by scoring heterogeneous phenotypes. Features of aggressiveness include aberrant mitotic spindle configurations, chromosomal breakage, and bizarre multicellular morphology, but pathobiology is poorly understood. Protein kinase C zeta (PKCz) controls mitotic spindle dynamics, chromosome segregation, and multicellular patterns, but its role in CRC phenotype evolution remains unclear. Here, we show that PKCz couples genome segregation to multicellular morphology through control of interphase centrosome anchoring. PKCz regulates interdependent processes that control centrosome positioning. Among these, interaction between the cytoskeletal linker protein ezrin and its binding partner NHERF1 promotes the formation of a localized cue for anchoring interphase centrosomes to the cell cortex. Perturbation of these phenomena induced different outcomes in cells with single or extra centrosomes. Defective anchoring of a single centrosome promoted bipolar spindle misorientation, multi-lumen formation, and aberrant epithelial stratification. Collectively, these disturbances induce cribriform multicellular morphology that is typical of some categories of low-grade CRC. By contrast, defective anchoring of extra centrosomes promoted multipolar spindle formation, chromosomal instability (CIN), disruption of glandular morphology, and cell outgrowth across the extracellular matrix interface characteristic of aggressive, high-grade CRC. Because PKCz enhances apical NHERF1 intensity in 3D epithelial cultures, we used an immunohistochemical (IHC) assay of apical NHERF1 intensity as an indirect readout of PKCz activity in translational studies. We show that apical NHERF1 IHC intensity is inversely associated with multipolar spindle frequency and high-grade morphology in formalin-fixed human CRC samples. To conclude, defective PKCz control of interphase centrosome anchoring may underlie distinct categories of

A Semi-implicit Numerical Scheme for a Two-dimensional, Three-field Thermo-Hydraulic Modeling

International Nuclear Information System (INIS)

Hwang, Moonkyu; Jeong, Jaejoon

2007-07-01

The behavior of two-phase flow is modeled, depending on the purpose, by either homogeneous model, drift flux model, or separated flow model, Among these model, in the separated flow model, the behavior of each flow phase is modeled by its own governing equation, together with the interphase models which describe the thermal and mechanical interactions between the phases involved. In this study, a semi-implicit numerical scheme for two-dimensional, transient, two-fluid, three-field is derived. The work is an extension to the previous study for the staggered, semi-implicit numerical scheme in one-dimensional geometry (KAERI/TR-3239/2006). The two-dimensional extension is performed by specifying a relevant governing equation set and applying the related finite differencing method. The procedure for employing the semi-implicit scheme is also described in detail. Verifications are performed for a 2-dimensional vertical plate for a single-phase and two-phase flows. The calculations verify the mass and energy conservations. The symmetric flow behavior, for the verification problem, also confirms the momentum conservation of the numerical scheme

Depth profiling the solid electrolyte interphase on lithium titanate (Li4Ti5O12) using synchrotron-based photoelectron spectroscopy

DEFF Research Database (Denmark)

Nordh, Tim; Younesi, Reza; Brandell, Daniel

2015-01-01

The presence of a surface layer on lithium titanate (Li4Ti5O12, LTO) anodes, which has been a topic of debate in scientific literature, is here investigated with tunable high surface sensitive synchrotron-based photoelectron spectroscopy (PES) to obtain a reliable depth profile of the interphase...

Fast-FISH Detection and Semi-Automated Image Analysis of Numerical Chromosome Aberrations in Hematological Malignancies

Directory of Open Access Journals (Sweden)

Arif Esa

1998-01-01

Full Text Available A new fluorescence in situ hybridization (FISH technique called Fast-FISH in combination with semi-automated image analysis was applied to detect numerical aberrations of chromosomes 8 and 12 in interphase nuclei of peripheral blood lymphocytes and bone marrow cells from patients with acute myelogenous leukemia (AML and chronic lymphocytic leukemia (CLL. Commercially available α-satellite DNA probes specific for the centromere regions of chromosome 8 and chromosome 12, respectively, were used. After application of the Fast-FISH protocol, the microscopic images of the fluorescence-labelled cell nuclei were recorded by the true color CCD camera Kappa CF 15 MC and evaluated quantitatively by computer analysis on a PC. These results were compared to results obtained from the same type of specimens using the same analysis system but with a standard FISH protocol. In addition, automated spot counting after both FISH techniques was compared to visual spot counting after standard FISH. A total number of about 3,000 cell nuclei was evaluated. For quantitative brightness parameters, a good correlation between standard FISH labelling and Fast-FISH was found. Automated spot counting after Fast-FISH coincided within a few percent to automated and visual spot counting after standard FISH. The examples shown indicate the reliability and reproducibility of Fast-FISH and its potential for automatized interphase cell diagnostics of numerical chromosome aberrations. Since the Fast-FISH technique requires a hybridization time as low as 1/20 of established standard FISH techniques, omitting most of the time consuming working steps in the protocol, it may contribute considerably to clinical diagnostics. This may especially be interesting in cases where an accurate result is required within a few hours.

Interphases, gelation, vitrification, porous glasses and the generalized Cauchy relation: epoxy/silica nanocomposites

Energy Technology Data Exchange (ETDEWEB)

Philipp, M; Mueller, U; Jimenez Rioboo, R J; Baller, J; Sanctuary, R; Krueger, J K [Laboratoire de Physique des Materiaux, University of Luxembourg, 162A avenue de la Faiencerie, L-1511 Luxembourg (Luxembourg); Possart, W [Fachbereich Werkstoffwissenschaften, Universitaet des Saarlandes, D-66123 Saarbruecken (Germany)], E-mail: martine.philipp@uni.lu

2009-02-15

The generalized Cauchy relation (gCR) of epoxy/silica nano-composites does not show either the chemically induced sol-gel transition or the chemically induced glass transition in the course of polymerization. Astonishingly, by varying the silica nanoparticles' concentration between 0 and 25 vol% in the composites, the Cauchy parameter A of the gCR remains universal and can be determined from the pure epoxy's elastic moduli. Air-filled porous silica glasses are considered as models for percolated silica particles. A longitudinal modulus versus density representation evidences the aforementioned transition phenomena during polymerization of the epoxy/silica nanocomposites. The existence of optically and mechanically relevant interphases is discussed.

Interphases, gelation, vitrification, porous glasses and the generalized Cauchy relation: epoxy/silica nanocomposites

International Nuclear Information System (INIS)

Philipp, M; Mueller, U; Jimenez Rioboo, R J; Baller, J; Sanctuary, R; Krueger, J K; Possart, W

2009-01-01

The generalized Cauchy relation (gCR) of epoxy/silica nano-composites does not show either the chemically induced sol-gel transition or the chemically induced glass transition in the course of polymerization. Astonishingly, by varying the silica nanoparticles' concentration between 0 and 25 vol% in the composites, the Cauchy parameter A of the gCR remains universal and can be determined from the pure epoxy's elastic moduli. Air-filled porous silica glasses are considered as models for percolated silica particles. A longitudinal modulus versus density representation evidences the aforementioned transition phenomena during polymerization of the epoxy/silica nanocomposites. The existence of optically and mechanically relevant interphases is discussed.

Control of Regime of Unified Interphase Power Controller by the Use of Rotary Transformer

Directory of Open Access Journals (Sweden)

Kalinin L.P.

2015-12-01

Full Text Available Interphase Power Controller (IPC has some properties of the source of the current. The use of these technical devices in electrical networks, in addition to optimization of the flow distribution, contributes to limiting of short-circuit currents and limits the level of distribution of electromechanical transients between energy systems. The increase of IPC controllability allows assigning some control function upon them and ensuring a more favorable operation of the energy system generators. We have studied a variant of such a device, which is controlled by a rotary phase-shifting transformer using the asynchronous electric machines with locked phase-wound rotor.

Numerical modeling of disperse material evaporation in axisymmetric thermal plasma reactor

Directory of Open Access Journals (Sweden)

Stefanović Predrag Lj.

2003-01-01

Full Text Available A numerical 3D Euler-Lagrangian stochastic-deterministic (LSD model of two-phase flow laden with solid particles was developed. The model includes the relevant physical effects, namely phase interaction, panicle dispersion by turbulence, lift forces, particle-particle collisions, particle-wall collisions, heat and mass transfer between phases, melting and evaporation of particles, vapour diffusion in the gas flow. It was applied to simulate the processes in thermal plasma reactors, designed for the production of the ceramic powders. Paper presents results of extensive numerical simulation provided (a to determine critical mechanism of interphase heat and mass transfer in plasma flows, (b to show relative influence of some plasma reactor parameters on solid precursor evaporation efficiency: 1 - inlet plasma temperature, 2 - inlet plasma velocity, 3 - particle initial diameter, 4 - particle injection angle a, and 5 - reactor wall temperature, (c to analyze the possibilities for high evaporation efficiency of different starting solid precursors (Si, Al, Ti, and B2O3 powder, and (d to compare different plasma reactor configurations in conjunction with disperse material evaporation efficiency.

Electron transfer through solid-electrolyte-interphase layers formed on Si anodes of Li-ion batteries

International Nuclear Information System (INIS)

Benitez, L.; Cristancho, D.; Seminario, J.M.; Martinez de la Hoz, J.M.; Balbuena, P.B.

2014-01-01

Solid-electrolyte interphase (SEI) films are formed on the electrode surfaces due to aggregation of products of reduction or oxidation of the electrolyte. These films may grow to thicknesses in the order of 50-100 nm and contain a variety of organic and inorganic products but their structure is not well defined. Although in some cases the films exert a passivating role, this is not always the case, and these phenomena are particularly more complex on Silicon anodes due to swelling and cracking of the electrode during lithiation and delithiation. Since the driving force for SEI growth is electron transfer, it is important to understand how electron transfer may keep occurring through the heterogeneous film once the bare electron surface is covered. Here we introduce a novel approach for studying electron transfer through model films and show preliminary results for the analysis of electron transfer through model composite interfacial systems integrated by electrode/SEI layer/electrolyte. Ab initio molecular dynamics simulations are used to identify deposition of SEI components, and a density functional theory/Green's function approach is utilized for characterizing electron transfer. Three degrees of lithiation are modeled for the electrodes, the SEI film is composed by LiF or Li 2 O, and the ethylene carbonate reduction is studied. An applied potential is used as driving force for the leakage current, which is evaluated as a function of the applied potential. Comparative analyses are done for LiF and Li 2 O model SEI layers

Approaches leading to the Three-Dimensional Organization of the Human Interphase Nucleus: Simulations, FISH, Chromatin Labelling in vivo, Fractal Analysis, Carbon Ion Irradiation

NARCIS (Netherlands)

T.A. Knoch (Tobias); J. Langowski (Jörg)

2000-01-01

textabstractDespite the successful linear sequencing of the human genome its three-dimensional structure is widely unknown, although it is important for gene regulation and replication. For a long time the interphase nucleus has been viewed as a 'spaghetti soup' of DNA without much internal

Numerical modelling of adsorption of metallic particles on graphite substrate via molecular dynamics simulation

International Nuclear Information System (INIS)

Rafii-Tabar, H.

1998-01-01

A computer-based numerical modelling of the adsorption process of gas phase metallic particles on the surface of a graphite substrate has been performed via the application of molecular dynamics simulation method. The simulation related to an extensive STM-based experiment performed in this field, and reproduces part of the experimental results. Both two-body and many-body inter-atomic potentials have been employed. A Morse-type potential describing the metal-carbon interactions at the interface was specially formulated for this modelling. Intercalation of silver in graphite has been observed as well as the correct alignments of monomers, dimers and two-dimensional islands on the surface. (author)

Generation of micronuclei during interphase by coupling between cytoplasmic membrane blebbing and nuclear budding.

Directory of Open Access Journals (Sweden)

Koh-ichi Utani

Full Text Available Micronucleation, mediated by interphase nuclear budding, has been repeatedly suggested, but the process is still enigmatic. In the present study, we confirmed the previous observation that there are lamin B1-negative micronuclei in addition to the positive ones. A large cytoplasmic bleb was found to frequently entrap lamin B1-negative micronuclei, which were connected to the nucleus by a thin chromatin stalk. At the bottom of the stalk, the nuclear lamin B1 structure appeared broken. Chromatin extrusion through lamina breaks has been referred to as herniation or a blister of the nucleus, and has been observed after the expression of viral proteins. A cell line in which extrachromosomal double minutes and lamin B1 protein were simultaneously visualized in different colors in live cells was established. By using these cells, time-lapse microscopy revealed that cytoplasmic membrane blebbing occurred simultaneously with the extrusion of nuclear content, which generated lamin B1-negative micronuclei during interphase. Furthermore, activation of cytoplasmic membrane blebbing by the addition of fresh serum or camptothecin induced nuclear budding within 1 to 10 minutes, which suggested that blebbing might be the cause of the budding. After the induction of blebbing, the frequency of lamin-negative micronuclei increased. The budding was most frequent during S phase and more efficiently entrapped small extrachromosomal chromatin than the large chromosome arm. Based on these results, we suggest a novel mechanism in which cytoplasmic membrane dynamics pulls the chromatin out of the nucleus through the lamina break. Evidence for such a mechanism was obtained in certain cancer cell lines including human COLO 320 and HeLa. The mechanism could significantly perturb the genome and influence cancer cell phenotypes.

Analysis of the Interphase on Carbon Black Formed in High Voltage Batteries

DEFF Research Database (Denmark)

Younesi, Reza; Christiansen, Ane Sælland; Scipioni, Roberto

2015-01-01

Carbon black (CB) additives commonly used to increase the electrical conductivity of electrodes in Li-ion batteries are generally believed to be electrochemically inert additives in cathodes. Decomposition of electrolyte in the surface region of CB in Li-ion cells at high voltages up to 4.9 V...... is here studied using electrochemical measurements as well as structural and surface characterizations. LiPF6 and LiClO4 dissolved in ethylene carbonate:diethylene carbonate (1:1) were used as the electrolyte to study irreversible charge capacity of CB cathodes when cycled between 4.9 V and 2.5 V....... Synchrotron-based soft X-ray photoelectron spectroscopy (SOXPES) results revealed spontaneous partial decomposition of the electrolytes on the CB electrode, without applying external current or voltage. Depth profile analysis of the electrolyte/cathode interphase indicated that the concentration of decomposed...

Interphase evolution at two promising electrode materials for Li-ion batteries: LiFePO4 and LiNi1/2 Mn1/2O2.

Science.gov (United States)

Dupré, Nicolas; Cuisinier, Marine; Martin, Jean-Frederic; Guyomard, Dominique

2014-07-21

The present review reports the characterization and control of interfacial processes occurring on olivine LiFePO(4) and layered LiNi(1/2) Mn(1/2)O(2), standing here as model compounds, during storage and electrochemical cycling. The formation and evolution of the interphase created by decomposition of the electrolyte is investigated by using spectroscopic tools such as magic-angle-spinning nuclear magnetic resonance ((7)Li,(19)F and (31)P) and electron energy loss spectroscopy, in parallel to X-ray photoelectron spectroscopy, to quantitatively describe the interphase and unravel its architecture. The influence of the pristine surface chemistry of the active material is carefully examined. The importance of the chemical history of the surface of the electrode material before any electrochemical cycling and the strong correlation between interface phenomena, the formation/evolution of an interphase, and the electrochemical behavior appear clearly from the use of these combined characterization probes. This approach allows identifying interface aging and failure mechanisms. Different types of surface modifications are then investigated, such as intrinsic modifications upon aging in air or methods based on the use of additives in the electrolyte or carbon coatings on the surface of the active materials. In each case, the species detected on the surface of the materials during storage and cycling are correlated with the electrochemical performance of the modified positive electrodes. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Drug-induced premature chromosome condensation (PCC) protocols: cytogenetic approaches in mitotic chromosome and interphase chromatin.

Science.gov (United States)

Gotoh, Eisuke

2015-01-01

Chromosome analysis is a fundamental technique which is used in wide areas of cytogenetic study including karyotyping species, hereditary diseases diagnosis, or chromosome biology study. Chromosomes are usually prepared from mitotic cells arrested by colcemid block protocol. However, obtaining mitotic chromosomes is often hampered under several circumstances. As a result, cytogenetic analysis will be sometimes difficult or even impossible in such cases. Premature chromosome condensation (PCC) (see Note 1) is an alternative method that has proved to be a unique and useful way in chromosome analysis. Former, PCC has been achieved following cell fusion method (cell-fusion PCC) mediated either by fusogenic viruses (e.g., Sendai virus) or cell fusion chemicals (e.g., polyethylene glycol), but the cell fusion PCC has several drawbacks. The novel drug-induced PCC using protein phosphatase inhibitors was introduced about 20 years ago. This method is much simpler and easier even than the conventional mitotic chromosome preparation protocol use with colcemid block and furthermore obtained PCC index (equivalent to mitotic index for metaphase chromosome) is usually much higher than colcemid block method. Moreover, this method allows the interphase chromatin to be condensed to visualize like mitotic chromosomes. Therefore drug-induced PCC has opened the way for chromosome analysis not only in metaphase chromosomes but also in interphase chromatin. The drug-induced PCC has thus proven the usefulness in cytogenetics and other cell biology fields. For this second edition version, updated modifications/changes are supplemented in Subheadings 2, 3, and 4, and a new section describing the application of PCC in chromosome science fields is added with citation of updated references.

Numerical convergence of the self-diffusion coefficient and viscosity obtained with Thomas-Fermi-Dirac molecular dynamics

Science.gov (United States)

Danel, J.-F.; Kazandjian, L.; Zérah, G.

2012-06-01

Computations of the self-diffusion coefficient and viscosity in warm dense matter are presented with an emphasis on obtaining numerical convergence and a careful evaluation of the standard deviation. The transport coefficients are computed with the Green-Kubo relation and orbital-free molecular dynamics at the Thomas-Fermi-Dirac level. The numerical parameters are varied until the Green-Kubo integral is equal to a constant in the t→+∞ limit; the transport coefficients are deduced from this constant and not by extrapolation of the Green-Kubo integral. The latter method, which gives rise to an unknown error, is tested for the computation of viscosity; it appears that it should be used with caution. In the large domain of coupling constant considered, both the self-diffusion coefficient and viscosity turn out to be well approximated by simple analytical laws using a single effective atomic number calculated in the average-atom model.

Inorganic-Organic Coating via Molecular Layer Deposition Enables Long Life Sodium Metal Anode.

Science.gov (United States)

Zhao, Yang; Goncharova, Lyudmila V; Zhang, Qian; Kaghazchi, Payam; Sun, Qian; Lushington, Andrew; Wang, Biqiong; Li, Ruying; Sun, Xueliang

2017-09-13

Metallic Na anode is considered as a promising alternative candidate for Na ion batteries (NIBs) and Na metal batteries (NMBs) due to its high specific capacity, and low potential. However, the unstable solid electrolyte interphase layer caused by serious corrosion and reaction in electrolyte will lead to big challenges, including dendrite growth, low Coulombic efficiency and even safety issues. In this paper, we first demonstrate the inorganic-organic coating via advanced molecular layer deposition (alucone) as a protective layer for metallic Na anode. By protecting Na anode with controllable alucone layer, the dendrites and mossy Na formation have been effectively suppressed and the lifetime has been significantly improved. Moreover, the molecular layer deposition alucone coating shows better performances than the atomic layer deposition Al 2 O 3 coating. The novel design of molecular layer deposition protected Na metal anode may bring in new opportunities to the realization of the next-generation high energy-density NIBs and NMBs.

Auto and hetero-diffusion along grain and interphase boundaries in α-Zr and Zr-2.5wt%Nb

International Nuclear Information System (INIS)

Dyment, F.; Iribarren, M.J.; Vieregge, K.; Herzig, C.

1993-01-01

Grain-boundary diffusion measurements made in α-Zr and interphase-boundary diffusion measurements made in the (α+β) region of Zr-2.5wt%Nb were considered together with the aim of gaining a better understanding of the behaviour of these boundaries in Zr-based materials which are relevant for the nuclear industry. When comparing the total set of data it turns out that, from the diffusion point of view, both types of boundaries provide similar short-circuit diffusion paths. (orig.)

Evidence for interphase death in irradiated primate salivary glands

International Nuclear Information System (INIS)

Stephens, L.C.; King, G.K.; Peters, L.J.

1985-01-01

In radiotherapy patients, exposure of the salivary glands to ionizing radiation produces acute swelling and can result in chronic hypofunction which predisposes to oral infections and dental caries. Because the pathogenesis or the acute reaction is unknown, sequential biopsies were taken from irradiated rhesus monkey parotid and mandibular salivary glands at 1,3,6,9,12,24,48 and 72 hrs postirradiation (PI). Singe /sup 60/Co γ-ray doses of 250,500,750,1000,1250 and 1500 rads were used. At 1-24 hrs PI there was a classical acute inflammatory reaction. This reaction subsided 24-72 hrs PI changing to a lymphoplasmacytic response at the doses of 750 to 1500 rad. At doses above 750 rad there were necrosis of serous acinar cells but relative sparing of mucous cells, ducts and blood vessels. Study at 20 and 40 mos PI confirmed that there was significant serous cell loss in a dose related fashion at 750 through 1500 rad. Below 750 rad no residual damage was evident. Normal tissues with long cell turnover times are usually slow to manifest radiation injury, since this is classically linked to mitotic division. The acute lysis of serous salivary cells is an exception to this rule, and indicates a unique sensitivity of these cells to interphase death

Prediction of Elastic Constants of the Fuzzy Fibre Reinforced Polymer Using Computational Micromechanics

Science.gov (United States)

Pawlik, Marzena; Lu, Yiling

2018-05-01

Computational micromechanics is a useful tool to predict properties of carbon fibre reinforced polymers. In this paper, a representative volume element (RVE) is used to investigate a fuzzy fibre reinforced polymer. The fuzzy fibre results from the introduction of nanofillers in the fibre surface. The composite being studied contains three phases, namely: the T650 carbon fibre, the carbon nanotubes (CNTs) reinforced interphase and the epoxy resin EPIKOTE 862. CNTs are radially grown on the surface of the carbon fibre, and thus resultant interphase composed of nanotubes and matrix is transversely isotropic. Transversely isotropic properties of the interphase are numerically implemented in the ANSYS FEM software using element orientation command. Obtained numerical predictions are compared with the available analytical models. It is found that the CNTs interphase significantly increased the transverse mechanical properties of the fuzzy fibre reinforced polymer. This extent of enhancement changes monotonically with the carbon fibre volume fraction. This RVE model enables to investigate different orientation of CNTs in the fuzzy fibre model.

In-situ Mass Spectrometric Determination of Molecular Structural Evolution at the Solid Electrolyte Interphase in Lithium-Ion Batteries

Energy Technology Data Exchange (ETDEWEB)

Zhu, Zihua; Zhou, Yufan; Yan, Pengfei; Vemuri, Venkata Rama Ses; Xu, Wu; Zhao, Rui; Wang, Xuelin; Thevuthasan, Suntharampillai; Baer, Donald R.; Wang, Chong M.

2015-08-19

Dynamic molecular evolution at solid/liquid electrolyte interface is always a mystery for a rechargeable battery due to the challenge to directly probe/observe the solid/liquid interface under reaction conditions, which in essence appears to be similarly true for all the fields involving solid/liquid phases, such as electrocatalysis, electrodeposition, biofuel conversion, biofilm, and biomineralization, We use in-situ liquid secondary ion mass spectroscopy (SIMS) for the first time to directly observe the molecular structural evolution at the solid electrode/liquid electrolyte interface for a lithium (Li)-ion battery under dynamic operating conditions. We have discovered that the deposition of Li metal on copper electrode leads to the condensation of solvent molecules around the electrode. Chemically, this layer of solvent condensate tends to deplete the salt anion and with low concentration of Li+ ions, which essentially leads to the formation of a lean electrolyte layer adjacent to the electrode and therefore contributes to the overpotential of the cell. This unprecedented molecular level dynamic observation at the solid electrode/liquid electrolyte interface provides vital chemical information that is needed for designing of better battery chemistry for enhanced performance, and ultimately opens new avenues for using liquid SIMS to probe molecular evolution at solid/liquid interface in general.

TONNEAU2/FASS Regulates the Geometry of Microtubule Nucleation and Cortical Array Organization in Interphase Arabidopsis Cells[C][W

Science.gov (United States)

Kirik, Angela; Ehrhardt, David W.; Kirik, Viktor

2012-01-01

Organization of microtubules into ordered arrays involves spatial and temporal regulation of microtubule nucleation. Here, we show that acentrosomal microtubule nucleation in plant cells involves a previously unknown regulatory step that determines the geometry of microtubule nucleation. Dynamic imaging of interphase cortical microtubules revealed that the ratio of branching to in-bundle microtubule nucleation on cortical microtubules is regulated by the Arabidopsis thaliana B′′ subunit of protein phosphatase 2A, which is encoded by the TONNEAU2/FASS (TON2) gene. The probability of nucleation from γ-tubulin complexes localized at the cell cortex was not affected by a loss of TON2 function, suggesting a specific role of TON2 in regulating the nucleation geometry. Both loss of TON2 function and ectopic targeting of TON2 to the plasma membrane resulted in defects in cell shape, suggesting the importance of TON2-mediated regulation of the microtubule cytoskeleton in cell morphogenesis. Loss of TON2 function also resulted in an inability for cortical arrays to reorient in response to light stimulus, suggesting an essential role for TON2 and microtubule branching nucleation in reorganization of microtubule arrays. Our data establish TON2 as a regulator of interphase microtubule nucleation and provide experimental evidence for a novel regulatory step in the process of microtubule-dependent nucleation. PMID:22395485

A Flexible Solid Electrolyte Interphase Layer for Long-Life Lithium Metal Anodes.

Science.gov (United States)

Li, Nian-Wu; Shi, Yang; Yin, Ya-Xia; Zeng, Xian-Xiang; Li, Jin-Yi; Li, Cong-Ju; Wan, Li-Jun; Wen, Rui; Guo, Yu-Guo

2018-02-05

Lithium (Li) metal is a promising anode material for high-energy density batteries. However, the unstable and static solid electrolyte interphase (SEI) can be destroyed by the dynamic Li plating/stripping behavior on the Li anode surface, leading to side reactions and Li dendrites growth. Herein, we design a smart Li polyacrylic acid (LiPAA) SEI layer high elasticity to address the dynamic Li plating/stripping processes by self-adapting interface regulation, which is demonstrated by in situ AFM. With the high binding ability and excellent stability of the LiPAA polymer, the smart SEI can significantly reduce the side reactions and improve battery safety markedly. Stable cycling of 700 h is achieved in the LiPAA-Li/LiPAA-Li symmetrical cell. The innovative strategy of self-adapting SEI design is broadly applicable, providing opportunities for use in Li metal anodes. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Properties of solid electrolyte interphase formed by prop-1-ene-1,3-sultone on graphite anode of Li-ion batteries

International Nuclear Information System (INIS)

Li, Bin; Xu, Mengqing; Li, Benzhen; Liu, Yanlin; Yang, Liang; Li, Weishan; Hu, Shejun

2013-01-01

Highlights: • SEI formed by PES on NG was characterized with charge/discharge test, SEM, FTIR, and XPS. • NG in PC-based electrolyte can be well protected using PES. • Sulfur-containing species is the main component of the SEI formed by PES. • Preferable reduction of PES results in the formation of protective SEI on NG. -- Abstract: The physical and chemical properties of the solid electrolyte interphase (SEI) formed by prop-1-ene-1,3-sultone (PES) on graphite anode in propylene carbonate (PC) based electrolyte for lithium ion battery were investigated by charge–discharge test, scanning electron spectroscopy with energy dispersive X-ray spectroscopy (SEM–EDS), Fourier transform infrared spectroscopy (FTIR), and X-ray photoelectron spectroscopy (XPS). It is found that the charge–discharge performance of the cell LiCoO 2 /natural graphite (NG) using PC-based electrolyte containing 3 wt% PES is superior to that containing 6 wt% propane sultone (PS), an SEI formation additive that has the similar molecular structure to PES but is reduced not as easily as PES. The results from SEM–EDS, FTIR and XPS show that the structure of graphite has been protected and some S-containing species are proven to be components of the SEI, suggesting that the preferable reduction of PES plays an important role in the formation of a protective SEI on NG

Light and redox switchable molecular components for molecular electronics.

Science.gov (United States)

Browne, Wesley R; Feringa, Ben L

2010-01-01

The field of molecular and organic electronics has seen rapid progress in recent years, developing from concept and design to actual demonstration devices in which both single molecules and self-assembled monolayers are employed as light-responsive components. Research in this field has seen numerous unexpected challenges that have slowed progress and the initial promise of complex molecular-based computers has not yet been realised. Primarily this has been due to the realisation at an early stage that molecular-based nano-electronics brings with it the interface between the hard (semiconductor) and soft (molecular) worlds and the challenges which accompany working in such an environment. Issues such as addressability, cross-talk, molecular stability and perturbation of molecular properties (e.g., inhibition of photochemistry) have nevertheless driven development in molecular design and synthesis as well as our ability to interface molecular components with bulk metal contacts to a very high level of sophistication. Numerous groups have played key roles in progressing this field not least teams such as those led by Whitesides, Aviram, Ratner, Stoddart and Heath. In this short review we will however focus on the contributions from our own group and those of our collaborators, in employing diarylethene based molecular components.

Biological dosimetry of absorbed radiation by C-banding of interphase chromosomes in peripheral blood lymphocytes

International Nuclear Information System (INIS)

Pantelias, G.E.

1993-01-01

In the present report a C-banding procedure, refined to avoid swelling and chromosome distortion of freshly prepared prematurely condensed chromosomes (PCCs) spreads, is used to identify aberrations in non-stimulated human lymphocytes. The method allows immediate banding of the centromeric regions and enables scoring of aberrations within a time interval (3-4h after blood sample withdrawal) that is only a fraction of that normally required when cells stimulated to proliferate are analysed at metaphase. The dose-response for dicentrics and centric rings measured in interphase lymphocytes was found to be similar to that obtained at metaphase. Measurement of dicentrics and centric rings in prematurely condensed chromosomes of human lymphocytes would provide valuable information on radiation dose estimates, especially in cases of extreme urgency. (Author)

The glass transition in cured epoxy thermosets: A comparative molecular dynamics study in coarse-grained and atomistic resolution

International Nuclear Information System (INIS)

Langeloth, Michael; Böhm, Michael C.; Müller-Plathe, Florian; Sugii, Taisuke

2015-01-01

We investigate the volumetric glass transition temperature T g in epoxy thermosets by means of molecular dynamics simulations. The epoxy thermosets consist of the resin bisphenol A diglycidyl ether and the hardener diethylenetriamine. A structure based coarse-grained (CG) force field has been derived using iterative Boltzmann inversion in order to facilitate simulations of larger length scales. We observe that T g increases clearly with the degree of cross-linking for all-atomistic (AA) and CG simulations. The transition T g in CG simulations of uncured mixtures is much lower than in AA-simulations due to the soft nature of the CG potentials, but increases all the more with the formation of rigid cross-links. Additional simulations of the CG mixtures in contact with a surface show the existence of an interphase region of about 3 nm thickness in which the network properties deviate significantly from the bulk. In accordance to experimental studies, we observe that T g is reduced in this interphase region and gradually increases to its bulk value with distance from the surface. The present study shows that the glass transition is a local phenomenon that depends on the network structure in the immediate environment

The Role of Interphase on Micro- to Macroscopic Responses and Prediction for Initiation of Debonding Damage of Glass—Fiber Reinforced Polycarbonate

OpenAIRE

Esmaeili , N.; Tomita , Y.

2008-01-01

Abstract A computational model based on large-deformation finite element method (FEM) analysis is developed and used to evaluate the interaction between the microstructure and the heterogeneous deformation behavior of ternary composites on micro- to macroscopic scales. To uncover the influence of the plastic interphase layer on the stress?strain behavior of the three-phase system under constant strain-rate loading, the analyses of two different types of polymers with different Pois...

Rheology at the Interface and the Role of the Interphase in Reactive Functionalized Multilayer Polymers in Coextrusion Process

Science.gov (United States)

Lamnawar, Khalid; Maazouz, Abderrahim

2008-07-01

Coextrusion technologies are commonly used to produce multilayered composite sheets or films for a large range of applications from food packaging to optics. The contrast of rheological properties between layers can lead to interfacial instabilities during flow. Important theoretical and experimental advances regarding the stability of compatible and incompatible polymers have, during the last decades, been made using a mechanical approach. However, few research efforts have been dedicated to the physicochemical affinity between the neighboring layers. The present study deals with the influence of this affinity on interfacial instabilities for functionalized incompatible polymers. Polyamide (PA6)/polyethylene grafted with glycidyl methacrylate (PE-GMA) was used as a reactive system and PE/PA6 as a non reactive one. Two grades of polyamide (PA6) were used in order to change the viscosity and elasticity ratios between PE (or PE-GMA) and PA6. It was experimentally confirmed, in this case, that weak disturbance can be predicted by considering an interphase of non-zero thickness (corresponding to an interdiffusion/reaction zone) instead of a purely geometrical interface between the two reactive layers. According to the rheological investigations from previous work which the interphase effect can be probed, an experimental strategy was here formulated to optimize the process by listing the parameters that controlled the stability of the reactive multilayer flows. Hence, based on this analysis, guidelines for a stable coextrusion of reactive functionalized polymers can be provided coupling the classical parameters (viscosity, elasticity and layer ratios) and the physicochemical affinity at the polymer/polymer interface.

Lithium dendrite and solid electrolyte interphase investigation using OsO4

Science.gov (United States)

Zier, Martin; Scheiba, Frieder; Oswald, Steffen; Thomas, Jürgen; Goers, Dietrich; Scherer, Torsten; Klose, Markus; Ehrenberg, Helmut; Eckert, Jürgen

2014-11-01

Osmium tetroxide (OsO4) staining, commonly used to enhance scattering contrast in electron microscopy of biologic tissue and polymer blends, has been adopted for studies of graphite anodes in lithium-ion batteries. OsO4 shows a coordinated reaction with components of the solid electrolyte interphase (SEI) and lithium dendrites, thereby increasing material contrast for scanning electron microscopy investigations. Utilizing the high affinity of lithium metal to react with osmium tetroxide it was possible to localize even small lithium deposits on graphite electrodes. In spite of their reaction with the OsO4 fume, the lithium dendrite morphology remains almost untouched by the staining procedure, offering information on the dendrite growth process. Correlating the quantity of osmium detected with the amount of residual ("dead") lithium of a discharged electrode, it was possible to obtain a practical measure for lithium plating and stripping efficiencies. EDX mappings allowed for a localization of electrochemically stripped lithium dendrites by their residual stained SEI shells. Cross sections, prepared by focused ion beam (FIB) of cycled graphite electrodes treated with OsO4, revealed important information about deposition and distribution of metallic lithium and the electrolyte reduction layer across the electrode.

Low-cost, environmentally friendly route for producing CFRP laminates with microfibrillated cellulose interphase

Directory of Open Access Journals (Sweden)

B. E. B. Uribe

2017-01-01

Full Text Available In this paper, a cost-effective and eco-friendly method to improve mechanical performance in continuous carbon fiber-reinforced polymer (CFRP matrix composites is presented. Unsized fiber fabric preforms are coated with self-assembling sugarcane bagasse microfibrillated cellulose, and undergo vacuum-assisted liquid epoxy resin infusion to produce solid laminates after curing at ambient temperature. Quasi-static tensile, flexural and short beam testing at room temperature indicated that the stiffness, ultimate strength and toughness at ultimate load of the brand-new two-level hierarchical composite are substantially higher than in baseline, unsized fiber-reinforced epoxy laminate. Atomic force microscopy for height and phase imaging, along with scanning electron microscopy for the fracture surface survey, revealed a 400 nm-thick fiber/matrix interphase wherein microfibrillated cellulose exerts strengthening and toughening roles in the hybrid laminate. Market expansion of this class of continuous fiber-reinforced-polymer matrix composites exhibiting remarkable mechanical performance/cost ratios is thus conceivable.

Interphase death of dividing cells. Death rate of cultured Chinese hamster fibroblasts as a function of ph inside and outside cells

International Nuclear Information System (INIS)

Veksler, A.M.; Kublik, L.N.; Ehjdus, L.Kh.

1990-01-01

In studying interphase death (ID) of dividing cells from Chinese hamster fibroblast culture a differently directed relationship between ID rate and pH has been shown: the ID rate increases with pH increasing from 6.6 to 8.1 and decreases with pH from 5.0 to 6.6. The dependence is the same as that observed with lymphoid cells. With radiation doses increasing from 100 to 600 Gy and pH defined, the ID rate increases

Numerical approximations for the molecular beam epitaxial growth model based on the invariant energy quadratization method

Energy Technology Data Exchange (ETDEWEB)

Yang, Xiaofeng, E-mail: xfyang@math.sc.edu [Department of Mathematics, University of South Carolina, Columbia, SC 29208 (United States); Zhao, Jia, E-mail: zhao62@math.sc.edu [Department of Mathematics, University of South Carolina, Columbia, SC 29208 (United States); Department of Mathematics, University of North Carolina at Chapel Hill, Chapel Hill, NC 27599 (United States); Wang, Qi, E-mail: qwang@math.sc.edu [Department of Mathematics, University of South Carolina, Columbia, SC 29208 (United States); Beijing Computational Science Research Center, Beijing (China); School of Materials Science and Engineering, Nankai University, Tianjin (China)

2017-03-15

The Molecular Beam Epitaxial model is derived from the variation of a free energy, that consists of either a fourth order Ginzburg–Landau double well potential or a nonlinear logarithmic potential in terms of the gradient of a height function. One challenge in solving the MBE model numerically is how to develop proper temporal discretization for the nonlinear terms in order to preserve energy stability at the time-discrete level. In this paper, we resolve this issue by developing a first and second order time-stepping scheme based on the “Invariant Energy Quadratization” (IEQ) method. The novelty is that all nonlinear terms are treated semi-explicitly, and the resulted semi-discrete equations form a linear system at each time step. Moreover, the linear operator is symmetric positive definite and thus can be solved efficiently. We then prove that all proposed schemes are unconditionally energy stable. The semi-discrete schemes are further discretized in space using finite difference methods and implemented on GPUs for high-performance computing. Various 2D and 3D numerical examples are presented to demonstrate stability and accuracy of the proposed schemes.

Domain wall and interphase boundary motion in (1−x)Bi(Mg{sub 0.5}Ti{sub 0.5})O{sub 3}–xPbTiO{sub 3} near the morphotropic phase boundary

Energy Technology Data Exchange (ETDEWEB)

Tutuncu, Goknur [Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611 (United States); Chen, Jun; Fan, Longlong [Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 100083 (China); Fancher, Chris M.; Zhao, Jianwei [Department of Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina 27695 (United States); Forrester, Jennifer S.; Jones, Jacob L., E-mail: JacobJones@ncsu.edu [Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611 (United States); Department of Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina 27695 (United States)

2016-07-28

Electric field-induced changes in the domain wall motion of (1−x)Bi(Mg{sub 0.5}Ti{sub 0.5})O{sub 3}–xPbTiO{sub 3} (BMT-xPT) near the morphotropic phase boundary (MPB) where x = 0.37 (BMT-37PT) and x = 0.38 (BMT-38PT), are studied by means of synchrotron x-ray diffraction. Through Rietveld analysis and profile fitting, a mixture of coexisting monoclinic (Cm) and tetragonal (P4mm) phases is identified at room temperature. Extrinsic contributions to the property coefficients are evident from electric-field-induced domain wall motion in both the tetragonal and monoclinic phases, as well as through the interphase boundary motion between the two phases. Domain wall motion in the tetragonal and monoclinic phases for BMT-37PT is larger than that of BMT-38PT, possibly due to this composition's closer proximity to the MPB. Increased interphase boundary motion was also observed in BMT-37PT. Lattice strain, which is a function of both intrinsic piezoelectric strain and elastic interactions of the grains (the latter originating from domain wall and interphase boundary motion), is similar for the respective tetragonal and monoclinic phases.

Highly Quantitative Electrochemical Characterization of Non-Aqueous Electrolytes & Solid Electrolyte Interphases

Energy Technology Data Exchange (ETDEWEB)

Sergiy V. Sazhin; Kevin L. Gering; Mason K. Harrup; Harry W. Rollins

2012-10-01

The methods to measure solid electrolyte interphase (SEI) electrochemical properties and SEI formation capability of non-aqueous electrolyte solutions are not adequately addressed in the literature. And yet, there is a strong demand in new electrolyte generations that promote stabilized SEIs and have an influence to resolve safety, calendar life and other limitations of Li-ion batteries. To fill this gap, in situ electrochemical approach with new descriptive criteria for highly quantitative characterization of SEI and electrolytes is proposed. These criteria are: SEI formation capacity, SEI corrosion rate, SEI maintenance rate, and SEI kinetic stability. These criteria are associated with battery parameters like irreversible capacity, self-discharge, shelf-life, power, etc. Therefore, they are especially useful for electrolyte development and standard fast screening, allowing a skillful approach to narrow down the search for the best electrolyte. The characterization protocol also allows retrieving information on interfacial resistance for SEI layers and the electrochemical window of electrolytes, the other important metrics of characterization. The method validation was done on electrolyte blends containing phosphazenes, developed at Idaho National Laboratory, as 1.2M LiPF6 [80 % EC-MEC (2:8) (v/v) + 20% Phosphazene variety] (v/v), which were targeted for safer electrolyte variations.

The glass transition in cured epoxy thermosets: A comparative molecular dynamics study in coarse-grained and atomistic resolution

Energy Technology Data Exchange (ETDEWEB)

Langeloth, Michael; Böhm, Michael C.; Müller-Plathe, Florian [Eduard-Zintl-Institut für Anorganische und Physikalische Chemie and Center of Smart Interfaces, Technische Universität Darmstadt, Alarich Weiss Straße 4, D-64287 Darmstadt (Germany); Sugii, Taisuke, E-mail: taisuke.sugii.zs@hitachi.com [Center for Technology Innovation – Mechanical Engineering, Research & Development Group, Hitachi, Ltd., 832-2, Horiguchi, Hitachinaka, Ibaraki 312-0034 (Japan)

2015-12-28

We investigate the volumetric glass transition temperature T{sub g} in epoxy thermosets by means of molecular dynamics simulations. The epoxy thermosets consist of the resin bisphenol A diglycidyl ether and the hardener diethylenetriamine. A structure based coarse-grained (CG) force field has been derived using iterative Boltzmann inversion in order to facilitate simulations of larger length scales. We observe that T{sub g} increases clearly with the degree of cross-linking for all-atomistic (AA) and CG simulations. The transition T{sub g} in CG simulations of uncured mixtures is much lower than in AA-simulations due to the soft nature of the CG potentials, but increases all the more with the formation of rigid cross-links. Additional simulations of the CG mixtures in contact with a surface show the existence of an interphase region of about 3 nm thickness in which the network properties deviate significantly from the bulk. In accordance to experimental studies, we observe that T{sub g} is reduced in this interphase region and gradually increases to its bulk value with distance from the surface. The present study shows that the glass transition is a local phenomenon that depends on the network structure in the immediate environment.

Alterações moleculares no Mieloma Múltiplo Molecular abnormalities in Multiple Myeloma

Directory of Open Access Journals (Sweden)

Esteban Braggio

2007-03-01

Full Text Available Nos últimos anos tem acontecido uma revolução no conhecimento dos mecanismos moleculares envolvidos na patogênese do mieloma múltiplo, principalmente devido à incorporação de técnicas de citogenética molecular (hibridização in situ fluorescente - FISH e biologia molecular (Reação em cadeia da polimerase - PCR, hibridização genômica comparativa baseada em microarranjos - aCGH e microarranjos de RNA. Estas técnicas permitem estudar as células em interfase e detectar alterações cromossômicas crípticas, superando assim problemas metodológicos relacionados à análise por citogenética convencional. Por outro lado, a complexidade metodológica relacionada com a realização das técnicas de FISH e biologia molecular tem impossibilitado que sejam amplamente utilizadas na rotina laboratorial. Este trabalho tem como objetivo fazer uma revisão das principais vias moleculares alteradas no mieloma múltiplo, o seu valor prognóstico e a sua utilização na estratificação dos pacientes em diferentes grupos de risco. São detalhadas diferentes abordagens metodológicas e uma ênfase especial é dada em relação à importância da análise se restringir exclusivamente às células plasmocitárias. Por último, discutimos uma série de prioridades e estratégias de estudo na rotina laboratorial.In recent years, we have seen an explosion in knowledge on genetic and cytogenetic mechanisms involved in the pathogenesis of multiple myeloma, mainly due to the incorporation of molecular tools in its study (fluorescence in situ hybridization - FISH, Real time PCR and RNA microarrays. These tools have enabled the study of cells in interphase and to detect cryptic chromosomal abnormalities, replacing cytogenetic techniques. The technical complexities associated with the performance of these tests, however, have limited their widespread applicability in routine clinical practice. The aim of this work is to review the present status of our

Induction and rejoining of DNA double-strand breaks and interphase chromosome breaks after exposure to x-rays in one normal and two hypersensitive human fibroblast cell lines

Energy Technology Data Exchange (ETDEWEB)

Badie, C.; Alsbeih, G.; Malaise, E.P. [Institute Gustave-Roussy, Villejuif (France)] [and others

1995-10-01

The aim of this work was to measure simultaneously and in a quantitative manner double-strand breaks (DSBs), interphase chromosome breaks and cell lethality either immediately after irradiation, or at various times thereafter (up to 24 h), in cells of three nontransformed human fibroblast cell lines of widely different intrinsic radiosensitivity. We wished to assess initial damage, repair kinetics and residual damage at the DNA and the chromosome level, and to correlate these parameters with cell killings. We employed HF19 cells, a normal fibroblast cell line, AT2 cells, a radiosensitive cell line from a patient suffering from ataxia telangiectasia (AT), and 180BR cells, a radiosensitive cell line from a patient with no clinical symptoms of AT. AT2 and 180BR cells, in addition to being radiosensitive, also display a reduced ability to repair potentially lethal damage compared to HF19 cells. The yield of DSBs, as measured by pulsed-field gel electrophoresis, is similar in all three cell lines (slopes correspond to 1.6-1.7% Gy{sup -1} of DNA-associated radioactivity released from the gel well into the lane). In contrast, residual DSBs measured 24 h after irradiation are almost zero for HF19 cells (0.1% confidence interval=0-1.4%), but are 12.5% ({plus_minus}2.3%) and 43.8% ({plus_minus}1.2%) of those measured immediately after irradiation in HF19, AT2 and 180BR cells, respectively. Neither the initial yield of DSBs nor that of excess interphase chromosomes breaks can explain the differences in radiosensitivity between the three cell lines; however, there is a correlation between residual DSBs, rate of DSB rejoining at 24 h, residual interphase chromosome breaks on the one hand and cell survival on the other hand. 74 refs., 6 figs., 4 tabs.

A new look at the steel cord-rubber adhesive interphase by chemical depth profiling

International Nuclear Information System (INIS)

Hammer, G.E.

2001-01-01

The adhesive interphase formed between brass plated steel cord and sulfur crosslinked rubber is known to be a complex layer of metal oxides, sulfides, and rubber. Hostile aging of this system produces changes in the structure, morphology, thickness, and mechanical properties of this layer. In a previous publication it has been shown that the overall thickness of the sulfide layer as measured by depth profiling with Auger electron spectroscopy could be used to characterize the degradation of the adhesive bond [G. E. Hammer et al., J. Vac. Sci. Technol. A 12, 2388 (1994)]. In this work multivariate statistical analysis of the sulfur Auger electron spectra was used to produce chemical depth profiles of the individual copper and zinc sulfide layers. These chemical depth profiles give new insight into the adhesion degradation mechanism on the nanometer scale. Particularly, the percentage of copper sulfide in the layer was found to be an accurate predictor of adhesion degradation

Effects of copper amine treatments on mechanical, biological and surface/interphase properties of poly (vinyl chloride)/wood composites

Science.gov (United States)

Jiang, Haihong

2005-11-01

The copper ethanolamine (CuEA) complex was used as a wood surface modifier and a coupling agent for wood-PVC composites. Mechanical properties of composites, such as unnotched impact strength, flexural strength and flexural toughness, were significantly increased, and fungal decay weight loss was dramatically decreased by wood surface copper amine treatments. It is evident that copper amine was a very effective coupling agent and decay inhibitor for PVC/wood flour composites, especially in high wood flour loading level. A DSC study showed that the heat capacity differences (DeltaCp) of composites before and after PVC glass transition were reduced by adding wood particles. A DMA study revealed that the movements of PVC chain segments during glass transition were limited and obstructed by the presence of wood molecule chains. This restriction effect became stronger by increasing wood flour content and by using Cu-treated wood flour. Wood flour particles acted as "physical cross-linking points" inside the PVC matrix, resulting in the absence of the rubbery plateau of PVC and higher E', E'' above Tg, and smaller tan delta peaks. Enhanced mechanical performances were attributed to the improved wetting condition between PVC melts and wood surfaces, and the formation of a stronger interphase strengthened by chemical interactions between Cu-treated wood flour and the PVC matrix. Contact angles of PVC solution drops on Cu-treated wood surfaces were decreased dramatically compared to those on the untreated surfaces. Acid-base (polar), gammaAB, electron-acceptor (acid) (gamma +), electron-donor (base) (gamma-) surface energy components and the total surface energies increased after wood surface Cu-treatments, indicating a strong tendency toward acid-base or polar interactions. Improved interphase and interfacial adhesion were further confirmed by measuring interfacial shear strength between wood and the PVC matrix.

The Correlation of Interphase Chromatin Structure with the Radiation-Induced Inter- and Intrachromosome Exchange Hotspots

Science.gov (United States)

Zhang, Ye; Mangala, Lingegowda S.; Purgason, Ashley M.; Hada, Megumi; Cucinotta, Francis A.; Wu, Honglu

2011-01-01

To investigate the relationship between chromosome aberrations induced by radiation and chromatin folding, we reconstructed three dimensional structure of chromosome 3 and measured the physical distances between different regions of the chromosome. Previously, we have investigated the location of breaks involved in inter- and intrachromosomal type exchange events in human chromosome 3, using the multicolor banding in situ hybridization (mBAND) technique. In human epithelial cells exposed to both low- and high-LET radiations in vitro, we reported that intra-chromosome exchanges occurred preferentially between a break in the 3p21 and one in the 3q11 regions, and the breaks involving in inter-chromosome exchanges occurred in two regions towards the telomeres of the chromosome. Exchanges were also observed between a break in 3p21 and one in 3q26, but few exchanges were observed between breaks in 3q11 and 3q26, even though the two regions are located on the same arm of the chromosome. In this study, human epithelial cells were fixed at G1 phase and the interphase cells were hybridized using the XCyte3 mBAND kit from MetaSystems. The z-section images of chromosome 3 were captured with a Leica and an LSM 510 Meta laser scanning confocal microscopes. A total of 100 chromosomes were analyzed. The reconstruction of three dimensional structure of interphase chromosome 3 with six different colored regions was achieved using the Imaris software. The relative distance between different regions was measured as well. We further analyzed fragile sites on the chromosome that have been identified in various types of cancers. The data showed that, in majority of the cells, the regions containing 3p21 and 3q11 are colocalized in the center of the chromosome, whereas, the regions towards the telomeres of the chromosome are either physically wrapping outside the chromosome center or with arms sticking out. Our results demonstrated that the distribution of breaks involved in radiation

Similarities and differences of serotonin and its precursors in their interactions with model membranes studied by molecular dynamics simulation

Science.gov (United States)

Wood, Irene; Martini, M. Florencia; Pickholz, Mónica

2013-08-01

In this work, we report a molecular dynamics (MD) simulations study of relevant biological molecules as serotonin (neutral and protonated) and its precursors, tryptophan and 5-hydroxy-tryptophan, in a fully hydrated bilayer of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidyl-choline (POPC). The simulations were carried out at the fluid lamellar phase of POPC at constant pressure and temperature conditions. Two guest molecules of each type were initially placed at the water phase. We have analyzed, the main localization, preferential orientation and specific interactions of the guest molecules within the bilayer. During the simulation run, the four molecules were preferentially found at the water-lipid interphase. We found that the interactions that stabilized the systems are essentially hydrogen bonds, salt bridges and cation-π. None of the guest molecules have access to the hydrophobic region of the bilayer. Besides, zwitterionic molecules have access to the water phase, while protonated serotonin is anchored in the interphase. Even taking into account that these simulations were done using a model membrane, our results suggest that the studied molecules could not cross the blood brain barrier by diffusion. These results are in good agreement with works that show that serotonin and Trp do not cross the BBB by simple diffusion.

Estimating Arrhenius parameters using temperature programmed molecular dynamics

International Nuclear Information System (INIS)

Imandi, Venkataramana; Chatterjee, Abhijit

2016-01-01

Kinetic rates at different temperatures and the associated Arrhenius parameters, whenever Arrhenius law is obeyed, are efficiently estimated by applying maximum likelihood analysis to waiting times collected using the temperature programmed molecular dynamics method. When transitions involving many activated pathways are available in the dataset, their rates may be calculated using the same collection of waiting times. Arrhenius behaviour is ascertained by comparing rates at the sampled temperatures with ones from the Arrhenius expression. Three prototype systems with corrugated energy landscapes, namely, solvated alanine dipeptide, diffusion at the metal-solvent interphase, and lithium diffusion in silicon, are studied to highlight various aspects of the method. The method becomes particularly appealing when the Arrhenius parameters can be used to find rates at low temperatures where transitions are rare. Systematic coarse-graining of states can further extend the time scales accessible to the method. Good estimates for the rate parameters are obtained with 500-1000 waiting times.

Radiation exposure assessment using cytological and molecular biomarkers

Energy Technology Data Exchange (ETDEWEB)

Blakely, W.F

2001-07-01

Chromosome aberration analysis is the conventional means of assessing radiation exposure. The Armed Forces Radiobiological Research Institute recently established an alternative method to measure radiation-induced chromosome aberrations in interphase cells. The method uses commercially available chemical agents to induce premature chromosome condensation in 'resting' G{sub 0} human peripheral blood lymphocytes. Then specific whole-chromosome DNA probes are used with fluorescence in situ hybridisation to detect aberrant cells rapidly over a broad dose range. In new research, the real-time fluorogenic 5'-nuclease, or TaqMan{sup TM}, polymerase chain reaction assay is being used to identify radiation-responsive molecular biomarkers, including gene expression targets and DNA mutations. The goal is to establish rapid, precise, high-throughput assay systems that are practical in a variety of radiation exposure scenarios. The new methodologies that have a number of other applications, together with diagnostic software now in development, could improve the United States military's emergency response capability and medical readiness. (author)

Estimating Arrhenius parameters using temperature programmed molecular dynamics

Energy Technology Data Exchange (ETDEWEB)

Imandi, Venkataramana; Chatterjee, Abhijit, E-mail: abhijit@che.iitb.ac.in [Department of Chemical Engineering, Indian Institute of Technology Bombay, Mumbai 400076 (India)

2016-07-21

Kinetic rates at different temperatures and the associated Arrhenius parameters, whenever Arrhenius law is obeyed, are efficiently estimated by applying maximum likelihood analysis to waiting times collected using the temperature programmed molecular dynamics method. When transitions involving many activated pathways are available in the dataset, their rates may be calculated using the same collection of waiting times. Arrhenius behaviour is ascertained by comparing rates at the sampled temperatures with ones from the Arrhenius expression. Three prototype systems with corrugated energy landscapes, namely, solvated alanine dipeptide, diffusion at the metal-solvent interphase, and lithium diffusion in silicon, are studied to highlight various aspects of the method. The method becomes particularly appealing when the Arrhenius parameters can be used to find rates at low temperatures where transitions are rare. Systematic coarse-graining of states can further extend the time scales accessible to the method. Good estimates for the rate parameters are obtained with 500-1000 waiting times.

On Numerical Methods in Non-Newtonian Flows

International Nuclear Information System (INIS)

Fileas, G.

1982-12-01

The constitutive equations for non-Newtonian flows are presented and the various flow models derived from continuum mechanics and molecular theories are considered and evaluated. Detailed account is given of numerical simulation employing differential and integral models of different kinds of non-Newtonian flows using finite-difference and finite-element techniques. Appreciating the fact that no book or concentrated material on Numerical Non-Newtonian Fluid Flow exists at the present, procedures for computer set-ups are described and references are given for finite-difference, finite-element and molecular-theory based programmes for several kinds of flow. Achievements and unreached goals in the field of numerical simulation of non-Newtonian flows are discussed and the lack of numerical work in the fields of suspension flows and heat transfer is pointed out. Finally, FFOCUS is presented as a newly built computer program which can simulate freezing flows on Newtonian fluids through various geometries and is aimed to be further developed to handle non-Newtonian freezing flows and certain types of suspension phenomena involved in corium flow after a hypothetical core melt-down accident in a PWR. (author)

Application of numerical methods to the determination of molecular wave functions

International Nuclear Information System (INIS)

Douady, Jerome

1969-01-01

A simplified SCF Method is developed. The wave function of molecular systems and spin densities in the case of free radicals are computed from geometrical data. This method, including at the beginning a delocalization of electrons over all the molecular system, two methods which clear out bonding and anti-bonding interactions have been studied and programmed: a) overlap population analysis, b) localisation of molecular orbitals. These methods have been carried out in the case of organic compounds and free radicals. (author) [fr

Interphase FISH for BCR-ABL1 rearrangement on neutrophils: A decisive tool to discriminate a lymphoid blast crisis of chronic myeloid leukemia from a de novo BCR-ABL1 positive acute lymphoblastic leukemia.

Science.gov (United States)

Balducci, Estelle; Loosveld, Marie; Rahal, Ilhem; Boudjarane, John; Alazard, Emilie; Missirian, Chantal; Lafage-Pochitaloff, Marina; Michel, Gérard; Zattara, Hélène

2018-02-01

Discrimination between lymphoid blast crisis of chronic myeloid leukemia (CML) and de novo BCR-ABL1 positive acute lymphoblastic leukemia (ALL) represents a diagnostic challenge because this distinction has a major incidence on the management of patients. Here, we report an uncommon pediatric case of ALL with cryptic ins(22;9)(q11;q34q34) and p190-type BCR-ABL1 transcript. We performed interphase fluorescence in situ hybridization (FISH) for BCR-ABL1 rearrangement on blood neutrophils, which was positive consistent with the diagnosis of lymphoid blast crisis of CML. This case illustrates the major interest of interphase FISH for BCR-ABL1 rearrangement on blood neutrophils as a decisive method to discriminate a lymphoid blast crisis of CML from a de novo BCR-ABL1 positive ALL. Copyright © 2017 John Wiley & Sons, Ltd.

A novel perspective on the formation of the solid electrolyte interphase on the graphite electrode for lithium-ion batteries

International Nuclear Information System (INIS)

Yan Jian; Zhang Jian; Su Yuchang; Zhang Xigui; Xia Baojia

2010-01-01

In this paper, we describe how the mechanism of formation of a protective film [the solid electrolyte interphase (or interface) (SEI)] on a graphite electrode for Li-ion batteries was investigated from the novel perspective of precipitation of the final decomposition products that arise from the reduction of a nonaqueous electrolyte solution in contact with the graphite electrode. Within the framework of this new perspective, we can elegantly account for the compositional and structural differences between the basal-plane and edge-plane SEIs and for the origins of the multi-layer structure and the parabolic growth law of the SEIs on both the edge-plane and basal-plane surfaces of the graphite electrode.

Designing Artificial Solid-Electrolyte Interphases for Single-Ion and High-Efficiency Transport in Batteries

KAUST Repository

Tu, Zhengyuan

2017-09-21

Substrates able to rectify transport of ions based on charge and/or size are ubiquitous in biological systems. Electrolytes and interphases that selectively transport electrochemically active ions are likewise of broad interest in all electrical energy storage technologies. In lithium-ion batteries, electrolytes with single- or near-single-ion conductivity reduce losses caused by ion polarization. In emergent lithium or sodium metal batteries, they maintain high conductivity at the anode and stabilize metal deposition by fundamental mechanisms. We report that 20- to 300-nm-thick, single-ion-conducting membranes deposited at the anode enable electrolytes with the highest combination of cation transference number, ionic conductivity, and electrochemical stability reported. By means of direct visualization we find that single-ion membranes also reduce dendritic deposition of Li in liquids. Galvanostatic measurements further show that the electrolytes facilitate long (3 mAh) recharge of full Li/LiNi0.8Co0.15Al0.05O2 (NCA) cells with high cathode loadings (3 mAh cm−2/19.9 mg cm−2) and at high current densities (3 mA cm−2).

Accuracy Assessment of Interphase Fluorescence In-Situ Hybridization on Uncultured Amniotic Fluid Cells

Directory of Open Access Journals (Sweden)

Hamideh Karimi

2007-01-01

Full Text Available Background: Parental anxiety while waiting for the results of amniocentesis has been investigatedby many authors. It seems that the implementation of faster techniques such as fluorescence in-situhybridization (FISH will have some benefits in reducing this anxiety. Besides the patients' attitudesto choosing this method, gynecologists who are the persons responsible for treatment, must feelcomfortable about prescribing FISH techniques.Materials and Methods: This study, using a simple methodology, was undertaken to evaluate theresults of FISH tests on the amniotic fluid from 40 pregnant women undergoing cesarean surgery.Two sets of probes including X/Y cocktail and 13, 21 and 18 were applied on different slides.Results: The results of FISH tests were compared with the reports of the pediatrician about thehealth condition of the newborn. Complete conformity between the two sets of findings, haveconvinced our gynecologists of the benefit of prescribing this method to reduce the anxiety ofpatients at risk of having abnormal offspring due to chromosomal anuploidies.Conclusion: As has been documented by many authors, conventional chromosome analysis hasgreat advantages over fluorescence in situ hybridization of interphase amniocytes, but reducing theanxiety of parents is a good reason for employing the FISH technique.

An approach to the research on ion and water properties in the interphase between the plasma membrane and bulk extracellular solution.

Science.gov (United States)

Hibino, Hiroshi; Takai, Madoka; Noguchi, Hidenori; Sawamura, Seishiro; Takahashi, Yasufumi; Sakai, Hideki; Shiku, Hitoshi

2017-07-01

In vivo, cells are immersed in an extracellular solution that contains a variety of bioactive substances including ions and water. Classical electrophysiological analyses of epithelial cells in the stomach and small intestine have revealed that within a distance of several hundred micrometers above their apical plasma membrane, lies an extracellular layer that shows ion concentration gradients undetectable in the bulk phase. This "unstirred layer", which contains stagnant solutes, may also exist between the bulk extracellular solution and membranes of other cells in an organism and may show different properties. On the other hand, an earlier study using a bacterial planar membrane indicated that H + released from a transporter migrates in the horizontal direction along the membrane surface much faster than it diffuses vertically toward the extracellular space. This result implies that between the membrane surface and unstirred layer, there is a "nanointerface" that has unique ionic dynamics. Advanced technologies have revealed that the nanointerface on artificial membranes possibly harbors a highly ordered assembly of water molecules. In general, hydrogen bonds are involved in formation of the ordered water structure and can mediate rapid transfer of H + between neighboring molecules. This description may match the phenomenon on the bacterial membrane. A recent study has suggested that water molecules in the nanointerface regulate the gating of K + channels. Here, the region comprising the unstirred layer and nanointerface is defined as the interphase between the plasma membrane and bulk extracellular solution (iMES). This article briefly describes the physicochemical properties of ions and water in the iMES and their physiological significance. We also describe the methodologies that are currently used or will be applicable to the interphase research.

Mouse Y-linked Zfy1 and Zfy2 are expressed during the male-specific interphase between meiosis I and meiosis II and promote the 2nd meiotic division.

Science.gov (United States)

Vernet, Nadège; Mahadevaiah, Shantha K; Yamauchi, Yasuhiro; Decarpentrie, Fanny; Mitchell, Michael J; Ward, Monika A; Burgoyne, Paul S

2014-06-01

Mouse Zfy1 and Zfy2 encode zinc finger transcription factors that map to the short arm of the Y chromosome (Yp). They have previously been shown to promote meiotic quality control during pachytene (Zfy1 and Zfy2) and at the first meiotic metaphase (Zfy2). However, from these previous studies additional roles for genes encoded on Yp during meiotic progression were inferred. In order to identify these genes and investigate their function in later stages of meiosis, we created three models with diminishing Yp and Zfy gene complements (but lacking the Y-long-arm). Since the Y-long-arm mediates pairing and exchange with the X via their pseudoautosomal regions (PARs) we added a minute PAR-bearing X chromosome derivative to enable formation of a sex bivalent, thus avoiding Zfy2-mediated meiotic metaphase I (MI) checkpoint responses to the unpaired (univalent) X chromosome. Using these models we obtained definitive evidence that genetic information on Yp promotes meiosis II, and by transgene addition identified Zfy1 and Zfy2 as the genes responsible. Zfy2 was substantially more effective and proved to have a much more potent transactivation domain than Zfy1. We previously established that only Zfy2 is required for the robust apoptotic elimination of MI spermatocytes in response to a univalent X; the finding that both genes potentiate meiosis II led us to ask whether there was de novo Zfy1 and Zfy2 transcription in the interphase between meiosis I and meiosis II, and this proved to be the case. X-encoded Zfx was also expressed at this stage and Zfx over-expression also potentiated meiosis II. An interphase between the meiotic divisions is male-specific and we previously hypothesised that this allows meiosis II critical X and Y gene reactivation following sex chromosome silencing in meiotic prophase. The interphase transcription and meiosis II function of Zfx, Zfy1 and Zfy2 validate this hypothesis.

Interphase fluorescent in situ hybridization deletion analysis of the 9p21 region and prognosis in childhood acute lymphoblastic leukaemia (ALL)

DEFF Research Database (Denmark)

Kuchinskaya, Ekaterina; Heyman, Mats; Nordgren, Ann

2011-01-01

Interphase fluorescent in situ hybridization (FISH) was applied on diagnostic BM smears from 519 children with acute lymphoblastic leukaemia (ALL) in order to establish the frequency and prognostic importance of 9p21 deletion in children enrolled in the Nordic Society of Paediatric Haematology...... and Oncology (NOPHO) - 2000 treatment protocol. Among the patients, 452 were diagnosed with B-cell precursor (BCP)-ALL and 66 with T-ALL. A higher incidence of 9p21 deletions was found in T-ALL (38%) compared to BCP-ALL (15·7%). Homozygous deletions were found in 19·7% of T-ALL and 4·0% of BCP-ALL; hemizygous...

Theory of superplastic flow in two-phase materials: roles of interphase-boundary dislocations, ledges, and diffusion

International Nuclear Information System (INIS)

Gittus, J.H.

1977-01-01

A new theory is developed to explain superplastic flow in two-phase materials. It is postulated that boundary-dislocations, piled up in dislocation-Interphase-Boundaries (IPBs) climb away into disordered regions of the IPB. Sliding then occurs at an IPB as dislocations glide toward the head of the pile up to replace those which have climbed into disordered regions of the boundary. An energy barrier which would otherwise render sliding virtually impossible on dislocation-IPBs can, it is shown, be largely eliminated if the dislocations glide in pairs. The disorder (actually an antiphase domain boundary) which is created by the passage of the leading dislocation is then repaired by passage of its successor. The threshold stress for superplastic flow is provisionally identified with the stress which pins IPB dislocations to boundary ledges. The activation energy is theoretically that for IPB diffusion. Good agreement is obtained between the theoretical equation for superplastic flow and the results of published experiments

The molecular kink paradigm for rubber elasticity: Numerical simulations of explicit polyisoprene networks at low to moderate tensile strains

Science.gov (United States)

Hanson, David E.

2011-08-01

Based on recent molecular dynamics and ab initio simulations of small isoprene molecules, we propose a new ansatz for rubber elasticity. We envision a network chain as a series of independent molecular kinks, each comprised of a small number of backbone units, and the strain as being imposed along the contour of the chain. We treat chain extension in three distinct force regimes: (Ia) near zero strain, where we assume that the chain is extended within a well defined tube, with all of the kinks participating simultaneously as entropic elastic springs, (II) when the chain becomes sensibly straight, giving rise to a purely enthalpic stretching force (until bond rupture occurs) and, (Ib) a linear entropic regime, between regimes Ia and II, in which a force limit is imposed by tube deformation. In this intermediate regime, the molecular kinks are assumed to be gradually straightened until the chain becomes a series of straight segments between entanglements. We assume that there exists a tube deformation tension limit that is inversely proportional to the chain path tortuosity. Here we report the results of numerical simulations of explicit three-dimensional, periodic, polyisoprene networks, using these extension-only force models. At low strain, crosslink nodes are moved affinely, up to an arbitrary node force limit. Above this limit, non-affine motion of the nodes is allowed to relax unbalanced chain forces. Our simulation results are in good agreement with tensile stress vs. strain experiments.

Enhanced mechanical properties of chitosan/nanodiamond composites by improving interphase using thermal oxidation of nanodiamond.

Science.gov (United States)

Delavar, Zahra; Shojaei, Akbar

2017-07-01

Polymer composite films based on chitosan (CS) and nanodimaond (ND) were prepared using solution casting method. ND with variable contents of carboxylic functional group was prepared using thermal oxidation at temperature of 420°C under air atmosphere at various durations of 1.5 and 4.5h. The interfacial interaction between NDs and CS and morphological evolution of CS in presence of NDs were investigated by Fourier transform infrared (FTIR), differential scanning calorimeter (DSC) and X-ray diffraction (XRD) analyses. A significant improvement in tensile strength (∼85%) and tensile modulus (∼125%) of CS was achieved by oxidized ND (OND) obtained at higher oxidation time of 4.5 at low concentrations (below 1.5wt%). Theoretical analyses based on micromechanical models showed that the ND with higher degree of carboxylic functionality provided thicker and stronger interphase region which was reflected in higher mechanical properties. The equilibrium water uptake of CS decreased by incorporating ND and increasing its degree of carboxyl functionality. Copyright © 2017 Elsevier Ltd. All rights reserved.

Degradation of the solid electrolyte interphase induced by the deposition of manganese ions

Science.gov (United States)

Shin, Hosop; Park, Jonghyun; Sastry, Ann Marie; Lu, Wei

2015-06-01

The deposition of manganese ions dissolved from the cathode onto the interface between the solid electrolyte interphase (SEI) and graphite causes severe capacity fading in manganese oxide-based cells. The evolution of the SEI layer containing these Mn compounds and the corresponding instability of the layer are thoroughly investigated by artificially introducing soluble Mn ions into a 1 mol L-1 LiPF6 electrolyte solution. Deposition of dissolved Mn ions induces an oxygen-rich SEI layer that results from increased electrolyte decomposition, accelerating SEI growth. The spatial distribution of Mn shows that dissolved Mn ions diffuse through the porous layer and are deposited mostly at the inorganic layer/graphite interface. The Mn compound deposited on the anode, identified as MnF2, originates from a metathesis reaction between LiF and dissolved Mn ion. It is confirmed that ion-exchange reaction occurs in the inorganic layer, converting SEI species to Mn compounds. Some of the Mn is observed inside the graphite; this may cause surface structural disordering in the graphite, limiting lithium-ion intercalation. The continuous reaction that occurs at the inorganic layer/graphite interfacial regions and the modification of the original SEI layer in the presence of Mn ions are critically related to capacity fade and impedance rise currently plaguing Li-ion cells.

Modulation of solid electrolyte interphase of lithium-ion batteries by LiDFOB and LiBOB electrolyte additives

Science.gov (United States)

Huang, Shiqiang; Wang, Shuwei; Hu, Guohong; Cheong, Ling-Zhi; Shen, Cai

2018-05-01

Solid-electrolyte interphase (SEI) layer is an organic-inorganic composite layer that allows Li+ transport across but blocks electron flow across and prevents solvent diffusing to electrode surface. Morphology, thickness, mechanical and chemical properties of SEI are important for safety and cycling performance of lithium-ion batteries. Herein, we employ a combination of in-situ AFM and XPS to investigate the effects of two electrolyte additives namely lithium difluoro(oxalate)borate (LiDFOB) and lithium bis(oxalato)borate (LiBOB) on SEI layer. LiDFOB is found to result in a thin but hard SEI layer containing more inorganic species (LiF and LiCO3); meanwhile LiBOB promotes formation of a thick but soft SEI layer containing more organic species such as ROCO2Li. Findings from present study will help development of electrolyte additives that promote formation of good SEI layer.

Mapping residual organics and carbonate at grain boundaries and in the amorphous interphase in mouse incisor enamel

Directory of Open Access Journals (Sweden)

Lyle M Gordon

2015-03-01

Full Text Available Dental enamel has evolved to resist the most grueling conditions of mechanical stress, fatigue, and wear. Adding insult to injury, it is exposed to the frequently corrosive environment of the oral cavity. While its hierarchical structure is unrivaled in its mechanical resilience, heterogeneity in the distribution of magnesium ions and the presence of Mg-substituted amorphous calcium phosphate (Mg-ACP as an intergranular phase have recently been shown to increase the susceptibility of mouse enamel to acid attack. Herein we investigate the distribution of two important constituents of enamel, residual organic matter and inorganic carbonate. We find that organics, carbonate, and possibly water show distinct distribution patterns in the mouse enamel crystallites, at simple grain boundaries, and in the amorphous interphase at multiple grain boundaries. This has implications for the resistance to acid corrosion, mechanical properties, and the mechanism by which enamel crystals grow during amelogenesis.

The histone H4 lysine 20 monomethyl mark, set by PR-Set7 and stabilized by L(3mbt, is necessary for proper interphase chromatin organization.

Directory of Open Access Journals (Sweden)

Ayako Sakaguchi

Full Text Available Drosophila PR-Set7 or SET8 is a histone methyltransferase that specifically monomethylates histone H4 lysine 20 (H4K20. L(3MBT has been identified as a reader of methylated H4K20. It contains several conserved domains including three MBT repeats binding mono- and dimethylated H4K20 peptides. We find that the depletion of PR-Set7 blocks de novo H4K20me1 resulting in the immediate activation of the DNA damage checkpoint, an increase in the size of interphase nuclei, and drastic reduction of cell viability. L(3mbt on the other hand stabilizes the monomethyl mark, as L(3mbt-depleted S2 cells show a reduction of more than 60% of bulk monomethylated H4K20 (H4K20me1 while viability is barely affected. Ploidy and basic chromatin structure show only small changes in PR-Set7-depleted cells, but higher order interphase chromatin organization is significantly affected presumably resulting in the activation of the DNA damage checkpoint. In the absence of any other known functions of PR-Set7, the setting of the de novo monomethyl mark appears essential for cell viability in the presence or absence of the DNA damage checkpoint, but once newly assembled chromatin is established the monomethyl mark, protected by L(3mbt, is dispensable.

Evaluation of the numerical solution of polymer flooding; Avaliacao da solucao numerica da injecao de polimeros em reservatorios de petroleo

Energy Technology Data Exchange (ETDEWEB)

Teixeira, Vinicius Ligiero; Pires, Adolfo Puime; Bedrikovetsky, Pavel G. [Universidade Estadual do Norte Fluminense (UENF), Macae, RJ (Brazil). Lab. de Engenharia e Exploracao do Petroleo (LENEP)

2004-07-01

Enhanced Oil Recovery (EOR) methods include injection of different fluids into reservoirs to improve oil displacement. The EOR methods may be classified into the following kinds: injection of chemical solutions, injection of solvents and thermal methods. The chemical fluids most commonly injected are polymers, surfactants, micellar solutions, etc. Displacement of oil by any of these fluids involves complex physico-chemical processes of interphase mass transfer, phase transitions and transport properties changes. These processes can be divided into two main categories: thermodynamical and hydrodynamical ones. They occur simultaneously during the displacement, and are coupled in the modern mathematical models of EOR. The model for one-dimensional displacement of oil by polymer solutions is analyzed in this paper. The Courant number is fixed, and we compare the results of different runs of a numerical simulator with the analytical solution of this problem. Each run corresponds to a different spatial discretization. (author)

Mass and heat transfer between evaporation and condensation surfaces: Atomistic simulation and solution of Boltzmann kinetic equation.

Science.gov (United States)

Zhakhovsky, Vasily V; Kryukov, Alexei P; Levashov, Vladimir Yu; Shishkova, Irina N; Anisimov, Sergey I

2018-04-16

Boundary conditions required for numerical solution of the Boltzmann kinetic equation (BKE) for mass/heat transfer between evaporation and condensation surfaces are analyzed by comparison of BKE results with molecular dynamics (MD) simulations. Lennard-Jones potential with parameters corresponding to solid argon is used to simulate evaporation from the hot side, nonequilibrium vapor flow with a Knudsen number of about 0.02, and condensation on the cold side of the condensed phase. The equilibrium density of vapor obtained in MD simulation of phase coexistence is used in BKE calculations for consistency of BKE results with MD data. The collision cross-section is also adjusted to provide a thermal flux in vapor identical to that in MD. Our MD simulations of evaporation toward a nonreflective absorbing boundary show that the velocity distribution function (VDF) of evaporated atoms has the nearly semi-Maxwellian shape because the binding energy of atoms evaporated from the interphase layer between bulk phase and vapor is much smaller than the cohesive energy in the condensed phase. Indeed, the calculated temperature and density profiles within the interphase layer indicate that the averaged kinetic energy of atoms remains near-constant with decreasing density almost until the interphase edge. Using consistent BKE and MD methods, the profiles of gas density, mass velocity, and temperatures together with VDFs in a gap of many mean free paths between the evaporation and condensation surfaces are obtained and compared. We demonstrate that the best fit of BKE results with MD simulations can be achieved with the evaporation and condensation coefficients both close to unity.

Arc plasma devices: Evolving mechanical design from numerical

Indian Academy of Sciences (India)

A recipe for obtaining mechanical design of arc plasma devices from numerical ... to the plasma of the mixture of molecular gases like nitrogen and oxygen. ... Temperature field, associated fluid dynamics and electrical characteristics of a ...

Free surface modelling with two-fluid model and reduced numerical diffusion of the interface

International Nuclear Information System (INIS)

Strubelj, Luka; Tiselj, Izrok

2008-01-01

Full text of publication follows: The free surface flows are successfully modelled with one of existing free surface models, such as: level set method, volume of fluid method (with/without surface reconstruction), front tracking, two-fluid model (two momentum equations) with modified interphase force and others. The main disadvantage of two-fluid model used for simulations of free surface flows is numerical diffusion of the interface, which can be significantly reduced using the method presented in this paper. Several techniques for reduction of numerical diffusion of the interface have been implemented in the volume of fluid model and are based on modified numerical schemes for advection of volume fraction near the interface. The same approach could be used also for two-fluid method, but according to our experience more successful reduction of numerical diffusion of the interface can be achieved with conservative level set method. Within the conservative level set method, continuity equation for volume fraction is solved and after that the numerical diffusion of the interface is reduced in such a way that the thickness of the interface is kept constant during the simulation. Reduction of the interface diffusion can be also called interface sharpening. In present paper the two-fluid model with interface sharpening is validated on Rayleigh-Taylor instability. Under assumptions of isothermal and incompressible flow of two immiscible fluids, we simulated a system with the fluid of higher density located above the fluid of smaller density in two dimensions. Due to gravity in the system, fluid with higher density moves below the fluid with smaller density. Initial condition is not a flat interface between the fluids, but a sine wave with small amplitude, which develops into a mushroom-like structure. Mushroom-like structure in simulation of Rayleigh-Taylor instability later develops to small droplets as result of numerical dispersion of interface (interface sharpening

Determination of the Solid Electrolyte Interphase Structure Grown on a Silicon Electrode Using a Fluoroethylene Carbonate Additive

Energy Technology Data Exchange (ETDEWEB)

Veith, Gabriel M. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division; Doucet, Mathieu [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Neutron Data Analysis and Visualization Division; Sacci, Robert L. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division; Vacaliuc, Bogdan [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Research Accelerator Division; Baldwin, J. Kevin [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Browning, James F. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical and Engineering Materials Division

2017-07-24

In this work we explore how an electrolyte additive (fluorinated ethylene carbonate – FEC) mediates the thickness and composition of the solid electrolyte interphase formed over a silicon anode in situ as a function of state-of-charge and cycle. We show the FEC condenses on the surface at open circuit voltage then is reduced to C-O containing polymeric species around 0.9 V (vs. Li/Li⁺). The resulting film is about 50 Å thick. Upon lithiation the SEI thickens to 70 Å and becomes more organic-like. With delithiation the SEI thins by 13 Å and becomes more inorganic in nature, consistent with the formation of LiF. This thickening/thinning is reversible with cycling and shows the SEI is a dynamic structure. We compare the SEI chemistry and thickness to 280 Å thick SEI layers produced without FEC and provide a mechanism for SEI formation using FEC additives.

Energy localization and molecular dissociation

International Nuclear Information System (INIS)

Takeno, S.; Tsironis, G.P.

2005-01-01

We study analytically as well as numerically the role that large-amplitude vibrations play during the process of molecular dissociation. Our model consists of a linear three-atom molecule composed of identical atoms interacting with their nearest neighbors by Morse potentials. We find a close relation between energy localization and bond breaking and evaluate numerically the corresponding reaction paths

The Importance of Solid Electrolyte Interphase Formation for Long Cycle Stability Full-Cell Na-Ion Batteries

Energy Technology Data Exchange (ETDEWEB)

Li, Xiaolin; Yan, Pengfei; Engelhard, Mark H.; Crawford, Aladsair J.; Viswanathan, Vilayanur V.; Wang, Chong M.; Liu, Jun; Sprenkle, Vincent L.

2016-07-30

Na-ion battery, as an alternative high-efficiency and low-cost energy storage device to Li-ion battery, has attracted wide interest for electrical grid and vehicle applications. However, demonstration of a full-cell battery with high energy and long cycle life remains a significant challenge. Here, we investigated the role of solid electrolyte interphase (SEI) formation on both cathodes and anodes and revealed a potential way to achieve long-term stability for Na-ion battery full-cells. Pre-cycling of cathodes and anodes leads to preformation of SEI, and hence mitigates the consumption of Na ions in full-cells. The example full-cell of Na0.44MnO2-hard carbon with pre-cycled and capacity-matched electrodes can deliver a specific capacity of ~116 mAh/g based on Na0.44MnO2 at 1C rate (1C = 120 mA/g). The corresponding specific energy is ~313 Wh/kg. Excellent cycling stability with ~77% capacity retention over 2000 cycles was demonstrated at 2C rate. Our work represents a leap forward in Na-ion battery development.

A review of the features and analyses of the solid electrolyte interphase in Li-ion batteries

International Nuclear Information System (INIS)

Verma, Pallavi; Maire, Pascal; Novak, Petr

2010-01-01

The solid electrolyte interphase (SEI) is a protecting layer formed on the negative electrode of Li-ion batteries as a result of electrolyte decomposition, mainly during the first cycle. Battery performance, irreversible charge 'loss', rate capability, cyclability, exfoliation of graphite and safety are highly dependent on the quality of the SEI. Therefore, understanding the actual nature and composition of SEI is of prime interest. If the chemistry of the SEI formation and the manner in which each component affects battery performance are understood, SEI could be tuned to improve battery performance. In this paper key points related to the nature, formation, and features of the SEI formed on carbon negative electrodes are discussed. SEI has been analyzed by various analytical techniques amongst which FTIR and XPS are most widely used. FTIR and XPS data of SEI and its components as published by many research groups are compiled in tables for getting a global picture of what is known about the SEI. This article shall serve as a handy reference as well as a starting point for research related to SEI.

Surface chemistry and morphology of the solid electrolyte interphase on silicon nanowire lithium-ion battery anodes

KAUST Repository

Chan, Candace K.

2009-04-01

Silicon nanowires (SiNWs) have the potential to perform as anodes for lithium-ion batteries with a much higher energy density than graphite. However, there has been little work in understanding the surface chemistry of the solid electrolyte interphase (SEI) formed on silicon due to the reduction of the electrolyte. Given that a good, passivating SEI layer plays such a crucial role in graphite anodes, we have characterized the surface composition and morphology of the SEI formed on the SiNWs using X-ray photoelectron spectroscopy (XPS) and scanning electron microscopy (SEM). We have found that the SEI is composed of reduction products similar to that found on graphite electrodes, with Li2CO3 as an important component. Combined with electrochemical impedance spectroscopy, the results were used to determine the optimal cycling parameters for good cycling. The role of the native SiO2 as well as the effect of the surface area of the SiNWs on reactivity with the electrolyte were also addressed. © 2009 Elsevier B.V. All rights reserved.

Diamond-like nanoparticles influence on flavonoids transport: molecular modelling

Science.gov (United States)

Plastun, Inna L.; Agandeeva, Ksenia E.; Bokarev, Andrey N.; Zenkin, Nikita S.

2017-03-01

Intermolecular interaction of diamond-like nanoparticles and flavonoids is investigated by numerical simulation. Using molecular modelling by the density functional theory method, we analyze hydrogen bonds formation and their influence on IR - spectra and structure of molecular complex which is formed due to interaction between flavonoids and nanodiamonds surrounded with carboxylic groups. Enriched adamantane (1,3,5,7 - adamantanetetracarboxylic acid) is used as an example of diamond-like nanoparticles. Intermolecular forces and structure of hydrogen bonds are investigated. IR - spectra and structure parameters of quercetin - adamantanetetracarboxylic acid molecular complex are obtained by numerical simulation using the Gaussian software complex. Received data coincide well with experimental results. Intermolecular interactions and hydrogen bonding structure in the obtained molecular complex are examined. Possibilities of flavonoids interaction with DNA at the molecular level are also considered.

Molecular Markers for Breast Cancer Susceptibility.

Science.gov (United States)

1998-09-01

experiments have allowed insight into the nature of Laboratory of Biochemistry and Metabolism , Bethesda, Mary- interions bewe the strom and the nathe...rat kangaroo cells. These investigators further demonstrated a direct correlation between the number of fluorescent spots in the interphase nuclei and...overall length of human chromosomes was greatest after treatment with 5-azacytidine following a fluorodeoxyuridine (FUdR)/uridine metabolic block

Tuning the Solid Electrolyte Interphase for Selective Li- and Na-Ion Storage in Hard Carbon

Energy Technology Data Exchange (ETDEWEB)

Soto, Fernando A. [Department of Chemical Engineering, Texas A& M University, College Station TX 77843-3122 USA; Yan, Pengfei [Pacific Northwest National Laboratory, 902 Battelle Boulevard Richland WA 99354 USA; Engelhard, Mark H. [Pacific Northwest National Laboratory, 902 Battelle Boulevard Richland WA 99354 USA; Marzouk, Asma [Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, P.O. Box 5825 Doha Qatar; Wang, Chongmin [Pacific Northwest National Laboratory, 902 Battelle Boulevard Richland WA 99354 USA; Xu, Guiliang [Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Avenue Argonne IL 60439 USA; Chen, Zonghai [Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Avenue Argonne IL 60439 USA; Amine, Khalil [Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Avenue Argonne IL 60439 USA; Liu, Jun [Pacific Northwest National Laboratory, 902 Battelle Boulevard Richland WA 99354 USA; Sprenkle, Vincent L. [Pacific Northwest National Laboratory, 902 Battelle Boulevard Richland WA 99354 USA; El-Mellouhi, Fedwa [Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, P.O. Box 5825 Doha Qatar; Balbuena, Perla B. [Department of Chemical Engineering, Texas A& M University, College Station TX 77843-3122 USA; Li, Xiaolin [Pacific Northwest National Laboratory, 902 Battelle Boulevard Richland WA 99354 USA

2017-03-07

Solid-electrolyte interphase (SEI) films with controllable properties are highly desirable for improving battery performance. In this paper, a combined experimental and theoretical approach is used to study SEI films formed on hard carbon in Li- and Na-ion batteries. It is shown that a stable SEI layer can be designed by precycling an electrode in a desired Li- or Na-based electrolyte, and that ionic transport can be kinetically controlled. Selective Li- and Na-based SEI membranes are produced using Li- or Na-based electrolytes, respectively. The Na-based SEI allows easy transport of Li ions, while the Li-based SEI shuts off Na-ion transport. Na-ion storage can be manipulated by tuning the SEI layer with film-forming electrolyte additives, or by preforming an SEI layer on the electrode surface. The Na specific capacity can be controlled to < 25 mAh g(-1); approximate to 1/10 of the normal capacity (250 mAh g(-1)). Unusual selective/ preferential transport of Li ions is demonstrated by preforming an SEI layer on the electrode surface and corroborated with a mixed electrolyte. This work may provide new guidance for preparing good ion-selective conductors using electrochemical approaches.

Numerical Nuclear Second Derivatives on a Computing Grid: Enabling and Accelerating Frequency Calculations on Complex Molecular Systems.

Science.gov (United States)

Yang, Tzuhsiung; Berry, John F

2018-06-04

The computation of nuclear second derivatives of energy, or the nuclear Hessian, is an essential routine in quantum chemical investigations of ground and transition states, thermodynamic calculations, and molecular vibrations. Analytic nuclear Hessian computations require the resolution of costly coupled-perturbed self-consistent field (CP-SCF) equations, while numerical differentiation of analytic first derivatives has an unfavorable 6 N ( N = number of atoms) prefactor. Herein, we present a new method in which grid computing is used to accelerate and/or enable the evaluation of the nuclear Hessian via numerical differentiation: NUMFREQ@Grid. Nuclear Hessians were successfully evaluated by NUMFREQ@Grid at the DFT level as well as using RIJCOSX-ZORA-MP2 or RIJCOSX-ZORA-B2PLYP for a set of linear polyacenes with systematically increasing size. For the larger members of this group, NUMFREQ@Grid was found to outperform the wall clock time of analytic Hessian evaluation; at the MP2 or B2LYP levels, these Hessians cannot even be evaluated analytically. We also evaluated a 156-atom catalytically relevant open-shell transition metal complex and found that NUMFREQ@Grid is faster (7.7 times shorter wall clock time) and less demanding (4.4 times less memory requirement) than an analytic Hessian. Capitalizing on the capabilities of parallel grid computing, NUMFREQ@Grid can outperform analytic methods in terms of wall time, memory requirements, and treatable system size. The NUMFREQ@Grid method presented herein demonstrates how grid computing can be used to facilitate embarrassingly parallel computational procedures and is a pioneer for future implementations.

Computational Design of Molecularly Imprinted Polymers

Science.gov (United States)

Subrahmanyam, Sreenath; Piletsky, Sergey A.

Artificial receptors have been in use for several decades as sensor elements, in affinity separation, and as models for investigation of molecular recognition. Although there have been numerous publications on the use of molecular modeling in characterization of their affinity and selectivity, very few attempts have been made on the application of molecular modeling in computational design of synthetic receptors. This chapter discusses recent successes in the use of computational design for the development of one particular branch of synthetic receptors - molecularly imprinted polymers.

A review of molecular biomarkers for bladder cancer | Miakhil ...

African Journals Online (AJOL)

Background: Numerous molecular markers for bladder cancer have been identified and investigated with various laboratory techniques. Molecular markers are isolated from tissue, serum and urine. They fall into proteomic, genetic and epigenetic categories. Some of molecular markers show promising results in terms of ...

Radiation-induced cytogenetic damage in relation to changes in interphase chromosome conformation

International Nuclear Information System (INIS)

Pantelias, G.E.

1986-01-01

The premature chromosome condensation (PCC) technique was used to study several factors that determine the yield of chromosome fragments as observed in interphase cells after irradiation. In addition to absorbed dose and the extent of chromosome condensation at the time of irradiation, changes in chromosome conformation as cells progressed through the cell cycle after irradiation affected dramatically the yield of chromosome fragments observed. As a test of the effect of chromosome decondensation, irradiated metaphase Chinese hamster ovary (CHO) cells were allowed to divide, and the prematurely condensed chromosomes in the daughter cells were analyzed in their G1 phase. The yield of chromosome fragments increased as the daughter cells progressed toward S phase and chromosome decondensation occurred. When early G1 CHO cells were irradiated and analyzed at later times in G1 phase, an increase in chromosome fragmentation again followed the gradual increase in chromosome decondensation. As a test of the effect of chromosome condensation, G0 human lymphocytes were irradiated and analyzed at various times after fusion with mitotic CHO cells, i.e., as condensation proceeded. The yield of fragments observed was directly related to the amount of chromosome condensation allowed to take place after irradiation and inversely related to the extent of chromosome condensation at the time of irradiation. It can be concluded that changes in chromosome conformation interfered with rejoining processes. In contrast, resting chromosomes (as in G0 lymphocytes irradiated before fusion) showed efficient rejoining. These results support the hypothesis that cytogenetic lesions become observable chromosome breaks when chromosome condensation or decondensation occurs during the cell cycle

Fluorescence in situ hybridization on formalin-fixed and paraffin-embedded tissue

DEFF Research Database (Denmark)

Laub Petersen, Bodil; Zeuthen, Mette Christa; Pedersen, Sanni

2004-01-01

Fluorescence in situ hybridization (FISH) is widely used to study numerical and structural genetic abnormalities in both metaphase and interphase cells. The technique is based on the hybridization of labeled probes to complementary sequences in the DNA or RNA of the cells. Interphase FISH is most...... in time lapse between removal of tissue and fixation, duration of fixation, enzymatic pretreatment, hybridization conditions, and posthybridization washing conditions are important factors in the hybridization. In this study, we have listed the results of a systematic approach to improve FISH on isolated...

The Development and Comparison of Molecular Dynamics Simulation and Monte Carlo Simulation

Science.gov (United States)

Chen, Jundong

2018-03-01

Molecular dynamics is an integrated technology that combines physics, mathematics and chemistry. Molecular dynamics method is a computer simulation experimental method, which is a powerful tool for studying condensed matter system. This technique not only can get the trajectory of the atom, but can also observe the microscopic details of the atomic motion. By studying the numerical integration algorithm in molecular dynamics simulation, we can not only analyze the microstructure, the motion of particles and the image of macroscopic relationship between them and the material, but can also study the relationship between the interaction and the macroscopic properties more conveniently. The Monte Carlo Simulation, similar to the molecular dynamics, is a tool for studying the micro-molecular and particle nature. In this paper, the theoretical background of computer numerical simulation is introduced, and the specific methods of numerical integration are summarized, including Verlet method, Leap-frog method and Velocity Verlet method. At the same time, the method and principle of Monte Carlo Simulation are introduced. Finally, similarities and differences of Monte Carlo Simulation and the molecular dynamics simulation are discussed.

Star formation in evolving molecular clouds

Science.gov (United States)

Völschow, M.; Banerjee, R.; Körtgen, B.

2017-09-01

Molecular clouds are the principle stellar nurseries of our universe; they thus remain a focus of both observational and theoretical studies. From observations, some of the key properties of molecular clouds are well known but many questions regarding their evolution and star formation activity remain open. While numerical simulations feature a large number and complexity of involved physical processes, this plethora of effects may hide the fundamentals that determine the evolution of molecular clouds and enable the formation of stars. Purely analytical models, on the other hand, tend to suffer from rough approximations or a lack of completeness, limiting their predictive power. In this paper, we present a model that incorporates central concepts of astrophysics as well as reliable results from recent simulations of molecular clouds and their evolutionary paths. Based on that, we construct a self-consistent semi-analytical framework that describes the formation, evolution, and star formation activity of molecular clouds, including a number of feedback effects to account for the complex processes inside those objects. The final equation system is solved numerically but at much lower computational expense than, for example, hydrodynamical descriptions of comparable systems. The model presented in this paper agrees well with a broad range of observational results, showing that molecular cloud evolution can be understood as an interplay between accretion, global collapse, star formation, and stellar feedback.

Chirality in molecular collision dynamics

Science.gov (United States)

Lombardi, Andrea; Palazzetti, Federico

2018-02-01

Chirality is a phenomenon that permeates the natural world, with implications for atomic and molecular physics, for fundamental forces and for the mechanisms at the origin of the early evolution of life and biomolecular homochirality. The manifestations of chirality in chemistry and biochemistry are numerous, the striking ones being chiral recognition and asymmetric synthesis with important applications in molecular sciences and in industrial and pharmaceutical chemistry. Chiral discrimination phenomena, due to the existence of two enantiomeric forms, very well known in the case of interaction with light, but still nearly disregarded in molecular collision studies. Here we review some ideas and recent advances about the role of chirality in molecular collisions, designing and illustrating molecular beam experiments for the demonstration of chiral effects and suggesting a scenario for a stereo-directional origin of chiral selection.

Molecular basis of radiation syndrome

International Nuclear Information System (INIS)

Romantsev, E.F.; Blokhina, V.D.; Zhulanova, Z I.; Koshcheenko, N.N.; Nikol'skij, A.V.; Filippovich, I.V.

1984-01-01

The book is devoted to the analysis of the mechanism of action of ionizing radiation on the most important biochemical processes in the cells and tissues. The postirradiating disturbances of the metabolism of precursors of nucleic acids, biosynthesis of proteins, metabolism of prostaglandins and cyclic nucleotides were examined in detail. The biochemical mechanism of the interphase cell death was discussed. The analysis of the experimental facts about the effect of ionizing radiation with different dose rate upon the cell metabolism was made

Piezoelectric sensors based on molecular imprinted polymers for detection of low molecular mass analytes.

Science.gov (United States)

Uludağ, Yildiz; Piletsky, Sergey A; Turner, Anthony P F; Cooper, Matthew A

2007-11-01

Biomimetic recognition elements employed for the detection of analytes are commonly based on proteinaceous affibodies, immunoglobulins, single-chain and single-domain antibody fragments or aptamers. The alternative supra-molecular approach using a molecularly imprinted polymer now has proven utility in numerous applications ranging from liquid chromatography to bioassays. Despite inherent advantages compared with biochemical/biological recognition (which include robustness, storage endurance and lower costs) there are few contributions that describe quantitative analytical applications of molecularly imprinted polymers for relevant small molecular mass compounds in real-world samples. There is, however, significant literature describing the use of low-power, portable piezoelectric transducers to detect analytes in environmental monitoring and other application areas. Here we review the combination of molecularly imprinted polymers as recognition elements with piezoelectric biosensors for quantitative detection of small molecules. Analytes are classified by type and sample matrix presentation and various molecularly imprinted polymer synthetic fabrication strategies are also reviewed.

Transparency of Reporting in Molecular Diagnostics

Directory of Open Access Journals (Sweden)

Stephen Bustin

2013-07-01

Full Text Available The major advances made over the past few years in molecular and cell biology are providing a progressively more detailed understanding of the molecular pathways that control normal processes and become dysregulated in disease [1]. This has resulted in the documentation of numerous genetic, epigenetic, transcriptomic, proteomic and metabolomic biomarkers that promise earlier disease detection, more accurate patient stratification and better prognosis [2–5]. Furthermore, molecular fingerprinting of diseases can be predictive of drug response and so assist with specific targeting of drugs against disease-associated molecules and function [6]. [...

In-Situ Observation of Solid Electrolyte Interphase Formation in Ordered Mesoporous Hard Carbon by Small-Angle Neutron Scattering

International Nuclear Information System (INIS)

Bridges, Craig A.; Paranthaman, Mariappan Parans; Sun, Xiao-Guang; Zhao, Jinkui; Dai, Sheng

2012-01-01

The aim of this work was to better understand the electrochemical processes occurring during the cycling of a lithium-ion half-cell containing ordered mesoporous hard carbon using time-resolved in situ small-angle neutron scattering (SANS). Utilizing electrolytes containing mixtures of deuterated (2H) and non-deuterated (1H) carbonates, we have addressed the challenging task of monitoring the formation and evolution of the solid-electrolyte interphase (SEI) layer. An evolution occurs in the SEI layer during discharge from a composition dominated by a higher scattering length density (SLD) lithium salt, to a lower SLD lithium salt for the ethylene carbonate/dimethyl carbonate (EC/DMC) mixture employed. By comparing half-cells containing different solvent deuteration levels, we show that it is possible to observe both SEI formation and lithium intercalation occurring concurrently at the low voltage region in which lithium intercalates into the hard carbon. These results demonstrate that SANS can be employed to monitor complicated electrochemical processes occurring in rechargeable batteries, in a manner that simultaneously provides information on the composition and microstructure of the electrode.

Ionization impact on molecular clouds and star formation: Numerical simulations and observations

International Nuclear Information System (INIS)

Tremblin, Pascal

2012-01-01

At all the scales of Astrophysics, the impact of the ionization from massive stars is a crucial issue. At the galactic scale, the ionization can regulate star formation by supporting molecular clouds against gravitational collapse and at the stellar scale, indications point toward a possible birth place of the Solar System close to massive stars. At the molecular cloud scale, it is clear that the hot ionized gas compresses the surrounding cold gas, leading to the formation of pillars, globules, and shells of dense gas in which some young stellar objects are observed. What are the formation mechanisms of these structures? Are the formation of these young stellar objects triggered or would have they formed anyway? Do massive stars have an impact on the distribution of the surrounding gas? Do they have an impact on the mass distribution of stars (the initial mass function, IMF)? This thesis aims at shedding some light on these questions, by focusing especially on the formation of the structures between the cold and the ionized gas. We present the state of the art of the theoretical and observational works on ionized regions (H II regions) and we introduce the numerical tools that have been developed to model the ionization in the hydrodynamic simulations with turbulence performed with the HERACLES code. Thanks to the simulations, we present a new model for the formation of pillars based on the curvature and collapse of the dense shell on itself and a new model for the formations of cometary globules based on the turbulence of the cold gas. Several diagnostics have been developed to test these new models in the observations. If pillars are formed by the collapse of the dense shell on itself, the velocity spectrum of a nascent pillar presents a large spectra with a red-shifted and a blue-shifted components that are caused by the foreground and background parts of the shell that collapse along the line of sight. If cometary globules emerge because of the turbulence of

Substructured multibody molecular dynamics.

Energy Technology Data Exchange (ETDEWEB)

Grest, Gary Stephen; Stevens, Mark Jackson; Plimpton, Steven James; Woolf, Thomas B. (Johns Hopkins University, Baltimore, MD); Lehoucq, Richard B.; Crozier, Paul Stewart; Ismail, Ahmed E.; Mukherjee, Rudranarayan M. (Rensselaer Polytechnic Institute, Troy, NY); Draganescu, Andrei I.

2006-11-01

We have enhanced our parallel molecular dynamics (MD) simulation software LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator, lammps.sandia.gov) to include many new features for accelerated simulation including articulated rigid body dynamics via coupling to the Rensselaer Polytechnic Institute code POEMS (Parallelizable Open-source Efficient Multibody Software). We use new features of the LAMMPS software package to investigate rhodopsin photoisomerization, and water model surface tension and capillary waves at the vapor-liquid interface. Finally, we motivate the recipes of MD for practitioners and researchers in numerical analysis and computational mechanics.

Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries

Science.gov (United States)

Wang, Aiping; Kadam, Sanket; Li, Hong; Shi, Siqi; Qi, Yue

2018-03-01

A passivation layer called the solid electrolyte interphase (SEI) is formed on electrode surfaces from decomposition products of electrolytes. The SEI allows Li+ transport and blocks electrons in order to prevent further electrolyte decomposition and ensure continued electrochemical reactions. The formation and growth mechanism of the nanometer thick SEI films are yet to be completely understood owing to their complex structure and lack of reliable in situ experimental techniques. Significant advances in computational methods have made it possible to predictively model the fundamentals of SEI. This review aims to give an overview of state-of-the-art modeling progress in the investigation of SEI films on the anodes, ranging from electronic structure calculations to mesoscale modeling, covering the thermodynamics and kinetics of electrolyte reduction reactions, SEI formation, modification through electrolyte design, correlation of SEI properties with battery performance, and the artificial SEI design. Multi-scale simulations have been summarized and compared with each other as well as with experiments. Computational details of the fundamental properties of SEI, such as electron tunneling, Li-ion transport, chemical/mechanical stability of the bulk SEI and electrode/(SEI/) electrolyte interfaces have been discussed. This review shows the potential of computational approaches in the deconvolution of SEI properties and design of artificial SEI. We believe that computational modeling can be integrated with experiments to complement each other and lead to a better understanding of the complex SEI for the development of a highly efficient battery in the future.

Аrg-Х Proteo-Processing as Model System for Organization of Karyogenomics Interphase Chromatin of Mature Germs of Wheats, Formed in the Conditions of Cold Stress

Directory of Open Access Journals (Sweden)

E.A. Ivanova

2017-12-01

Full Text Available First experimental data on the epigenetics mechanisms of karyogenomics interphase chromatin of hexaploidy wheat are driven to terminologies of karyogenomics and epibiochemistry. The zones of localization of Arg-X of proteo-processing are educed in nonhistones and core histones, topological associated domens, in the cellular nuclear of mesocotyle of vegetative period of growth morphogeny of mature germs of wheat adapted to cold stress. These data will be useful for those who involved in the development of mathematical logic schemes of the theory and practice of biological specificity, and it could be included in the ontology of the stages karyogenomics plant growth and development.

The Buried Carbon/Solid Electrolyte Interphase in Li-ion Batteries Studied by Hard X-ray Photoelectron Spectroscopy

International Nuclear Information System (INIS)

Ciosek Högström, Katarzyna; Malmgren, Sara; Hahlin, Maria; Gorgoi, Mihaela; Nyholm, Leif; Rensmo, Håkan; Edström, Kristina

2014-01-01

In cycled Li-ion batteries, the carbon negative electrode is buried under a thin passivating layer referred to as the solid electrolyte interphase (SEI). In the present study, the increased depth sensitivity of hard X-ray photoelectron spectroscopy (HAXPES) as compared to conventional X-ray photoelectron spectroscopy (XPS) is used to study electrochemical changes at such a buried carbon/SEI. Samples from graphite/LiFePO 4 cells cycled to specific potentials during the first four charge/discharge cycles were studied. The results show dynamic changes in the SEI during cycling. Reversible, state of charge (SOC) dependent changes in the SEI thickness as well as amounts of lithium oxide, lithium fluoride, lithium and carbon active material were discussed. Moreover, the results indicate lithium enrichment close to the carbon active material surface, which could not be explained by intercalation of lithium into carbon with LiC 6 structure or by SEI formation at the surface. Potential dependent shifts in the binding energy of the carbon active material C1s feature showed the importance of internal energy calibration with an SEI feature rather than carbon active material

Tuning the Solid Electrolyte Interphase for Selective Li- and Na-Ion Storage in Hard Carbon

Energy Technology Data Exchange (ETDEWEB)

Soto, Fernando A. [Department of Chemical Engineering, Texas A& M University, College Station TX 77843-3122 USA; Yan, Pengfei [Pacific Northwest National Laboratory, 902 Battelle Boulevard Richland WA 99354 USA; Engelhard, Mark H. [Pacific Northwest National Laboratory, 902 Battelle Boulevard Richland WA 99354 USA; Marzouk, Asma [Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, P.O. Box 5825 Doha Qatar; Wang, Chongmin [Pacific Northwest National Laboratory, 902 Battelle Boulevard Richland WA 99354 USA; Xu, Guiliang [Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Avenue Argonne IL 60439 USA; Chen, Zonghai [Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Avenue Argonne IL 60439 USA; Amine, Khalil [Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Avenue Argonne IL 60439 USA; Liu, Jun [Pacific Northwest National Laboratory, 902 Battelle Boulevard Richland WA 99354 USA; Sprenkle, Vincent L. [Pacific Northwest National Laboratory, 902 Battelle Boulevard Richland WA 99354 USA; El-Mellouhi, Fedwa [Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, P.O. Box 5825 Doha Qatar; Balbuena, Perla B. [Department of Chemical Engineering, Texas A& M University, College Station TX 77843-3122 USA; Li, Xiaolin [Pacific Northwest National Laboratory, 902 Battelle Boulevard Richland WA 99354 USA

2017-03-07

Solid-electrolyte interphase (SEI) with controllable properties are highly desirable to improve battery performance. In this paper, we use a combined experimental and simulation approach to study the SEI formation on hard carbon in Li and Na-ion batteries. We show that with proper additives, stable SEI can be formed on hard carbon by pre-cycling the electrode materials in Li or Na-ion electrolyte. Detailed mechanistic studies suggest that the ion transport in the SEI layer is kinetically controlled and can be tuned by the applied voltage. Selective Na and Li-ion SEI membranes are produced using the Na or Li-ion based electrolytes respectively. The large Na ion SEI allows easy transport of Li ions, while the small Li ion SEI shuts off the Na-ion transport. Na-ion storage can be manipulated by tuning the SEI with film-forming electrolyte additives or preforming a SEI on the electrodes’ surface. The Na specific capacity can be controlled to <25 mAh/g, ~1/10 of the normal capacity (250 mAh/g). Unusual selective/preferential transport of Li-ion is demonstrated by preforming a SEI on the electrode’s surface and corroborated with a mixed electrolyte. This work may provide new guidance for preparing good ion selective conductors using electrochemical approaches in the future.

International bulletin on atomic and molecular data for fusion. No. 60

International Nuclear Information System (INIS)

Stephens, J.A.; Bannister, M.E.; Delcroix, J.L.; Fuhr, J.

2001-06-01

This bulletin comprises updated atomic and molecular data for fusion. It includes the Atomic and Molecular Data Information System (AMDIS) of the IAEA. It contains two parts: a bibliographic database for atomic and molecular data for fusion research, and numerical databases of recommended and evaluated atomic, molecular and plasma-surface interaction data. The indexed papers are also listed separately for structure and spectra, atomic and molecular collisions, and surface interactions

Development of haplotype-specific molecular markers for the low-molecular-weight glutenin subunits

Science.gov (United States)

Low-molecular-weight glutenin subunits (LMW-GSs) are one of the major components of gluten and their allelic variation has been widely associated with numerous wheat end-use quality parameters. These proteins are encoded by multigene families located at the orthologous Glu-3 loci (Glu-A3, Glu-B3 and...

Quantum dynamic imaging theoretical and numerical methods

CERN Document Server

Ivanov, Misha

2011-01-01

Studying and using light or "photons" to image and then to control and transmit molecular information is among the most challenging and significant research fields to emerge in recent years. One of the fastest growing areas involves research in the temporal imaging of quantum phenomena, ranging from molecular dynamics in the femto (10-15s) time regime for atomic motion to the atto (10-18s) time scale of electron motion. In fact, the attosecond "revolution" is now recognized as one of the most important recent breakthroughs and innovations in the science of the 21st century. A major participant in the development of ultrafast femto and attosecond temporal imaging of molecular quantum phenomena has been theory and numerical simulation of the nonlinear, non-perturbative response of atoms and molecules to ultrashort laser pulses. Therefore, imaging quantum dynamics is a new frontier of science requiring advanced mathematical approaches for analyzing and solving spatial and temporal multidimensional partial differ...

Probing cytoplasmic organization and the actin cytoskeleton of plant cells with optical tweezers

NARCIS (Netherlands)

Ketelaar, T.; Honing, van der H.S.; Emons, A.M.C.

2010-01-01

In interphase plant cells, the actin cytoskeleton is essential for intracellular transport and organization. To fully understand how the actin cytoskeleton functions as the structural basis for cytoplasmic organization, both molecular and physical aspects of the actin organization have to be

New Insights of Graphite Anode Stability in Rechargeable Batteries: Li-Ion Coordination Structures Prevail over Solid Electrolyte Interphases

KAUST Repository

Ming, Jun

2018-01-04

Graphite anodes are not stable in most noncarbonate solvents (e.g., ether, sulfoxide, sulfone) upon Li ion intercalation, known as an urgent issue in present Li ions and next-generation Li–S and Li–O2 batteries for storage of Li ions within the anode for safety features. The solid electrolyte interphase (SEI) is commonly believed to be decisive for stabilizing the graphite anode. However, here we find that the solvation structure of the Li ions, determined by the electrolyte composition including lithium salts, solvents, and additives, plays a more dominant role than SEI in graphite anode stability. The Li ion intercalation desired for battery operation competes with the undesired Li+–solvent co-insertion, leading to graphite exfoliation. The increase in organic lithium salt LiN(SO2CF3)2 concentration or, more effectively, the addition of LiNO3 lowers the interaction strength between Li+ and solvents, suppressing the graphite exfoliation caused by Li+–solvent co-insertion. Our findings refresh the knowledge of the well-known SEI for graphite stability in metal ion batteries and also provide new guidelines for electrolyte systems to achieve reliable and safe Li–S full batteries.

The Art of Building Small : From Molecular Switches to Motors (Nobel Lecture)

NARCIS (Netherlands)

Feringa, Ben L.

2017-01-01

A journey into the nano-world: The ability to design, use and control motor-like functions at the molecular level sets the stage for numerous dynamic molecular systems. In his Nobel Lecture, B. L. Feringa describes the evolution of the field of molecular motors and explains how to program and

Restriction of the Patau syndrome to duplication of 13q22{yields}q.32 and possible role of interphase nuclear structure

Energy Technology Data Exchange (ETDEWEB)

Helali, A.N.; Jafolla, A.K.; Oumsiych, M.B. [Duke Univ. Medical Center, Durham, NC (United States)

1994-09-01

A 10-year-old white male presented with mild microcephaly, slight growth and psychomotor retardation, soft fleshy ears, and normal facial features except for thin lips. No other significant anomalies were reported except for tethered cord discovered at age 8 years. The karyotype was found to be 46,XY,der(18)t(13;18)(q32;p11.32)pat. The mild phenotype appears to be primarily due to the duplication of 13q32{yields}qter. None of the cardinal features of trisomy 13 are found in cases of duplication of bands 13q22 to qter. This case shows that Patau syndrome phenotype does not originate by duplication of 13q32{yields}qter and may thus be restricted to 13q22 to 13q32. The variability in phenotypes points to an alternative explanation to the classical one of additive and interactive gene effects. This model involves effects of changes in chromosome position in the interphase nucleus on gene expression.

Molecular alignment dependent electron interference in attosecond ultraviolet photoionization

Directory of Open Access Journals (Sweden)

Kai-Jun Yuan

2015-01-01

Full Text Available We present molecular photoionization processes by intense attosecond ultraviolet laser pulses from numerical solutions of time-dependent Schrödinger equations. Simulations preformed on a single electron diatomic H2+ show minima in molecular photoelectron energy spectra resulting from two center interference effects which depend strongly on molecular alignment. We attribute such sensitivity to the spatial orientation asymmetry of the photoionization process from the two nuclei. A similar influence on photoelectron kinetic energies is also presented.

Molecular alignment dependent electron interference in attosecond ultraviolet photoionization

Science.gov (United States)

Yuan, Kai-Jun; Bandrauk, André D.

2015-01-01

We present molecular photoionization processes by intense attosecond ultraviolet laser pulses from numerical solutions of time-dependent Schrödinger equations. Simulations preformed on a single electron diatomic H2+ show minima in molecular photoelectron energy spectra resulting from two center interference effects which depend strongly on molecular alignment. We attribute such sensitivity to the spatial orientation asymmetry of the photoionization process from the two nuclei. A similar influence on photoelectron kinetic energies is also presented. PMID:26798785

Membrane re-modelling by BAR domain superfamily proteins via molecular and non-molecular factors.

Science.gov (United States)

Nishimura, Tamako; Morone, Nobuhiro; Suetsugu, Shiro

2018-04-17

Lipid membranes are structural components of cell surfaces and intracellular organelles. Alterations in lipid membrane shape are accompanied by numerous cellular functions, including endocytosis, intracellular transport, and cell migration. Proteins containing Bin-Amphiphysin-Rvs (BAR) domains (BAR proteins) are unique, because their structures correspond to the membrane curvature, that is, the shape of the lipid membrane. BAR proteins present at high concentration determine the shape of the membrane, because BAR domain oligomers function as scaffolds that mould the membrane. BAR proteins co-operate with various molecular and non-molecular factors. The molecular factors include cytoskeletal proteins such as the regulators of actin filaments and the membrane scission protein dynamin. Lipid composition, including saturated or unsaturated fatty acid tails of phospholipids, also affects the ability of BAR proteins to mould the membrane. Non-molecular factors include the external physical forces applied to the membrane, such as tension and friction. In this mini-review, we will discuss how the BAR proteins orchestrate membrane dynamics together with various molecular and non-molecular factors. © 2018 The Author(s). Published by Portland Press Limited on behalf of the Biochemical Society.

Hidden chromosomal abnormalities in pleuropulmonary blastomas identified by multiplex FISH

International Nuclear Information System (INIS)

Quilichini, Benoit; Andre, Nicolas; Bouvier, Corinne; Chrestian, Marie-Anne; Rome, Angelique; Intagliata, Dominique; Coze, Carole; Lena, Gabriel; Zattara, Helene

2006-01-01

Pleuropulmonary blastoma (PPB) is a rare childhood dysontogenetic intrathoracic neoplasm associated with an unfavourable clinical behaviour. We report pathological and cytogenetic findings in two cases of PPB at initial diagnosis and recurrence. Both tumors were classified as type III pneumoblastoma and histological findings were similar at diagnosis and relapse. In both cases, conventional cytogenetic techniques revealed complex numerical and structural chromosomal abnormalities. Molecular cytogenetic analysis (interphase/metaphase FISH and multicolor FISH) identified accurately chromosomal aberrations. In one case, TP53 gene deletion was detected on metaphase FISH. To date, only few cytogenetic data have been published about PPB. The PPB genetic profile remains to be established and compared to others embryonal neoplasia. Our cytogenetic data are discussed reviewing cytogenetics PPBs published cases, illustrating the contribution of multicolor FISH in order to identify pathogenetically important recurrent aberrations in PPB

International bulletin on atomic and molecular data for fusion. No. 49

International Nuclear Information System (INIS)

Botero, J.

1995-06-01

This issue of the bulletin provides atomic and molecular data references relevant to fusion research and technology. In part 1 the indexation of the papers is provided separately for (i) structure and spectra, (ii) atomic and molecular collisions, and (iii) surface interactions. Part 2 contains the bibliographic data for the above-listed topics and brief bibliographic lists for the following topics: (a) fusion research of general interest, (b) high energy laser- and beam-matter interaction, (c) bibliographic and numerical data collections, and (d) interaction of atomic particles with fields. Moreover, the creation of the Atomic and Molecular Data Information System (AMDIS) is announced by the IAEA. AMDIS contains three main parts: the Atomic and Molecular Bibliographic Data System (AMBDAS), the numerical database of recommended and evaluated atomic, molecular and plasma-surface interaction data ALADDIN and an electronic bulletin board with information regarding data needs, meetings and programs of the IAEA Atomic and Molecular Data Unit. AMDIS may be reached via INTERNET. For information on how to access AMDIS, an electronic mail inquiry can be sent (address: ''pms'' followed by the usual ''at'' symbol followed by ''ripcrs01.iaea.or.at'')

Modeling of ultrafast THz interactions in molecular crystals

DEFF Research Database (Denmark)

Pedersen, Pernille Klarskov; Clark, Stewart J.; Jepsen, Peter Uhd

2014-01-01

In this paper we present a numerical study of terahertz pulses interacting with crystals of cesium iodide. We model the molecular dynamics of the cesium iodide crystals with the Density Functional Theory software CASTEP, where ultrafast terahertz pulses are implemented to the CASTEP software...... to interact with molecular crystals. We investigate the molecular dynamics of cesium iodide crystals when interacting with realistic terahertz pulses of field strengths from 0 to 50 MV/cm. We find nonlinearities in the response of the CsI crystals at field strengths higher than 10 MV/cm....

Electron Interference in Molecular Circular Polarization Attosecond XUV Photoionization

Directory of Open Access Journals (Sweden)

Kai-Jun Yuan

2015-01-01

Full Text Available Two-center electron interference in molecular attosecond photoionization processes is investigated from numerical solutions of time-dependent Schrödinger equations. Both symmetric H\\(_2^+\\ and nonsymmetric HHe\\(^{2+}\\ one electron diatomic systems are ionized by intense attosecond circularly polarized XUV laser pulses. Photoionization of these molecular ions shows signature of interference with double peaks (minima in molecular attosecond photoelectron energy spectra (MAPES at critical angles \\(\\vartheta_c\\ between the molecular \\(\\textbf{R}\\ axis and the photoelectron momentum \\(\\textbf{p}\\. The interferences are shown to be a function of the symmetry of electronic states and the interference patterns are sensitive to the molecular orientation and pulse polarization. Such sensitivity offers possibility for imaging of molecular structure and orbitals.

Potential control of Aedes aegypti (Diptera: Culicidae) with Piper aduncum L. (Piperaceae) extracts demonstrated by chromosomal biomarkers and toxic effects on interphase nuclei.

Science.gov (United States)

Rafael, M S; Hereira-Rojas, W J; Roper, J J; Nunomura, S M; Tadei, W P

2008-01-01

Dillapiol, a phenylpropanoid isolate from essential oils of leaves of Piper aduncum (Piperaceae), has insecticidal, fungicidal and antimicrobial activities. The insecticidal activity of dillapiol was tested in vivo on the larvae and pupae of Aedes aegypti, the mosquito vector of dengue. Specifically, the effect of dillapiol on the formation of micronuclei and chromosome aberrations was analyzed. Dillapiol treatments comprised two concentrations of 200 and 400 micro dissolved in well water, and a pure well water control used to rear four generations of mosquitoes. Micronuclei occurred in mitotic diploid and tetraploid chromosomes of larvae; nuclear abnormalities also occurred in interphase, metaphase, telophase, and single nucleus cells of pupae. Mortality, oviposition, chromosome breakage, and anaphase bridges were significantly greater in the extract treatments than in controls. The genotoxic effects of dillapiol described here suggest that this natural product may be a useful alternative for the control of A. aegypti.

Two-dimensional dynamics of a free molecular chain with a secondary structure

DEFF Research Database (Denmark)

Zolotaryuk, Alexander; Christiansen, Peter Leth; Savin, A.V.

1996-01-01

A simple two-dimensional (2D) model of an isolated (free) molecular chain with primary and secondary structures has been suggested and investigated both analytically and numerically. This model can be considered as the simplest generalization of the well-known Fermi-Pasta-Ulam model of an anharmo......A simple two-dimensional (2D) model of an isolated (free) molecular chain with primary and secondary structures has been suggested and investigated both analytically and numerically. This model can be considered as the simplest generalization of the well-known Fermi-Pasta-Ulam model...

Molecular dynamics for reactions of heterogeneous catalysis

NARCIS (Netherlands)

Jansen, A.P.J.; Brongersma, H.H.; Santen, van R.A.

1991-01-01

An overview is given of Molecular Dynamics, and numerical integration techniques, system initialization, boundary conditions, force representation, statistics, system size, and simulations duration are discussed. Examples from surface science are used to illustrate the pros and cons of the method.

In situ electrochemical-mass spectroscopic investigation of solid electrolyte interphase formation on the surface of a carbon electrode

International Nuclear Information System (INIS)

Gourdin, Gerald; Zheng, Dong; Smith, Patricia H.; Qu, Deyang

2013-01-01

The energy density of an electrochemical capacitor can be significantly improved by utilizing a lithiated negative electrode and a high surface area positive electrode. During lithiation of the negative carbon electrode, the electrolyte reacts with the electrode surface and undergoes decomposition to form a solid electrolyte interphase (SEI) layer that passivates the surface of the carbon electrode from further reactions between Li and the electrolyte. The reduction reactions that the solvent undergoes also form insoluble and gaseous by-products. In this work, those gaseous by-products generated by reductive decomposition of a carbonate-based electrolyte, 1.2 M LiPF 6 in EC/PC/DEC (3:1:4), were analyzed at different stages during the lithiation process of an amorphous carbon electrode. The stages in the generation of gaseous by-products were determined to come as a result of two, 1-electron reduction steps of the cyclic carbonate components of the electrolyte. Electrochemical impedance spectroscopy was also used to investigate the two distinct electrochemical processes and the development of the two phases of the SEI structure. This is the first time that the state of an electrochemical cell during the formation of the SEI layer has been systematically correlated with theoretical reaction mechanisms through the use of in situ electrochemical-MS and impedance spectroscopy analyses

Analysis of Time Reversible Born-Oppenheimer Molecular Dynamics

Directory of Open Access Journals (Sweden)

Lin Lin

2013-12-01

Full Text Available We analyze the time reversible Born-Oppenheimer molecular dynamics (TRBOMD scheme, which preserves the time reversibility of the Born-Oppenheimer molecular dynamics even with non-convergent self-consistent field iteration. In the linear response regime, we derive the stability condition, as well as the accuracy of TRBOMD for computing physical properties, such as the phonon frequency obtained from the molecular dynamics simulation. We connect and compare TRBOMD with Car-Parrinello molecular dynamics in terms of accuracy and stability. We further discuss the accuracy of TRBOMD beyond the linear response regime for non-equilibrium dynamics of nuclei. Our results are demonstrated through numerical experiments using a simplified one-dimensional model for Kohn-Sham density functional theory.

Numerical calculation of the cross section by the solution of the wave equation

International Nuclear Information System (INIS)

Drewko, J.

1982-01-01

A numerical method of solving of the wave equation is described for chosen vibrational eigenfunctions. A prepared program calculates the total cross sections for the resonant vibrational excitation for diatomic molecules on the basis of introduced molecular data. (author)

Simulation of aerosol flow interaction with a solid body on molecular level

Science.gov (United States)

Amelyushkin, Ivan A.; Stasenko, Albert L.

2018-05-01

Physico-mathematical models and numerical algorithm of two-phase flow interaction with a solid body are developed. Results of droplet motion and its impingement upon a rough surface in real gas boundary layer simulation on the molecular level obtained via molecular dynamics technique are presented.

Numerical investigation of elastic mechanical properties of graphene structures

International Nuclear Information System (INIS)

Georgantzinos, S.K.; Giannopoulos, G.I.; Anifantis, N.K.

2010-01-01

The computation of the elastic mechanical properties of graphene sheets, nanoribbons and graphite flakes using spring based finite element models is the aim of this paper. Interatomic bonded interactions as well as van der Waals forces between carbon atoms are simulated via the use of appropriate spring elements expressing corresponding potential energies provided by molecular theory. Each layer is idealized as a spring-like structure with carbon atoms represented by nodes while interatomic forces are simulated by translational and torsional springs with linear behavior. The non-bonded van der Waals interactions among atoms which are responsible for keeping the graphene layers together are simulated with the Lennard-Jones potential using appropriate spring elements. Numerical results concerning the Young's modulus, shear modulus and Poisson's ratio for graphene structures are derived in terms of their chilarity, width, length and number of layers. The numerical results from finite element simulations show good agreement with existing numerical values in the open literature.

Molecular analysis of the oral microbiota of dental diseases

OpenAIRE

Kanasi, Eleni

2008-01-01

Traditionally, bacterial culture has been used for bacterial detection, allowing study of living microorganisms. Molecular methods are rapid and allow simultaneous identification of numerous species and uncultivated phylotypes. The objective of this doctoral thesis was to investigate the role of the oral microbiota, including poorly characterized and uncultivated bacteria, in dental caries and periodontitis, by comprehensive molecular, clinical, and statistical methods. The microbiota of 275 ...

Ultrafast molecular imaging by laser-induced electron diffraction

International Nuclear Information System (INIS)

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

2011-01-01

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

Comportamiento mecánico de fibras henequén cubano e interfase con polímeros termoplásticos del tipo poliolefina//Mechanical behavior of Cuban henequen fibers and interphase with thermoplastic polymers of the polyolefin family

Directory of Open Access Journals (Sweden)

Daniel Díaz-Batista

2015-09-01

Full Text Available El aprovechamiento de las fibras lignocelulósicas de agave fourcroydes o henequén, cultivado en las condiciones de Cuba,  para el diseño de un material compuesto con matriz de termoplástico, demandó conocer su comportamiento mecánico y el de la interfase con los polímeros propuestos como matriz. Se ensayaron fibras de la región de Limonar provincia de Matanzas, encontrándose valores de resistencia típicos de 500 MPa, mostrándose además estadísticas de otros parámetros como el área de la fibra y la relación perímetro-área. La interacción con polietileno de baja densidad dio como resultado un valor de resistencia al corte interfacial de 5,6 MPa, en cambio utilizando el copolímero de etileno 1-hexeno se alcanzó 8,4 MPa. Para estas condiciones se obtuvo longitudes críticas de 8,1 milímetros y menores. Se presentó una forma de preparación de las muestras para el ensayo de desprendimiento a tracción y un diseño de dispositivo para llevar a cabo esta prueba. Palabras clave: henequén, polímero termoplástico, fibra lignocelulósica, interfase, material compuesto______________________________________________________________________________AbstractIncorporating fibers from agave fourcroydes, also named henequen, grown in Cuban farm conditions, into thermoplastic-matrix compositedesign took evaluating mechanical behavior of both the fiber and interphase with polymeric matrix candidates. Fibers from Limonar area in the province of Matanzas were tested, finding 500 MPa as typical tensile strength value. Statistical of fiber cross sectional area and perimeter to cross sectional area ratio is also showed. Fiber interaction with low density polyethylene yielded an interphase shear strength equal to 5.6 MPa but increased to 8.4 interacting with ethylene 1-hexene copolymer. For these experimental conditions, critical lengths of 8.1 millimeters and shorter were obtained. Are also presented both, an alternative to prepare pull-out test

Dissecting the nanoscale distributions and functions of microtubule-end-binding proteins EB1 and ch-TOG in interphase HeLa cells.

Directory of Open Access Journals (Sweden)

Satoko Nakamura

Full Text Available Recently, the EB1 and XMAP215/TOG families of microtubule binding proteins have been demonstrated to bind autonomously to the growing plus ends of microtubules and regulate their behaviour in in vitro systems. However, their functional redundancy or difference in cells remains obscure. Here, we compared the nanoscale distributions of EB1 and ch-TOG along microtubules using high-resolution microscopy techniques, and also their roles in microtubule organisation in interphase HeLa cells. The ch-TOG accumulation sites protruded ∼100 nm from the EB1 comets. Overexpression experiments showed that ch-TOG and EB1 did not interfere with each other's localisation, confirming that they recognise distinct regions at the ends of microtubules. While both EB1 and ch-TOG showed similar effects on microtubule plus end dynamics and additively increased microtubule dynamicity, only EB1 exhibited microtubule-cell cortex attachment activity. These observations indicate that EB1 and ch-TOG regulate microtubule organisation differently via distinct regions in the plus ends of microtubules.

Active Mechanism of the Interphase Film-Forming Process for an Electrolyte Based on a Sulfolane Solvent and a Chelato-Borate Complexe.

Science.gov (United States)

Li, Chunlei; Wang, Peng; Li, Shiyou; Zhao, Dongni; Zhao, Qiuping; Liu, Haining; Cui, Xiao-Ling

2018-06-14

Electrolytes based on sulfolane (SL) solvents and lithium bis(oxalato)borate (LiBOB) chelato-borate complexes have been reported many times for use in advanced lithium-ion batteries due to their many advantages. This study aims to clarify the active mechanism of the interphase film-forming process to optimize the properties of these batteries by experimental analysis and theoretical calculations. The results indicate that the self-repairing film-forming process during the first cycle is divided into three stages: the initial film formation with an electric field force of ~1.80 V, the further growth of the preformation solid electrolyte interface (SEI) film at ~1.73 V, and the final formation of a complete SEI film at a potential below 0.7 V. Additionally, we can deduce that the decomposition of LiBOB and SL occurs throughout nearly the entire process of the formation of the SEI film. The decomposition product of BOB- anions tends to form films with an irregular structure, while the decomposition product of SL is in favor of the formation of a uniform SEI film.

Direct Regulation of tRNA and 5S rRNA Gene Transcription by Polo-like Kinase 1

NARCIS (Netherlands)

Fairley, Jennifer A.; Mitchell, Louise E.; Berg, Tracy; Kenneth, Niall S.; von Schubert, Conrad; Sillje, Herman H. W.; Medema, Rene H.; Nigg, Erich A.; White, Robert J.

2012-01-01

Polo-like kinase Plk1 controls numerous aspects of cell-cycle progression. We show that it associates with tRNA and 5S rRNA genes and regulates their transcription by RNA polymerase Ill (pol Ill) through direct binding and phosphorylation of transcription factor Brit During interphase, Plk1 promotes

On the numerical solution of coupled eigenvalue differential equations arising in molecular spectroscopy

International Nuclear Information System (INIS)

Friedman, R.S.; Jamieson, M.J.; Preston, S.C.

1990-01-01

A method for solving coupled eigenvalue differential equations is given and its relation to an existing technique is shown. Use of the Gram-Schmidt process to overcome the severe instabilities arising in molecular problems is described in detail. (orig.)

Molecular Mechanisms of Neuroplasticity: An Expanding Universe.

Science.gov (United States)

Gulyaeva, N V

2017-03-01

Biochemical processes in synapses and other neuronal compartments underlie neuroplasticity (functional and structural alterations in the brain enabling adaptation to the environment, learning, memory, as well as rehabilitation after brain injury). This basic molecular level of brain plasticity covers numerous specific proteins (enzymes, receptors, structural proteins, etc.) participating in many coordinated and interacting signal and metabolic processes, their modulation forming a molecular basis for brain plasticity. The articles in this issue are focused on different "hot points" in the research area of biochemical mechanisms supporting neuroplasticity.

Prediction of Sliding Friction Coefficient Based on a Novel Hybrid Molecular-Mechanical Model.

Science.gov (United States)

Zhang, Xiaogang; Zhang, Yali; Wang, Jianmei; Sheng, Chenxing; Li, Zhixiong

2018-08-01

Sliding friction is a complex phenomenon which arises from the mechanical and molecular interactions of asperities when examined in a microscale. To reveal and further understand the effects of micro scaled mechanical and molecular components of friction coefficient on overall frictional behavior, a hybrid molecular-mechanical model is developed to investigate the effects of main factors, including different loads and surface roughness values, on the sliding friction coefficient in a boundary lubrication condition. Numerical modelling was conducted using a deterministic contact model and based on the molecular-mechanical theory of friction. In the contact model, with given external loads and surface topographies, the pressure distribution, real contact area, and elastic/plastic deformation of each single asperity contact were calculated. Then asperity friction coefficient was predicted by the sum of mechanical and molecular components of friction coefficient. The mechanical component was mainly determined by the contact width and elastic/plastic deformation, and the molecular component was estimated as a function of the contact area and interfacial shear stress. Numerical results were compared with experimental results and a good agreement was obtained. The model was then used to predict friction coefficients in different operating and surface conditions. Numerical results explain why applied load has a minimum effect on the friction coefficients. They also provide insight into the effect of surface roughness on the mechanical and molecular components of friction coefficients. It is revealed that the mechanical component dominates the friction coefficient when the surface roughness is large (Rq > 0.2 μm), while the friction coefficient is mainly determined by the molecular component when the surface is relatively smooth (Rq < 0.2 μm). Furthermore, optimal roughness values for minimizing the friction coefficient are recommended.

On the Material Characterisation of Wind Turbine Blade Coatings: The Effect of Interphase Coating–Laminate Adhesion on Rain Erosion Performance

Directory of Open Access Journals (Sweden)

Enrique Cortés

2017-09-01

Full Text Available Rain erosion damage, caused by repeated droplet impact on wind turbine blades, is a major cause for concern, even more so at offshore locations with larger blades and higher tip speeds. Due to the negative economic influence of blade erosion, all wind turbine Original Equipment Manufacturers (OEMs are actively seeking solutions. In most cases, since the surface coating plays a decisive role in the blade manufacture and overall performance, it has been identified as an area where a solution may be obtained. In this research, two main coating technologies have been considered: In-mould coatings (Gel coating applied during moulding on the entire blade surface and the post-mould coatings specifically developed for Leading Edge Protection (LEP. The coating adhesion and erosion is affected by the shock waves created by the collapsing water droplets on impact. The stress waves are reflected and transmitted to the laminate substrate, so microstructural discontinuities in coating layers and interfaces play a key role on its degradation and may accelerate erosion by delamination. Analytical and numerical models are commonly used to relate lifetime prediction and to identify suitable coating and composite substrate combinations based on their potential stress reduction on the interface. Nevertheless, in order to use them, it is necessary to measure the contact adhesion resistance of the multi-layered system interfaces. The rain erosion performance is assessed using an accelerated testing technique, whereby the test material is repeatedly impacted at high speed with water droplets in a Whirling Arm Rain Erosion Rig (WARER. The materials, specifically the coating–laminate interphase region and acoustic properties, are further characterised by several laboratory tests, including Differential Scanning Calorimetry (DSC, pull-off testing, peeling–adhesion testing and nanoindentation testing. This body of work includes a number of case studies. The first case

On the Material Characterisation of Wind Turbine Blade Coatings: The Effect of Interphase Coating–Laminate Adhesion on Rain Erosion Performance

Science.gov (United States)

Cortés, Enrique; Sánchez, Fernando; Madramany, Borja

2017-01-01

Rain erosion damage, caused by repeated droplet impact on wind turbine blades, is a major cause for concern, even more so at offshore locations with larger blades and higher tip speeds. Due to the negative economic influence of blade erosion, all wind turbine Original Equipment Manufacturers (OEMs) are actively seeking solutions. In most cases, since the surface coating plays a decisive role in the blade manufacture and overall performance, it has been identified as an area where a solution may be obtained. In this research, two main coating technologies have been considered: In-mould coatings (Gel coating) applied during moulding on the entire blade surface and the post-mould coatings specifically developed for Leading Edge Protection (LEP). The coating adhesion and erosion is affected by the shock waves created by the collapsing water droplets on impact. The stress waves are reflected and transmitted to the laminate substrate, so microstructural discontinuities in coating layers and interfaces play a key role on its degradation and may accelerate erosion by delamination. Analytical and numerical models are commonly used to relate lifetime prediction and to identify suitable coating and composite substrate combinations based on their potential stress reduction on the interface. Nevertheless, in order to use them, it is necessary to measure the contact adhesion resistance of the multi-layered system interfaces. The rain erosion performance is assessed using an accelerated testing technique, whereby the test material is repeatedly impacted at high speed with water droplets in a Whirling Arm Rain Erosion Rig (WARER). The materials, specifically the coating–laminate interphase region and acoustic properties, are further characterised by several laboratory tests, including Differential Scanning Calorimetry (DSC), pull-off testing, peeling–adhesion testing and nanoindentation testing. This body of work includes a number of case studies. The first case study compares

On the Material Characterisation of Wind Turbine Blade Coatings: The Effect of Interphase Coating-Laminate Adhesion on Rain Erosion Performance.

Science.gov (United States)

Cortés, Enrique; Sánchez, Fernando; O'Carroll, Anthony; Madramany, Borja; Hardiman, Mark; Young, Trevor M

2017-09-28

Rain erosion damage, caused by repeated droplet impact on wind turbine blades, is a major cause for concern, even more so at offshore locations with larger blades and higher tip speeds. Due to the negative economic influence of blade erosion, all wind turbine Original Equipment Manufacturers (OEMs) are actively seeking solutions. In most cases, since the surface coating plays a decisive role in the blade manufacture and overall performance, it has been identified as an area where a solution may be obtained. In this research, two main coating technologies have been considered: In-mould coatings (Gel coating) applied during moulding on the entire blade surface and the post-mould coatings specifically developed for Leading Edge Protection (LEP). The coating adhesion and erosion is affected by the shock waves created by the collapsing water droplets on impact. The stress waves are reflected and transmitted to the laminate substrate, so microstructural discontinuities in coating layers and interfaces play a key role on its degradation and may accelerate erosion by delamination. Analytical and numerical models are commonly used to relate lifetime prediction and to identify suitable coating and composite substrate combinations based on their potential stress reduction on the interface. Nevertheless, in order to use them, it is necessary to measure the contact adhesion resistance of the multi-layered system interfaces. The rain erosion performance is assessed using an accelerated testing technique, whereby the test material is repeatedly impacted at high speed with water droplets in a Whirling Arm Rain Erosion Rig (WARER). The materials, specifically the coating-laminate interphase region and acoustic properties, are further characterised by several laboratory tests, including Differential Scanning Calorimetry (DSC), pull-off testing, peeling-adhesion testing and nanoindentation testing. This body of work includes a number of case studies. The first case study compares two

Note: Local thermal conductivities from boundary driven non-equilibrium molecular dynamics simulations

International Nuclear Information System (INIS)

Bresme, F.; Armstrong, J.

2014-01-01

We report non-equilibrium molecular dynamics simulations of heat transport in models of molecular fluids. We show that the “local” thermal conductivities obtained from non-equilibrium molecular dynamics simulations agree within numerical accuracy with equilibrium Green-Kubo computations. Our results support the local equilibrium hypothesis for transport properties. We show how to use the local dependence of the thermal gradients to quantify the thermal conductivity of molecular fluids for a wide range of thermodynamic states using a single simulation

Numerical evaluation of two-center integrals over Slater type orbitals

Energy Technology Data Exchange (ETDEWEB)

Kurt, S. A., E-mail: slaykurt@gmail.com [Department of Physics, Natural Sciences Institute, Ondokuz Mayıs University, 55139, Samsun (Turkey); Yükçü, N., E-mail: nyukcu@gmail.com [Department of Energy Systems Engineering, Faculty of Technology, Adıyaman University, 02040, Adıyaman (Turkey)

2016-03-25

Slater Type Orbitals (STOs) which one of the types of exponential type orbitals (ETOs) are used usually as basis functions in the multicenter molecular integrals to better understand physical and chemical properties of matter. In this work, we develop algorithms for two-center overlap and two-center two-electron hybrid and Coulomb integrals which are calculated with help of translation method for STOs and some auxiliary functions by V. Magnasco’s group. We use Mathematica programming language to produce algorithms for these calculations. Numerical results for some quantum numbers are presented in the tables. Consequently, we compare our obtained numerical results with the other known literature results and other details of evaluation method are discussed.

Numerical evaluation of two-center integrals over Slater type orbitals

International Nuclear Information System (INIS)

Kurt, S. A.; Yükçü, N.

2016-01-01

Slater Type Orbitals (STOs) which one of the types of exponential type orbitals (ETOs) are used usually as basis functions in the multicenter molecular integrals to better understand physical and chemical properties of matter. In this work, we develop algorithms for two-center overlap and two-center two-electron hybrid and Coulomb integrals which are calculated with help of translation method for STOs and some auxiliary functions by V. Magnasco’s group. We use Mathematica programming language to produce algorithms for these calculations. Numerical results for some quantum numbers are presented in the tables. Consequently, we compare our obtained numerical results with the other known literature results and other details of evaluation method are discussed.

Numerical Analysis of Particle Interactions with Nuclei in the Framework of Quantum Molecular Dynamic Model

CERN Document Server

Amirkhanov, I V; Zemlyanaya, E V; Polanski, A; Puzynina, T P; Uzhinsky, V V

2004-01-01

Combinations of the QMD model with various models of nuclear residual de-excitation are considered. The QMD model parameters are fitted; neutron spectra in hadron-nucleus interactions are calculated. The numerical results were compared with analogous calculations by the cascade-evaporation model and with experimental data. The comparison shows that the numerical results are in agreement between each other and with the experimental data for the energies of projectile particles lower than 200-300 MeV for fast neutrons. Cross-sections of isotope yields in the neutron interactions with radioactive iodine, americium, plutonium and others isotopes have been calculated.

Crop epigenetics and the molecular hardware of genotype x environment interactions

Directory of Open Access Journals (Sweden)

Graham John King

2015-11-01

Full Text Available Crop plants encounter thermal environments which fluctuate on a diurnal and seasonal basis. Future climate resilient cultivars will need to respond to thermal profiles reflecting more variable conditions, and harness plasticity that involves regulation of epigenetic processes and complex genomic regulatory networks. Compartmentalisation within plant cells insulates the genomic central processing unit within the interphase nucleus. This review addresses the properties of the chromatin hardware in which the genome is embedded, focusing on the biophysical and thermodynamic properties of DNA, histones and nucleosomes. It explores the consequences of thermal and ionic variation on the biophysical behaviour of epigenetic marks such as DNA cytosine methylation (5mC, and histone variants such as H2A.Z, and how these contribute to maintenance of chromatin integrity in the nucleus, while enabling specific subsets of genes to be regulated. Information is drawn from theoretical molecular in vitro studies as well as model and crop plants and incorporates recent insights into the role epigenetic processes play in mediating between environmental signals and genomic regulation. A preliminary speculative framework is outlined, based on the evidence of what appears a cohesive set of interactions at molecular, biophysical and electrostatic level between the various components contributing to chromatin conformation and dynamics. It proposes that within plant nuclei, general and localised ionic homeostasis plays an important role in maintaining chromatin conformation, whilst maintaining complex genomic regulation that involve specific patterns of epigenetic marks. More generally, reversible changes in DNA methylation appear to be consistent with the ability of nuclear chromatin to manage variation in external ionic and temperature environment. Whilst tentative, this framework provides scope to develop experimental approaches to understand in greater detail the

On simulation of local fluxes in molecular junctions

Science.gov (United States)

Cabra, Gabriel; Jensen, Anders; Galperin, Michael

2018-05-01

We present a pedagogical review of the current density simulation in molecular junction models indicating its advantages and deficiencies in analysis of local junction transport characteristics. In particular, we argue that current density is a universal tool which provides more information than traditionally simulated bond currents, especially when discussing inelastic processes. However, current density simulations are sensitive to the choice of basis and electronic structure method. We note that while discussing the local current conservation in junctions, one has to account for the source term caused by the open character of the system and intra-molecular interactions. Our considerations are illustrated with numerical simulations of a benzenedithiol molecular junction.

Ultrastructural changes in nucleoli and fibrillar centers under the effect of local ultraviolet microbeam irradiation of interphase culture cells

International Nuclear Information System (INIS)

Zatsepina, O.V.; Voronkova, L.N.; Sakharov, V.N.; Chentsov, Y.S.

1989-01-01

As shown previously, ultraviolet (uv) microbeam irradiation of one of the two mature nucleoli within an interphase cell nucleus causes significant diminution and inactivation of the irradiated nucleolus and compensatory growth and activation of the nonirradiated one. In the present work we describe the results of an ultrastructural study of this phenomenon. The changes in the nucleoli were examined by means of complete series of ultrathin sections obtained from seven irradiated pig kidney cells. The compensatory hypertrophy of the nonirradiated nucleoli is shown to be accompanied by a nearly twofold increase in the number of fibrillar centers (FCs) and by a decrease in their linear dimensions compared with the control cells of the same ploidy. In the degraded nucleoli the number of FCs decreases, but their dimensions increase. Ultraviolet microbeam irradiation causes dramatic diminution of the dense fibrillar component within the irradiated nucleoli as well. The nucleolar capacity for compensatory hypertrophy indicates that in addition to active ribosomal genes, mature nucleoli also contain silent genes capable of being activated under extreme conditions to sustain the required level of rRNA synthesis. It is assumed that activation of latent ribosomal genes is accompanied by FC fragmentation without a considerable increase in their total volume per cell

Could FISH on buccal smears become a new method of screening in children suspect of HNF1B anomaly?

Science.gov (United States)

Laffargue, Fanny; Bourthoumieu, Sylvie; Bellanné-Chantelot, Christine; Guigonis, Vincent; Yardin, Catherine

2013-02-01

HNF1B gene anomalies include renal development defects associated with cysts and are well known by pediatric nephrologists that ask for molecular analysis of this gene. Two types of genomic rearrangements are reported: mutation and more frequently deletion. Using microsatellites or CGH array the size of the deletion was found to be at least of 1.2 Mb including 15 genes among which HNF1B, leading to the diagnosis of chromosomal microdeletion. Fluorescent In Situ Hybridization (FISH) is a simple routinely performed technique, considered as the referring tool to diagnose microdeletion in genetic practice. We performed interphasic FISH on buccal smears from 6 patients known to have HNF1B deletion to valid our technique and to determine the size of the 17q12 deletion. All the patients were found to present a 17q12 microdeletion. Our results showed that FISH is a rapid, reliable and specific technique to diagnose 17q12 microdeletion and might be performed as non invasive sampling procedure useful in pediatric practice. In conclusion we propose to use interphasic FISH to screen pediatric patients presenting with renal abnormalities possibly linked to HNF1B anomaly. Molecular analysis and MLPA (Multiplex Ligand Probe Analysis) could be performed in cases with normal interphasic FISH to detect a point mutation of the gene or more rarely a single exon deletion. Copyright © 2013 Elsevier Masson SAS. All rights reserved.

Artificial Solid Electrolyte Interphase-Protected LixSi Nanoparticles: An Efficient and Stable Prelithiation Reagent for Lithium-Ion Batteries.

Science.gov (United States)

Zhao, Jie; Lu, Zhenda; Wang, Haotian; Liu, Wei; Lee, Hyun-Wook; Yan, Kai; Zhuo, Denys; Lin, Dingchang; Liu, Nian; Cui, Yi

2015-07-08

Prelithiation is an important strategy to compensate for lithium loss in lithium-ion batteries, particularly during the formation of the solid electrolyte interphase (SEI) from reduced electrolytes in the first charging cycle. We recently demonstrated that LixSi nanoparticles (NPs) synthesized by thermal alloying can serve as a high-capacity prelithiation reagent, although their chemical stability in the battery processing environment remained to be improved. Here we successfully developed a surface modification method to enhance the stability of LixSi NPs by exploiting the reduction of 1-fluorodecane on the LixSi surface to form a continuous and dense coating through a reaction process similar to SEI formation. The coating, consisting of LiF and lithium alkyl carbonate with long hydrophobic carbon chains, serves as an effective passivation layer in the ambient environment. Remarkably, artificial-SEI-protected LixSi NPs show a high prelithiation capacity of 2100 mA h g(-1) with negligible capacity decay in dry air after 5 days and maintain a high capacity of 1600 mA h g(-1) in humid air (∼10% relative humidity). Silicon, tin, and graphite were successfully prelithiated with these NPs to eliminate the irreversible first-cycle capacity loss. The use of prelithiation reagents offers a new approach to realize next-generation high-energy-density lithium-ion batteries.

New Insights on the Structure of Electrochemically Deposited Lithium Metal and Its Solid Electrolyte Interphases via Cryogenic TEM

Energy Technology Data Exchange (ETDEWEB)

Wang, Xuefeng; Zhang, Minghao; Alvarado, Judith; Wang, Shen; Sina, Mahsa; Lu, Bingyu; Bouwer, James; Xu, Wu [Energy; Xiao, Jie [Energy; Zhang, Ji-Guang [Energy; Liu, Jun [Energy; Meng, Ying Shirley

2017-11-02

Lithium metal has been considered as the “holy grail” anode material for rechargeable batteries though the dendritic growth and low Coulombic efficiency (CE) have crippled its practical use for decades. Its high chemical reactivity and low stability make it difficult to explore the intrinsic chemical and physical properties of the electrochemically deposited lithium (EDLi) and its accompanied solid electrolyte interphase (SEI). To prevent the dendritic growth and enhance the electrochemical reversibility, it is crucial to understand the nano- and meso- structures of EDLi. However, Li metal is very sensitive to beam damage and has low contrast for commonly used characterization techniques such as electron microscopy. Inspired by biological imaging techniques, this work demonstrates the power of cryogenic (cryo)- electron microscopy to reveal the detailed structure of EDLi and the SEI composition at the nano scale while minimizing beam damage during imaging. Surprisingly, the results show that the nucleation dominated EDLi (five minutes at 0.5 mA cm-2) is amorphous while there is some crystalline LiF present in the SEI. The EDLi grown from various electrolytes with different additives exhibits distinctive surface properties. Consequently, these results highlight the importance of the SEI and its relationship with the CE. Our findings not only illustrate the capabilities of cryogenic microscopy for beam (thermal)-sensitive materials, but it yields crucial structural information of the EDLi evolution with and without electrolyte additives.

Molecular imaging: current status and emerging strategies

International Nuclear Information System (INIS)

Pysz, M.A.; Gambhir, S.S.; Willmann, J.K.

2010-01-01

In vivo molecular imaging has a great potential to impact medicine by detecting diseases in early stages (screening), identifying extent of disease, selecting disease- and patient-specific treatment (personalized medicine), applying a directed or targeted therapy, and measuring molecular-specific effects of treatment. Current clinical molecular imaging approaches primarily use positron-emission tomography (PET) or single photon-emission computed tomography (SPECT)-based techniques. In ongoing preclinical research, novel molecular targets of different diseases are identified and, sophisticated and multifunctional contrast agents for imaging these molecular targets are developed along with new technologies and instrumentation for multi-modality molecular imaging. Contrast-enhanced molecular ultrasound (US) with molecularly-targeted contrast microbubbles is explored as a clinically translatable molecular imaging strategy for screening, diagnosing, and monitoring diseases at the molecular level. Optical imaging with fluorescent molecular probes and US imaging with molecularly-targeted microbubbles are attractive strategies as they provide real-time imaging, are relatively inexpensive, produce images with high spatial resolution, and do not involve exposure to ionizing irradiation. Raman spectroscopy/microscopy has emerged as a molecular optical imaging strategy for ultrasensitive detection of multiple biomolecules/biochemicals with both in vivo and ex vivo versatility. Photoacoustic imaging is a hybrid of optical and US techniques involving optically-excitable molecularly-targeted contrast agents and quantitative detection of resulting oscillatory contrast agent movement with US. Current preclinical findings and advances in instrumentation, such as endoscopes and microcatheters, suggest that these molecular imaging methods have numerous potential clinical applications and will be translated into clinical use in the near future.

International bulletin on atomic and molecular data for fusion. No.2

International Nuclear Information System (INIS)

Beaty, E.C.; Katsonis, K.

1977-10-01

This bulletin deals with atomic and molecular data for fusion (spectroscopic data, atomic and molecular collisions, surface effects, ...). Particular emphasis is given to data applicable to Tokamak devices. A bibliography for the most recent data presented in the document is provided. A description of work in progress and ''Data Requests'' in the fusion field are also mentioned. Numerical data on light ion sputtering yields of first wall materials, electron capture and impact ionization for iron ions colliding with molecular hydrogen and charge exchange between multicharged ions and helium, argon, and, atomic or molecular hydrogen are given

An approach to first principles electronic structure calculation by symbolic-numeric computation

Directory of Open Access Journals (Sweden)

Akihito Kikuchi

2013-04-01

Full Text Available There is a wide variety of electronic structure calculation cooperating with symbolic computation. The main purpose of the latter is to play an auxiliary role (but not without importance to the former. In the field of quantum physics [1-9], researchers sometimes have to handle complicated mathematical expressions, whose derivation seems almost beyond human power. Thus one resorts to the intensive use of computers, namely, symbolic computation [10-16]. Examples of this can be seen in various topics: atomic energy levels, molecular dynamics, molecular energy and spectra, collision and scattering, lattice spin models and so on [16]. How to obtain molecular integrals analytically or how to manipulate complex formulas in many body interactions, is one such problem. In the former, when one uses special atomic basis for a specific purpose, to express the integrals by the combination of already known analytic functions, may sometimes be very difficult. In the latter, one must rearrange a number of creation and annihilation operators in a suitable order and calculate the analytical expectation value. It is usual that a quantitative and massive computation follows a symbolic one; for the convenience of the numerical computation, it is necessary to reduce a complicated analytic expression into a tractable and computable form. This is the main motive for the introduction of the symbolic computation as a forerunner of the numerical one and their collaboration has won considerable successes. The present work should be classified as one such trial. Meanwhile, the use of symbolic computation in the present work is not limited to indirect and auxiliary part to the numerical computation. The present work can be applicable to a direct and quantitative estimation of the electronic structure, skipping conventional computational methods.

Dynamical quenching of tunneling in molecular magnets

International Nuclear Information System (INIS)

José Santander, María; Nunez, Alvaro S.; Roldán-Molina, A.; Troncoso, Roberto E.

2015-01-01

It is shown that a single molecular magnet placed in a rapidly oscillating magnetic field displays the phenomenon of quenching of tunneling processes. The results open a way to manipulate the quantum states of molecular magnets by means of radiation in the terahertz range. Our analysis separates the time evolution into slow and fast components thereby obtaining an effective theory for the slow dynamics. This effective theory presents quenching of the tunnel effect, in particular, stands out its difference with the so-called coherent destruction of tunneling. We support our prediction with numerical evidence based on an exact solution of Schrödinger's equation. - Highlights: • Single molecular magnets under rapidly oscillating magnetic fields is studied. • It is shown that this system displays the quenching of tunneling processes. • Our findings provide a control of quantum molecular magnets via terahertz radiation

Dynamical quenching of tunneling in molecular magnets

Energy Technology Data Exchange (ETDEWEB)

José Santander, María, E-mail: maria.jose.noemi@gmail.com [Recursos Educativos Quántica, Santiago (Chile); Departamento de Física, Universidad de Santiago de Chile and CEDENNA, Avda. Ecuador 3493, Santiago (Chile); Nunez, Alvaro S., E-mail: alnunez@dfi.uchile.cl [Departamento de Física, Facultad de Ciencias Físicas y Matemáticas, Universidad de Chile, Casilla 487-3, Santiago (Chile); Roldán-Molina, A. [Instituto de Física, Pontificia Universidad Católica de Valparaíso, Avenida Universidad 330, Curauma, Valparaíso (Chile); Troncoso, Roberto E., E-mail: r.troncoso.c@gmail.com [Centro para el Desarrollo de la Nanociencia y la Nanotecnología, CEDENNA, Avda. Ecuador 3493, Santiago 9170124 (Chile); Departamento de Física, Universidad Técnica Federico Santa María, Avenida España 1680, Valparaíso (Chile)

2015-12-15

It is shown that a single molecular magnet placed in a rapidly oscillating magnetic field displays the phenomenon of quenching of tunneling processes. The results open a way to manipulate the quantum states of molecular magnets by means of radiation in the terahertz range. Our analysis separates the time evolution into slow and fast components thereby obtaining an effective theory for the slow dynamics. This effective theory presents quenching of the tunnel effect, in particular, stands out its difference with the so-called coherent destruction of tunneling. We support our prediction with numerical evidence based on an exact solution of Schrödinger's equation. - Highlights: • Single molecular magnets under rapidly oscillating magnetic fields is studied. • It is shown that this system displays the quenching of tunneling processes. • Our findings provide a control of quantum molecular magnets via terahertz radiation.

Molecular Contamination Investigation Facility (MCIF) Capabilities

Science.gov (United States)

Soules, David M.

2013-01-01

This facility was used to guide the development of ASTM E 1559 center dot Multiple Quartz Crystal Microbalances (QCMs), large sample and spectral effects capability center dot Several instrumented, high vacuum chamber systems are used to evaluate the molecular outgassing characteristics of materials, flight components and other sensitive surfaces. Test materials for spacecraft/instrument selection center.Test flight components for acceptable molecular outgas levels center dot Determine time/temperature vacuum bake-out requirements center. Data used to set limits for use of materials and specific components center. Provide Input Data to Contamination Transport Models -Applied to numerous flight projects over the past 20 years.

Molecular evolution, intracellular organization, and the quinary structure of proteins.

OpenAIRE

McConkey, E H

1982-01-01

High-resolution two-dimensional polyacrylamide gel electrophoresis shows that at least half of 370 denatured polypeptides from hamster cells and human cells are indistinguishable in terms of isoelectric points and molecular weights. Molecular evolution may have been more conservative for this set of proteins than sequence studies on soluble proteins have implied. This may be a consequence of complexities of intracellular organization and the numerous macromolecular interactions in which most ...

Numerical Simulations of Turbulent Molecular Clouds Regulated by Radiation Feedback Forces. II. Radiation-Gas Interactions and Outflows

Science.gov (United States)

Raskutti, Sudhir; Ostriker, Eve C.; Skinner, M. Aaron

2017-12-01

Momentum deposition by radiation pressure from young, massive stars may help to destroy molecular clouds and unbind stellar clusters by driving large-scale outflows. We extend our previous numerical radiation hydrodynamic study of turbulent star-forming clouds to analyze the detailed interaction between non-ionizing UV radiation and the cloud material. Our simulations trace the evolution of gas and star particles through self-gravitating collapse, star formation, and cloud destruction via radiation-driven outflows. These models are idealized in that we include only radiation feedback and adopt an isothermal equation of state. Turbulence creates a structure of dense filaments and large holes through which radiation escapes, such that only ˜50% of the radiation is (cumulatively) absorbed by the end of star formation. The surface density distribution of gas by mass as seen by the central cluster is roughly lognormal with {σ }{ln{{Σ }}}=1.3{--}1.7, similar to the externally projected surface density distribution. This allows low surface density regions to be driven outwards to nearly 10 times their initial escape speed {v}{esc}. Although the velocity distribution of outflows is broadened by the lognormal surface density distribution, the overall efficiency of momentum injection to the gas cloud is reduced because much of the radiation escapes. The mean outflow velocity is approximately twice the escape speed from the initial cloud radius. Our results are also informative for understanding galactic-scale wind driving by radiation, in particular, the relationship between velocity and surface density for individual outflow structures and the resulting velocity and mass distributions arising from turbulent sources.

Molecular computing towards a novel computing architecture for complex problem solving

CERN Document Server

Chang, Weng-Long

2014-01-01

This textbook introduces a concise approach to the design of molecular algorithms for students or researchers who are interested in dealing with complex problems. Through numerous examples and exercises, you will understand the main difference of molecular circuits and traditional digital circuits to manipulate the same problem and you will also learn how to design a molecular algorithm of solving any a problem from start to finish. The book starts with an introduction to computational aspects of digital computers and molecular computing, data representation of molecular computing, molecular operations of molecular computing and number representation of molecular computing, and provides many molecular algorithm to construct the parity generator and the parity checker of error-detection codes on digital communication, to encode integers of different formats, single precision and double precision of floating-point numbers, to implement addition and subtraction of unsigned integers, to construct logic operations...

Ionization of molecular hydrogen in ultrashort intense laser pulses

Energy Technology Data Exchange (ETDEWEB)

Vanne, Yulian V.

2010-03-18

A novel ab initio numerical approach is developed and applied that solves the time-dependent Schroedinger equation describing two-electron diatomic molecules (e.g. molecular hydrogen) exposed to an intense ultrashort laser pulse. The method is based on the fixed-nuclei and the non-relativistic dipole approximations and aims to accurately describe both correlated electrons in full dimensionality. The method is applicable for a wide range of the laser pulse parameters and is able to describe both few-photon and many-photon single ionization processes, also in a non-perturbative regime. A key advantage of the method is its ability to treat the strong-field response of the molecules with arbitrary orientation of the molecular axis with respect to the linear-polarized laser field. Thus, this work reports on the first successful orientation-dependent analysis of the multiphoton ionization of H{sub 2} performed by means of a full-dimensional numerical treatment. Besides the investigation of few-photon regime, an extensive numerical study of the ionization by ultrashort frequency-doubled Ti:sapphire laser pulses (400 nm) is presented. Performing a series of calculations for different internuclear separations, the total ionization yields of H{sub 2} and D{sub 2} in their ground vibrational states are obtained for both parallel and perpendicular orientations. A series of calculations for 800 nm laser pulses are used to test a popular simple interference model. Besides the discussion of the ab initio numerical method, this work considers different aspects related to the application of the strong-field approximation (SFA) for investigation of a strong-field response of an atomic and molecular system. Thus, a deep analysis of the gauge problem of SFA is performed and the quasistatic limit of the velocity-gauge SFA ionization rates is derived. The applications of the length-gauge SFA are examined and a recently proposed generalized Keldysh theory is criticized. (orig.)

Ionization of molecular hydrogen in ultrashort intense laser pulses

International Nuclear Information System (INIS)

Vanne, Yulian V.

2010-01-01

A novel ab initio numerical approach is developed and applied that solves the time-dependent Schroedinger equation describing two-electron diatomic molecules (e.g. molecular hydrogen) exposed to an intense ultrashort laser pulse. The method is based on the fixed-nuclei and the non-relativistic dipole approximations and aims to accurately describe both correlated electrons in full dimensionality. The method is applicable for a wide range of the laser pulse parameters and is able to describe both few-photon and many-photon single ionization processes, also in a non-perturbative regime. A key advantage of the method is its ability to treat the strong-field response of the molecules with arbitrary orientation of the molecular axis with respect to the linear-polarized laser field. Thus, this work reports on the first successful orientation-dependent analysis of the multiphoton ionization of H 2 performed by means of a full-dimensional numerical treatment. Besides the investigation of few-photon regime, an extensive numerical study of the ionization by ultrashort frequency-doubled Ti:sapphire laser pulses (400 nm) is presented. Performing a series of calculations for different internuclear separations, the total ionization yields of H 2 and D 2 in their ground vibrational states are obtained for both parallel and perpendicular orientations. A series of calculations for 800 nm laser pulses are used to test a popular simple interference model. Besides the discussion of the ab initio numerical method, this work considers different aspects related to the application of the strong-field approximation (SFA) for investigation of a strong-field response of an atomic and molecular system. Thus, a deep analysis of the gauge problem of SFA is performed and the quasistatic limit of the velocity-gauge SFA ionization rates is derived. The applications of the length-gauge SFA are examined and a recently proposed generalized Keldysh theory is criticized. (orig.)

Interaction between molecular complexes in dispersive media

International Nuclear Information System (INIS)

Banagas, E.A.; Manykin, E.A.

1987-01-01

The interaction between molecular complexes in different dispersive media with local and nonlocal screening is investigated theoretically. On the basis of results of numerical analysis on a computer, the dependence of the coupled-system spectrum and the interaction energy of the polarized modes on the characteristic parameters of the dispersive media is considered

Numerical relativity

International Nuclear Information System (INIS)

Piran, T.

1982-01-01

There are many recent developments in numerical relativity, but there remain important unsolved theoretical and practical problems. The author reviews existing numerical approaches to solution of the exact Einstein equations. A framework for classification and comparison of different numerical schemes is presented. Recent numerical codes are compared using this framework. The discussion focuses on new developments and on currently open questions, excluding a review of numerical techniques. (Auth.)

Molecular detection of Phytophthora ramorum by real-time PCR using Taqman, SYBR Green and molecular beacons with three genes

Science.gov (United States)

G.J. Bilodeau; C.A. Lévesque; A.W.A.M. De Cock; C. Duchaine; G. Kristjansson; R.C. Hamelin

2006-01-01

Sudden oak death, caused by Phytophthora ramorum, is a severe disease that can affect numerous species of trees and shrubs. This pathogen has been spread via nursery stock, and quarantine measures are currently in place to prevent further spread. Molecular assays have been developed to rapidly detect and identify P. ramorum, but...

Numerical research of reburning-process of burning of coal-dust torch

Science.gov (United States)

Trinchenko, Alexey; Paramonov, Aleksandr; Kadyrov, Marsel; Koryabkin, Aleksey

2017-10-01

This work is dedicated to numerical research of ecological indicators of technological method of decrease in emissions of nitrogen oxides at combustion of solid fuel in coal-dust torch to improve the energy efficiency of steam boilers. The technology of step burning with additional input in zone of the maximum concentration of pollutant of strongly crushed fuel for formation of molecular nitrogen on surface of the burning carbon particles is considered. Results of modeling and numerical researches of technology, their analysis and comparison with the experimental data of the reconstructed boiler are given. Results of work show that input of secondary fuel allows to reduce emissions of nitrogen oxides by boiler installation without prejudice to its economic indicators.

Self-organized patterns of macroscopic quantum tunneling in molecular magnets.

Science.gov (United States)

Garanin, D A; Chudnovsky, E M

2009-03-06

We study low temperature resonant spin tunneling in molecular magnets induced by a field sweep with account of dipole-dipole interactions. Numerical simulations uncovered formation of self-organized patterns of the magnetization and of the ensuing dipolar field that provide resonant conditions inside a finite volume of the crystal. This effect is robust with respect to disorder and should be relevant to the dynamics of the magnetization steps observed in molecular magnets.

Could Zb(10610) be a B*B-bar molecular state?

International Nuclear Information System (INIS)

Zhang Jianrong; Zhong Ming; Huang Mingqiu

2011-01-01

Assuming the newly observed structure Z b (10610) as a bottomonium-like molecular state B*B-bar, we calculate its mass in the framework of QCD sum rules. The numerical result is 10.54±0.22 GeV for B*B-bar, which coincide with the mass of Z b (10610). This consolidates the statement made by Belle Collaboration that the Z b (10610) resonance could be a B*B-bar molecular state.

Atomic and molecular databases in the context of virtual observatories

International Nuclear Information System (INIS)

Dubernet, Marie-Lise; Roueff, Evelyne

2006-01-01

Numerical and bibliographic Databases in Atomic and Molecular Physics are essential for both the modelling of various astrophysical media and the interpretation of astrophysical spectra provided by ground or space-based telescopes. We report here on our current project concerning the access to Atomic and Molecular Databases within the Virtual Observatories. This presentation aims at informing people about interoperability matters, in order to put together the efforts which have already started in this domain, to evaluate the needs and requirements of the targeted interrelation between atomic and molecular data bases and VO projects. Collaborations in this domain are welcome. (author)

Numerical modelling of random walk one-dimensional diffusion

International Nuclear Information System (INIS)

Vamos, C.; Suciu, N.; Peculea, M.

1996-01-01

The evolution of a particle which moves on a discrete one-dimensional lattice, according to a random walk low, approximates better the diffusion process smaller the steps of the spatial lattice and time are. For a sufficiently large assembly of particles one can assume that their relative frequency at lattice knots approximates the distribution function of the diffusion process. This assumption has been tested by simulating on computer two analytical solutions of the diffusion equation: the Brownian motion and the steady state linear distribution. To evaluate quantitatively the similarity between the numerical and analytical solutions we have used a norm given by the absolute value of the difference of the two solutions. Also, a diffusion coefficient at any lattice knots and moment of time has been calculated, by using the numerical solution both from the diffusion equation and the particle flux given by Fick's low. The difference between diffusion coefficient of analytical solution and the spatial lattice mean coefficient of numerical solution constitutes another quantitative indication of the similarity of the two solutions. The results obtained show that the approximation depends first on the number of particles at each knot of the spatial lattice. In conclusion, the random walk is a microscopic process of the molecular dynamics type which permits simulations precision of the diffusion processes with given precision. The numerical method presented in this work may be useful both in the analysis of real experiments and for theoretical studies

New Computational Model Based on Finite Element Method to Quantify Damage Evolution Due to External Sulfate Attack on Self-Compacting Concretes

KAUST Repository

Khelifa, Mohammed Rissel

2012-12-27

Abstract: This work combines experimental and numerical investigations to study the mechanical degradation of self-compacting concrete under accelerated aging conditions. Four different experimental treatments are tested among them constant immersion and immersion-drying protocols allow an efficient external sulfate attack of the material. Significant damage is observed due to interfacial ettringite. A predictive analysis is then adopted to quantify the relationship between ettringite growth and mechanical damage evolution during aging. Typical 3D microstructures representing the cement paste-aggregate structures are generated using Monte Carlo scheme. These images are converted into a finite element model to predict the mechanical performance under different criteria of damage kinetics. The effect of ettringite is then associated to the development of an interphase of lower mechanical properties. Our results show that the observed time evolution of Young\\'s modulus is best described by a linear increase of the interphase content. Our model results indicate also that the interphase regions grow at maximum stress regions rather than exclusively at interfaces. Finally, constant immersion predicts a rate of damage growth five times lower than that of immersion-drying protocol. © 2012 Computer-Aided Civil and Infrastructure Engineering.

New Computational Model Based on Finite Element Method to Quantify Damage Evolution Due to External Sulfate Attack on Self-Compacting Concretes

KAUST Repository

Khelifa, Mohammed Rissel; Guessasma, Sofiane

2012-01-01

Abstract: This work combines experimental and numerical investigations to study the mechanical degradation of self-compacting concrete under accelerated aging conditions. Four different experimental treatments are tested among them constant immersion and immersion-drying protocols allow an efficient external sulfate attack of the material. Significant damage is observed due to interfacial ettringite. A predictive analysis is then adopted to quantify the relationship between ettringite growth and mechanical damage evolution during aging. Typical 3D microstructures representing the cement paste-aggregate structures are generated using Monte Carlo scheme. These images are converted into a finite element model to predict the mechanical performance under different criteria of damage kinetics. The effect of ettringite is then associated to the development of an interphase of lower mechanical properties. Our results show that the observed time evolution of Young's modulus is best described by a linear increase of the interphase content. Our model results indicate also that the interphase regions grow at maximum stress regions rather than exclusively at interfaces. Finally, constant immersion predicts a rate of damage growth five times lower than that of immersion-drying protocol. © 2012 Computer-Aided Civil and Infrastructure Engineering.

Numerical relativity

CERN Document Server

Shibata, Masaru

2016-01-01

This book is composed of two parts: First part describes basics in numerical relativity, that is, the formulations and methods for a solution of Einstein's equation and general relativistic matter field equations. This part will be helpful for beginners of numerical relativity who would like to understand the content of numerical relativity and its background. The second part focuses on the application of numerical relativity. A wide variety of scientific numerical results are introduced focusing in particular on the merger of binary neutron stars and black holes.

Numerical analysis

CERN Document Server

Khabaza, I M

1960-01-01

Numerical Analysis is an elementary introduction to numerical analysis, its applications, limitations, and pitfalls. Methods suitable for digital computers are emphasized, but some desk computations are also described. Topics covered range from the use of digital computers in numerical work to errors in computations using desk machines, finite difference methods, and numerical solution of ordinary differential equations. This book is comprised of eight chapters and begins with an overview of the importance of digital computers in numerical analysis, followed by a discussion on errors in comput

An Antarctic hypotrichous ciliate, Parasterkiella thompsoni (Foissner) nov. gen., nov. comb., recorded in Argentinean peat-bogs: morphology, morphogenesis, and molecular phylogeny.

Science.gov (United States)

Küppers, Gabriela Cristina; Paiva, Thiago da Silva; Borges, Bárbara do Nascimento; Harada, Maria Lúcia; Garraza, Gabriela González; Mataloni, Gabriela

2011-05-01

The ciliate Parasterkiella thompsoni (Foissner, 1996) nov. gen., nov. comb. was originally described from Antarctica. In the present study, we report the morphology, morphogenesis during cell division, and molecular phylogeny inferred from the 18S-rDNA sequence of a population isolated from the Rancho Hambre peat bog, Tierra del Fuego Province (Argentina). The study is based on live and protargol-impregnated specimens. Molecular phylogeny was inferred from trees constructed by means of the maximum parsimony, neighbor joining, and Bayesian analyses. The interphase morphology matches the original description of the species. During the cell division, stomatogenesis begins with the de novo proliferation of two fields of basal bodies, each one left of the postoral ventral cirri and of transverse cirri, which later unify. Primordia IV-VI of the proter develop from disaggregation of cirrus IV/3, while primordium IV of the opisthe develops from cirrus IV/2 and primordia V and VI from cirrus V/4. Dorsal morphogenesis occurs in the Urosomoida pattern-that is, the fragmentation of kinety 3 is lacking. Three macronuclear nodules are generated before cytokinesis. Phylogenetic analyses consistently placed P. thompsoni within the stylonychines. New data on the morphogenesis of the dorsal ciliature justifies the transference of Sterkiella thompsoni to a new genus Parasterkiella. Copyright © 2011 Elsevier GmbH. All rights reserved.

Molecular Imaging Probe Development using Microfluidics

Science.gov (United States)

Liu, Kan; Wang, Ming-Wei; Lin, Wei-Yu; Phung, Duy Linh; Girgis, Mark D.; Wu, Anna M.; Tomlinson, James S.; Shen, Clifton K.-F.

2012-01-01

In this manuscript, we review the latest advancement of microfluidics in molecular imaging probe development. Due to increasing needs for medical imaging, high demand for many types of molecular imaging probes will have to be met by exploiting novel chemistry/radiochemistry and engineering technologies to improve the production and development of suitable probes. The microfluidic-based probe synthesis is currently attracting a great deal of interest because of their potential to deliver many advantages over conventional systems. Numerous chemical reactions have been successfully performed in micro-reactors and the results convincingly demonstrate with great benefits to aid synthetic procedures, such as purer products, higher yields, shorter reaction times compared to the corresponding batch/macroscale reactions, and more benign reaction conditions. Several ‘proof-of-principle’ examples of molecular imaging probe syntheses using microfluidics, along with basics of device architecture and operation, and their potential limitations are discussed here. PMID:22977436

Direct numerical solution of the Ornstein-Zernike integral equation and spatial distribution of water around hydrophobic molecules

Science.gov (United States)

Ikeguchi, Mitsunori; Doi, Junta

1995-09-01

The Ornstein-Zernike integral equation (OZ equation) has been used to evaluate the distribution function of solvents around solutes, but its numerical solution is difficult for molecules with a complicated shape. This paper proposes a numerical method to directly solve the OZ equation by introducing the 3D lattice. The method employs no approximation the reference interaction site model (RISM) equation employed. The method enables one to obtain the spatial distribution of spherical solvents around solutes with an arbitrary shape. Numerical accuracy is sufficient when the grid-spacing is less than 0.5 Å for solvent water. The spatial water distribution around a propane molecule is demonstrated as an example of a nonspherical hydrophobic molecule using iso-value surfaces. The water model proposed by Pratt and Chandler is used. The distribution agrees with the molecular dynamics simulation. The distribution increases offshore molecular concavities. The spatial distribution of water around 5α-cholest-2-ene (C27H46) is visualized using computer graphics techniques and a similar trend is observed.

What can stimulus polarity and interphase gap tell us about auditory nerve function in cochlear-implant recipients?

Science.gov (United States)

Hughes, Michelle L; Choi, Sangsook; Glickman, Erin

2018-03-01

Modeling studies suggest that differences in neural responses between polarities might reflect underlying neural health. Specifically, large differences in electrically evoked compound action potential (eCAP) amplitudes and amplitude-growth-function (AGF) slopes between polarities might reflect poorer peripheral neural health, whereas more similar eCAP responses between polarities might reflect better neural health. The interphase gap (IPG) has also been shown to relate to neural survival in animal studies. Specifically, healthy neurons exhibit larger eCAP amplitudes, lower thresholds, and steeper AGF slopes for increasing IPGs. In ears with poorer neural survival, these changes in neural responses are generally less apparent with increasing IPG. The primary goal of this study was to examine the combined effects of stimulus polarity and IPG within and across subjects to determine whether both measures represent similar underlying mechanisms related to neural health. With the exception of one measure in one group of subjects, results showed that polarity and IPG effects were generally not correlated in a systematic or predictable way. This suggests that these two effects might represent somewhat different aspects of neural health, such as differences in site of excitation versus integrative membrane characteristics, for example. Overall, the results from this study suggest that the underlying mechanisms that contribute to polarity and IPG effects in human CI recipients might be difficult to determine from animal models that do not exhibit the same anatomy, variance in etiology, electrode placement, and duration of deafness as humans. Copyright © 2017 Elsevier B.V. All rights reserved.

Degradation of polycyclic aromatic hydrocarbons : model simulation for bioavailability and biodegradation

Energy Technology Data Exchange (ETDEWEB)

Owabor, C.N.; Ogbeide, S.E. [Benin Univ. (Nigeria). Dept. of Chemical Engineering; Susu, A.A. [Lagos Univ. (Nigeria). Dept. of Chemical Engineering

2010-04-15

Research has indicated that the biodegradation of polycyclic aromatic hydrocarbons (PAHs) is influenced by the molecular size of the PAHs as well as by soil properties. This study presented a model for a 1-D convective-dispersive solute transport in a soil matrix. The model was designed to consider the gas-liquid interface film and the biofilm between the liquid and solid interface as well as to account for interparticle; intraparticle, and interphase mass transport. A soil microcosm reactor was used to evaluate substrate bioavailability and biodegradation in a contaminated aqueous solids system. The numerical model involved the discretization of depth, radial distance, and time into mesh or grid points with constant intervals. Dimensionless variables were defined using a backward finite difference (BFD) method. Results of the study suggested that PAH occlusion occurred in the micropores of the soil particle. The non-steady state model adequately predicted the concentration profiles of PAHs within the soil matrix. 26 refs., 5 tabs., 7 figs.

Numerical investigation of influence on heat transfer characteristics to pneumatically conveyed dense phase flow by selecting models and boundary conditions

Science.gov (United States)

Zheng, Y.; Liu, Q.; Li, Y.

2012-03-01

Solids moving with a gas stream in a pipeline can be found in many industrial processes, such as power generation, chemical, pharmaceutical, food and commodity transfer processes. A mass flow rate of the solids is important characteristic that is often required to be measured (and controlled) to achieve efficient utilization of energy and raw materials in pneumatic conveying systems. The methods of measuring the mass flow rate of solids in a pneumatic pipeline can be divided into direct and indirect (inferential) measurements. A thermal solids' mass flow-meter, in principle, should ideally provide a direct measurement of solids flow rate, regardless of inhomogeneities in solids' distribution and environmental impacts. One key issue in developing a thermal solids' mass flow-meter is to characterize the heat transfer between the hot pipe wall and the gas-solids dense phase flow. The Eulerian continuum modeling with gas-solid two phases is the most common method for pneumatic transport. To model a gas-solid dense phase flow passing through a heated region, the gas phase is described as a continuous phase and the particles as the second phase. This study aims to describe the heat transfer characteristics between the hot wall and the gas-solids dense phase flow in pneumatic pipelines by modeling a turbulence gas-solid plug passing through the heated region which involves several actual and crucial issues: selections of interphase exchange coefficient, near-wall region functions and different wall surface temperatures. A sensitivity analysis was discussed to identify the influence on the heat transfer characteristics by selecting different interphase exchange coefficient models and different boundary conditions. Simulation results suggest that sensitivity analysis in the choice of models is very significant. The simulation results appear to show that a combination of choosing the Syamlal-O'Brien interphase exchange coefficient model and the standard k-ɛ model along with

Molecular understanding of curcumin in diabetic nephropathy.

Science.gov (United States)

Soetikno, Vivian; Suzuki, Kenji; Veeraveedu, Punniyakoti T; Arumugam, Somasundaram; Lakshmanan, Arun P; Sone, Hirohito; Watanabe, Kenichi

2013-08-01

Diabetic nephropathy is characterized by a plethora of signaling abnormalities. Recent trials have suggested that intensive glucose-lowering treatment leads to hypoglycemic events, which can be dangerous. Curcumin is the active ingredient of turmeric, which has been widely used in many countries for centuries to treat numerous diseases. The preventive and therapeutic properties of curcumin are associated with its antioxidant and anti-inflammatory properties. Here, we highlight the renoprotective role of curcumin in diabetes mellitus (DM) with an emphasis on the molecular basis of this effect. We also briefly discuss the numerous approaches that have been undertaken to improve the pharmacokinetics of curcumin. Copyright © 2013 Elsevier Ltd. All rights reserved.

Correlation analysis of the Taurus molecular cloud complex

International Nuclear Information System (INIS)

Kleiner, S.C.

1985-01-01

Autocorrelation and power spectrum methods were applied to the analysis of the density and velocity structure of the Taurus Complex and Heiles Cloud 2 as traced out by 13 CO J = 1 → 0 molecular line observations obtained with the 14m antenna of the Five College Radio Astronomy Observatory. Statistically significant correlations in the spacing of density fluctuations within the Taurus Complex and Heiles 2 were uncovered. The length scales of the observed correlations correspond in magnitude to the Jeans wavelengths characterizing gravitational instabilities with (i) interstellar atomic hydrogen gas for the case of the Taurus complex, and (ii) molecular hydrogen for Heiles 2. The observed correlations may be the signatures of past and current gravitational instabilities frozen into the structure of the molecular gas. The appendices provide a comprehensive description of the analytical and numerical methods developed for the correlation analysis of molecular clouds

Plant-aphid interactions: molecular and ecological perspectives.

Science.gov (United States)

Goggin, Fiona L

2007-08-01

Many aphids are major agricultural pests because of their unparalleled reproductive capacity and their ability to manipulate host plant physiology. Aphid population growth and its impact on plant fitness are strongly influenced by interactions with other organisms, including plant pathogens, endophytes, aphid endosymbionts, predators, parasitoids, ants, and other herbivores. Numerous molecular and genomic resources have recently been developed to identify sources of aphid resistance in plants, as well as potentially novel targets for control in aphids. Moreover, the same model systems that are used to explore direct molecular interactions between plants and aphids can be utilized to study the ecological context in which they occur.

Adhesion and multi-materials

International Nuclear Information System (INIS)

Schultz, J.

1997-01-01

Adhesion is a multidisciplinary science relevant to many practical fields. The main application of adhesion is bonding by adhesives. This technique is widely used in the industrial world and more specifically in the advanced technical domains. Adhesion is also involved in multi-component materials such as coatings, multilayer materials, polymer blends, composite materials... The multidisciplinary aspect of adhesion is well demonstrated by considering the wide variety of concepts, models and theories proposed for its description. An example of the adhesion between a fiber and a matrix in a composite material will lead to a general model relating the molecular properties of the interface to its capacity of stress transfer and hence to the macroscopic mechanical properties of the composite. This relationship is valid whatever the fiber (glass, carbon, polymeric) or the polymer matrix (thermoplastics, thermosetting). Any deviation from this model can be attributed to the existence of an interfacial zone or interphase exhibiting properties, mainly mechanical properties, different from the bulk matrix. Two examples are examined: the first one deals with the creation of a trans crystalline interphase in a semi-crystalline thermoplastic matrix and the second one is concerned with the formation of a pseudo glassy interphase in an elastomer matrix. These examples stress the need for complementary approaches in the understanding of adhesion phenomena at different levels of knowledge, from molecular to macroscopic. They also show how important it is to understand the mechanisms of formation of inter phases in order to be able to master the performance of multicomponent materials. (Author)

Molecular invariants: atomic group valence

International Nuclear Information System (INIS)

Mundim, K.C.; Giambiagi, M.; Giambiagi, M.S. de.

1988-01-01

Molecular invariants may be deduced in a very compact way through Grassman algebra. In this work, a generalized valence is defined for an atomic group; it reduces to the Known expressions for the case of an atom in a molecule. It is the same of the correlations between the fluctions of the atomic charges qc and qd (C belongs to the group and D does not) around their average values. Numerical results agree with chemical expectation. (author) [pt

Numerical analysis of mixing process of two component gases in vertical fluid layer

International Nuclear Information System (INIS)

Hatori, Hirofumi; Takeda, Tetsuaki; Funatani, Shumpei

2015-01-01

When the depressurization accident occurs in the Very-High-Temperature Reactor (VHTR), it is expected that air enter into the reactor core. Therefore, it is important to know a mixing process of different kind of gases in the stable or unstable stratified fluid layer. Especially, it is also important to examine an influence of localized natural convection and molecular diffusion on mixing process from a viewpoint of safety. In order to research the mixing process of two component gases and flow characteristics of the localized natural convection, we have carried out numerical analysis using three dimensional CFD code. The numerical model was consisted of a storage tank and a reverse U-shaped vertical slot. They were separated by a partition plate. One side of the left vertical fluid layer was heated and the other side was cooled. The right vertical fluid layer was also cooled. The procedure of numerical analysis is as follows. Firstly, the storage tank was filled with heavy gas and the reverse U-shaped vertical slot was filled with light gas. In the left vertical fluid layer, the localized natural convection was generated by the temperature difference between the vertical walls. The flow characteristics were obtained by a steady state analysis. The unsteady state analysis was started when the partition plate was opened. The gases were mixed by molecular diffusion and natural convection. After the time elapsed, natural circulation occurred. The result obtained in this numerical analysis is as follows. The temperature difference of the left vertical fluid layer was set to 100 K. The combination of the mixed gas was nitrogen and argon. After 76 minutes elapsed, natural circulation occurred. (author)

Quantum mechanics/coarse-grained molecular mechanics (QM/CG-MM).

Science.gov (United States)

Sinitskiy, Anton V; Voth, Gregory A

2018-01-07

Numerous molecular systems, including solutions, proteins, and composite materials, can be modeled using mixed-resolution representations, of which the quantum mechanics/molecular mechanics (QM/MM) approach has become the most widely used. However, the QM/MM approach often faces a number of challenges, including the high cost of repetitive QM computations, the slow sampling even for the MM part in those cases where a system under investigation has a complex dynamics, and a difficulty in providing a simple, qualitative interpretation of numerical results in terms of the influence of the molecular environment upon the active QM region. In this paper, we address these issues by combining QM/MM modeling with the methodology of "bottom-up" coarse-graining (CG) to provide the theoretical basis for a systematic quantum-mechanical/coarse-grained molecular mechanics (QM/CG-MM) mixed resolution approach. A derivation of the method is presented based on a combination of statistical mechanics and quantum mechanics, leading to an equation for the effective Hamiltonian of the QM part, a central concept in the QM/CG-MM theory. A detailed analysis of different contributions to the effective Hamiltonian from electrostatic, induction, dispersion, and exchange interactions between the QM part and the surroundings is provided, serving as a foundation for a potential hierarchy of QM/CG-MM methods varying in their accuracy and computational cost. A relationship of the QM/CG-MM methodology to other mixed resolution approaches is also discussed.

Quantum mechanics/coarse-grained molecular mechanics (QM/CG-MM)

Science.gov (United States)

Sinitskiy, Anton V.; Voth, Gregory A.

2018-01-01

Numerous molecular systems, including solutions, proteins, and composite materials, can be modeled using mixed-resolution representations, of which the quantum mechanics/molecular mechanics (QM/MM) approach has become the most widely used. However, the QM/MM approach often faces a number of challenges, including the high cost of repetitive QM computations, the slow sampling even for the MM part in those cases where a system under investigation has a complex dynamics, and a difficulty in providing a simple, qualitative interpretation of numerical results in terms of the influence of the molecular environment upon the active QM region. In this paper, we address these issues by combining QM/MM modeling with the methodology of "bottom-up" coarse-graining (CG) to provide the theoretical basis for a systematic quantum-mechanical/coarse-grained molecular mechanics (QM/CG-MM) mixed resolution approach. A derivation of the method is presented based on a combination of statistical mechanics and quantum mechanics, leading to an equation for the effective Hamiltonian of the QM part, a central concept in the QM/CG-MM theory. A detailed analysis of different contributions to the effective Hamiltonian from electrostatic, induction, dispersion, and exchange interactions between the QM part and the surroundings is provided, serving as a foundation for a potential hierarchy of QM/CG-MM methods varying in their accuracy and computational cost. A relationship of the QM/CG-MM methodology to other mixed resolution approaches is also discussed.

On the physical interpretation of the nuclear molecular orbital energy.

Science.gov (United States)

Charry, Jorge; Pedraza-González, Laura; Reyes, Andrés

2017-06-07

Recently, several groups have extended and implemented molecular orbital (MO) schemes to simultaneously obtain wave functions for electrons and selected nuclei. Many of these schemes employ an extended Hartree-Fock approach as a first step to find approximate electron-nuclear wave functions and energies. Numerous studies conducted with these extended MO methodologies have explored various effects of quantum nuclei on physical and chemical properties. However, to the best of our knowledge no physical interpretation has been assigned to the nuclear molecular orbital energy (NMOE) resulting after solving extended Hartree-Fock equations. This study confirms that the NMOE is directly related to the molecular electrostatic potential at the position of the nucleus.

Molecular imaging in oncology

International Nuclear Information System (INIS)

Weber, W.A.

2007-01-01

Molecular imaging is generally defined as noninvasive and quantitative imaging of targeted macromolecules and biological processes in living organisms. A characteristic of molecular imaging is the ability to perform repeated studies and assess changes in biological processes over time. Thus molecular imaging lends itself well for monitoring the effectiveness of tumor therapy. In animal models a variety of techniques can be used for molecular imaging. These include optical imaging (bioluminescence and fluorescence imaging), magnetic resonance imaging (MRI) and nuclear medicine techniques. In the clinical setting, however, nuclear medicine techniques predominate, because so far only radioactive tracers provide the necessary sensitivity to study expression and function of macromolecules non-invasively in patients. Nuclear medicine techniques allows to study a variety of biological processes in patients. These include the expression of various receptors (estrogen, androgen, somatostatin receptors and integrins). In addition, tracers are available to study tumor cell proliferation and hypoxia. The by far most commonly used molecular imaging technique in oncology is, however, positron emission tomography (PET) with the glucose analog [ 18 F]fluorodeoxyglucose (FDG-PET). FDG-PET permits non-invasive quantitative assessment of the accelerated exogenous glucose use of malignant tumors. Numerous studies have now shown that reduction of tumor FDG-uptake during therapy allows early prediction of tumor response and patient survival. Clinical studies are currently underway to determine whether FDG-PET can be used to individualize tumor therapy by signaling early in the course of therapy the need for therapeutic adjustments in patients with likely non-responding tumors. (orig.)

Extended Lagrangian Excited State Molecular Dynamics.

Science.gov (United States)

Bjorgaard, J A; Sheppard, D; Tretiak, S; Niklasson, A M N

2018-02-13

An extended Lagrangian framework for excited state molecular dynamics (XL-ESMD) using time-dependent self-consistent field theory is proposed. The formulation is a generalization of the extended Lagrangian formulations for ground state Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. 2008 100, 123004]. The theory is implemented, demonstrated, and evaluated using a time-dependent semiempirical model, though it should be generally applicable to ab initio theory. The simulations show enhanced energy stability and a significantly reduced computational cost associated with the iterative solutions of both the ground state and the electronically excited states. Relaxed convergence criteria can therefore be used both for the self-consistent ground state optimization and for the iterative subspace diagonalization of the random phase approximation matrix used to calculate the excited state transitions. The XL-ESMD approach is expected to enable numerically efficient excited state molecular dynamics for such methods as time-dependent Hartree-Fock (TD-HF), Configuration Interactions Singles (CIS), and time-dependent density functional theory (TD-DFT).

Energy conserving, linear scaling Born-Oppenheimer molecular dynamics.

Science.gov (United States)

Cawkwell, M J; Niklasson, Anders M N

2012-10-07

Born-Oppenheimer molecular dynamics simulations with long-term conservation of the total energy and a computational cost that scales linearly with system size have been obtained simultaneously. Linear scaling with a low pre-factor is achieved using density matrix purification with sparse matrix algebra and a numerical threshold on matrix elements. The extended Lagrangian Born-Oppenheimer molecular dynamics formalism [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] yields microcanonical trajectories with the approximate forces obtained from the linear scaling method that exhibit no systematic drift over hundreds of picoseconds and which are indistinguishable from trajectories computed using exact forces.

Molecular Imprinting of Macromolecules for Sensor Applications.

Science.gov (United States)

Saylan, Yeşeren; Yilmaz, Fatma; Özgür, Erdoğan; Derazshamshir, Ali; Yavuz, Handan; Denizli, Adil

2017-04-19

Molecular recognition has an important role in numerous living systems. One of the most important molecular recognition methods is molecular imprinting, which allows host compounds to recognize and detect several molecules rapidly, sensitively and selectively. Compared to natural systems, molecular imprinting methods have some important features such as low cost, robustness, high recognition ability and long term durability which allows molecularly imprinted polymers to be used in various biotechnological applications, such as chromatography, drug delivery, nanotechnology, and sensor technology. Sensors are important tools because of their ability to figure out a potentially large number of analytical difficulties in various areas with different macromolecular targets. Proteins, enzymes, nucleic acids, antibodies, viruses and cells are defined as macromolecules that have wide range of functions are very important. Thus, macromolecules detection has gained great attention in concerning the improvement in most of the studies. The applications of macromolecule imprinted sensors will have a spacious exploration according to the low cost, high specificity and stability. In this review, macromolecules for molecularly imprinted sensor applications are structured according to the definition of molecular imprinting methods, developments in macromolecular imprinting methods, macromolecular imprinted sensors, and conclusions and future perspectives. This chapter follows the latter strategies and focuses on the applications of macromolecular imprinted sensors. This allows discussion on how sensor strategy is brought to solve the macromolecules imprinting.

Some simulation aspects, from molecular systems to stochastic geometries of pebble bed reactors

International Nuclear Information System (INIS)

Mazzolo, A.

2009-06-01

After a brief presentation of his teaching and supervising activities, the author gives an overview of his research activities: investigation of atoms under high intensity magnetic field (investigation of the electronic structure under these fields), studies of theoretical and numerical electrochemistry (simulation coupling molecular dynamics and quantum calculations, comprehensive simulations of molecular dynamics), and studies relating stochastic geometry and neutron science

Phosphorus Enrichment as a New Composition in the Solid Electrolyte Interphase of High-Voltage Cathodes and Its Effects on Battery Cycling

Energy Technology Data Exchange (ETDEWEB)

Yan, Pengfei; Zheng, Jianming; Kuppan, Saravanan; Li, Qiuyan; Lv, Dongping; Xiao, Jie; Chen, Guoying; Zhang, Jiguang; Wang, Chong M.

2015-11-10

Immersion of a solid into liquid often leads to the modification of both the structure and chemistry of surface of the solid, which subsequently affects the chemical and physical properties of the system. For the case of the rechargeable lithium ion battery, such a surface modification is termed as solid electrolyte interphase (SEI) layer, which has been perceived to play critical role for the stable operation of the batteries. However, the structure and chemical composition of SEI layer and its spatial distribution and dependence on the battery operating condition remain unclear. By using aberration corrected scanning transmission electron microscopy coupled with ultra-high sensitive energy dispersive x-ray spectroscopy, we probed the structure and chemistry of SEI layer on several high voltage cathodes. We show that layer-structured cathodes, when cycled at a high cut off voltage, can form a P-rich SEI layer on their surface, which is a direct evidence of Li-salt (LiPF6) decomposition. Our systematical investigations indicate such cathode/Li-salt side reaction shows strong dependence on structure of the cathode materials, operating voltage and temperature, indicating the feasibility of SEI engineering. These findings provide us valuable insights into the complex interface between the high-voltage cathode and the electrolyte.

[Molecular heterogeneity of malignant pleural mesotheliomas].

Science.gov (United States)

Tranchant, Robin; Montagne, François; Jaurand, Marie-Claude; Jean, Didier

2018-01-01

Malignant pleural mesothelioma (MPM) is predominantly an occupational cancer, most often linked to asbestos exposure. Malignant pleural mesothelioma prognosis is poor with a short survival median, due to the aggressiveness of tumor cells and the weak efficiency of conventional anti-cancer therapies. Clinical, histological, and molecular data suggest tumor heterogeneity between patients as it was also shown for other cancer types. Consequently, there is an urgent need to develop new therapies that take into account this heterogeneity and the molecular characteristics of malignant pleural mesothelioma, in particular by identifying new anti-cancer drugs targeting the molecular specificities of each malignant pleural mesothelioma. Malignant pleural mesothelioma is characterized by numerous molecular alterations at the chromosomal, genetic and epigenetic levels. Molecular classification based on gene expression profile has firstly defined two tumor groups, C1 and C2, and more recently, four groups. By integrating genetic and transcriptomic analysis, a C2 LN tumor subgroup of the C2 group has been identified and characterized. In addition to tumor heterogeneity between patients, intra-tumor heterogeneity is supported by several evidences. Most therapeutic strategies that take into account the tumor molecular characteristics have focused on targeted therapies based on mutated genes. A more appropriate strategy would be to consider better-defined tumor groups on the basis of several molecular alterations types as it has been proposed for the C2 LN subgroup. A robust definition of homogeneous tumor groups sharing common molecular characteristics is necessary for the development of effective precision medicine for malignant pleural mesothelioma. Copyright © 2017 Société Française du Cancer. Published by Elsevier Masson SAS. All rights reserved.

Reliable Approximation of Long Relaxation Timescales in Molecular Dynamics

Directory of Open Access Journals (Sweden)

Wei Zhang

2017-07-01

Full Text Available Many interesting rare events in molecular systems, like ligand association, protein folding or conformational changes, occur on timescales that often are not accessible by direct numerical simulation. Therefore, rare event approximation approaches like interface sampling, Markov state model building, or advanced reaction coordinate-based free energy estimation have attracted huge attention recently. In this article we analyze the reliability of such approaches. How precise is an estimate of long relaxation timescales of molecular systems resulting from various forms of rare event approximation methods? Our results give a theoretical answer to this question by relating it with the transfer operator approach to molecular dynamics. By doing so we also allow for understanding deep connections between the different approaches.

Strain-induced friction anisotropy between graphene and molecular liquids

Science.gov (United States)

Liao, Meng; To, Quy-Dong; Léonard, Céline; Monchiet, Vincent; Vo, Van-Hoang

2017-01-01

In this paper, we study the friction behavior of molecular liquids with anisotropically strained graphene. Due to the changes of lattice and the potential energy surface, the friction is orientation dependent and can be computed by tensorial Green-Kubo formula. Simple quantitative estimations are also proposed for the zero-time response and agree reasonably well with the molecular dynamics results. From simulations, we can obtain the information of structures, dynamics of the system, and study the influence of strain and molecular shapes on the anisotropy degree. It is found that unilateral strain can increase friction in all directions but the strain direction is privileged. Numerical evidences also show that nonspherical molecules are more sensitive to strain and give rise to more pronounced anisotropy effects.

Numerical modelling of reflood processes

International Nuclear Information System (INIS)

Glynn, D.R.; Rhodes, N.; Tatchell, D.G.

1983-01-01

The use of a detailed computer model to investigate the effects of grid size and the choice of wall-to-fluid heat-transfer correlations on the predictions obtained for reflooding of a vertical heated channel is described. The model employs equations for the momentum and enthalpy of vapour and liquid and hence accounts for both thermal non-equilibrium and slip between the phases. Empirical correlations are used to calculate interphase and wall-to-fluid friction and heat-transfer as functions of flow regime and local conditions. The empirical formulae have remained fixed with the exception of the wall-to-fluid heat-transfer correlations. These have been varied according to the practices adopted in other computer codes used to model reflood, namely REFLUX, RELAP and TRAC. Calculations have been performed to predict the CSNI standard problem number 7, and the results are compared with experiment. It is shown that the results are substantially grid-independent, and that the choice of correlation has a significant influence on the general flow behaviour, the rate of quenching and on the maximum cladding temperature predicted by the model. It is concluded that good predictions of reflooding rates can be obtained with particular correlation sets. (author)

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

Science.gov (United States)

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

2017-12-01

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

Three-body molecular description of 9Be

International Nuclear Information System (INIS)

Revai, J.; Matveenko, A.V.

1979-01-01

The low lying spectrum of the 9 Be nucleus is calculated in the α+α+n three-body model. The molecular approach to this three-body problem based on the exact evalution of the two-center wave functions for separable n-α potentials is considered in detail. The numerical results are obtained in the generalized Born-Oppenheimer approximation which preserves total angular momentum and parity

Multi-symplectic integrators: numerical schemes for Hamiltonian PDEs that conserve symplecticity

Science.gov (United States)

Bridges, Thomas J.; Reich, Sebastian

2001-06-01

The symplectic numerical integration of finite-dimensional Hamiltonian systems is a well established subject and has led to a deeper understanding of existing methods as well as to the development of new very efficient and accurate schemes, e.g., for rigid body, constrained, and molecular dynamics. The numerical integration of infinite-dimensional Hamiltonian systems or Hamiltonian PDEs is much less explored. In this Letter, we suggest a new theoretical framework for generalizing symplectic numerical integrators for ODEs to Hamiltonian PDEs in R2: time plus one space dimension. The central idea is that symplecticity for Hamiltonian PDEs is directional: the symplectic structure of the PDE is decomposed into distinct components representing space and time independently. In this setting PDE integrators can be constructed by concatenating uni-directional ODE symplectic integrators. This suggests a natural definition of multi-symplectic integrator as a discretization that conserves a discrete version of the conservation of symplecticity for Hamiltonian PDEs. We show that this approach leads to a general framework for geometric numerical schemes for Hamiltonian PDEs, which have remarkable energy and momentum conservation properties. Generalizations, including development of higher-order methods, application to the Euler equations in fluid mechanics, application to perturbed systems, and extension to more than one space dimension are also discussed.

Numerical analysis

CERN Document Server

Rao, G Shanker

2006-01-01

About the Book: This book provides an introduction to Numerical Analysis for the students of Mathematics and Engineering. The book is designed in accordance with the common core syllabus of Numerical Analysis of Universities of Andhra Pradesh and also the syllabus prescribed in most of the Indian Universities. Salient features: Approximate and Numerical Solutions of Algebraic and Transcendental Equation Interpolation of Functions Numerical Differentiation and Integration and Numerical Solution of Ordinary Differential Equations The last three chapters deal with Curve Fitting, Eigen Values and Eigen Vectors of a Matrix and Regression Analysis. Each chapter is supplemented with a number of worked-out examples as well as number of problems to be solved by the students. This would help in the better understanding of the subject. Contents: Errors Solution of Algebraic and Transcendental Equations Finite Differences Interpolation with Equal Intervals Interpolation with Unequal Int...

Radiopharmaceuticals: nanoparticles like multi-functional systems for the obtaining in vivo of molecular images; Radiofarmacos: nanoparticulas como sistemas multifuncionales para la obtencion in vivo de imagenes moleculares

Energy Technology Data Exchange (ETDEWEB)

Ferro F, G.; Ramirez de la Cruz, F. M.; Ocampo G, B. E.; Morales A, E.; Santos C, C. L.; Mendoza S, A. N., E-mail: guillermina.ferro@inin.gob.m [ININ, Departamento de Materiales Radiactivos, Carretera Mexico-Toluca s/n, 52750 Ocoyoacac, Estado de Mexico (Mexico)

2010-07-01

The techniques of obtaining direct or indirect molecular images detect and register the space-temporary distribution of molecular or cellular processes for biochemical, biological, diagnostic and therapeutic applications. The advanced techniques of image like the nuclear magnetic resonance, the single photon emission computed tomography, the positron emission tomography and the images of optic fluorescence have been used successfully to detect these processes. On the other hand, the utility of the nanoparticles for any application is dependent of the physicochemical properties that present, being possible to modify their surface when making them react with different biomolecules what allows the formation of conjugates with specific molecular recognition. The joint of various protein molecules, peptides or oligonucleotides to the surface of a nanoparticle produce a multi-functional system able to increase the multivalent joints from the nanoparticles-biomolecules to their receivers for the obtaining of molecular images in vivo. The peptides stimulate, regulate or inhibit numerous functions of the life, acting mainly as information transmitters and activity coordinators of several tissues in the organism. The receivers of regulator peptides are over represented in numerous types of cancer cells and they are protein structures. These receivers have been used as white molecular of marked peptides, to locate primary malignant tumors and their metastasis, using the diagnostic techniques of molecular image mentioned above, which consist basically on the radio peptides use and conjugated peptides to fluoro chromes, to metallic nanoparticles and nano crystals. A summary of the work is presented carried out by the personnel of the Radio-active Materials and Chemistry Departments of the Instituto Nacional de Investigaciones Nucleares in this field. (Author)

Multi-scale experimental and numerical study of the structure and the dynamics of water confined in clay minerals

International Nuclear Information System (INIS)

Guillaud, Emmanuel Bertrand

2017-01-01

Clay are complex minerals with a multi-scale porosity and a remarkable ability to swell under humid atmosphere. These materials have many applications in catalysis, waste management, construction industry... However, the properties of confined water are still not fully understood, due in particular to the complexity of water itself. The aim of this work is, using mainly molecular simulations and vibrational spectroscopy, to understand the structure and the dynamics of water confined in clay minerals. To evaluate the accuracy of numerical models to describe water confined in clay minerals, and to understand the origin of its structural and dynamical properties, a large part of the work was devoted to the building blocks of clays: pure bulk water, water at the surface of a solid, and salt water. To this extent, the viscoelastic properties of water from the deeply supercooled regime to the boiling temperature were investigated using classical molecular dynamics. The evolution of the friction properties of water on a prototypical solid surface was also analyzed, and the accuracy of ab initio approaches and empirical salt models was studied. In a second part, those results were confronted to the properties of water confined in clay minerals at low and room temperature, studied both experimentally and numerically. Experimental work consisted mostly in extensive far- and -mid infrared absorption spectrometry measurements, whereas numerical work mainly consisted in empirical molecular dynamics simulations. Especially, the existence of confinement- or temperature-induced phase transitions of confined water was investigated. (author)

Information theory of molecular systems

CERN Document Server

Nalewajski, Roman F

2006-01-01

As well as providing a unified outlook on physics, Information Theory (IT) has numerous applications in chemistry and biology owing to its ability to provide a measure of the entropy/information contained within probability distributions and criteria of their information ""distance"" (similarity) and independence. Information Theory of Molecular Systems applies standard IT to classical problems in the theory of electronic structure and chemical reactivity. The book starts by introducing the basic concepts of modern electronic structure/reactivity theory based upon the Density Functional Theory

A consistent transported PDF model for treating differential molecular diffusion

Science.gov (United States)

Wang, Haifeng; Zhang, Pei

2016-11-01

Differential molecular diffusion is a fundamentally significant phenomenon in all multi-component turbulent reacting or non-reacting flows caused by the different rates of molecular diffusion of energy and species concentrations. In the transported probability density function (PDF) method, the differential molecular diffusion can be treated by using a mean drift model developed by McDermott and Pope. This model correctly accounts for the differential molecular diffusion in the scalar mean transport and yields a correct DNS limit of the scalar variance production. The model, however, misses the molecular diffusion term in the scalar variance transport equation, which yields an inconsistent prediction of the scalar variance in the transported PDF method. In this work, a new model is introduced to remedy this problem that can yield a consistent scalar variance prediction. The model formulation along with its numerical implementation is discussed, and the model validation is conducted in a turbulent mixing layer problem.

A delta-rule model of numerical and non-numerical order processing.

Science.gov (United States)

Verguts, Tom; Van Opstal, Filip

2014-06-01

Numerical and non-numerical order processing share empirical characteristics (distance effect and semantic congruity), but there are also important differences (in size effect and end effect). At the same time, models and theories of numerical and non-numerical order processing developed largely separately. Currently, we combine insights from 2 earlier models to integrate them in a common framework. We argue that the same learning principle underlies numerical and non-numerical orders, but that environmental features determine the empirical differences. Implications for current theories on order processing are pointed out. PsycINFO Database Record (c) 2014 APA, all rights reserved.

Rheological properties of poly(vinylpiyrrolidone) as a function of molecular weight

DEFF Research Database (Denmark)

Marani, Debora; Sudireddy, Bhaskar Reddy; Kiebach, Wolff-Ragnar

2014-01-01

Different grades of poly (vinylpyrrolidone) (PVP) were studied as dispersant for gadolinium doped cerium oxide (CGO) in ethanol-based colloidal dispersions. The average molecular weights Mw, Mn, and Mz were determined by gel permeation chromatography (GPC), and then used in a numerical method...

Identical functional organization of nonpolytene and polytene chromosomes in Drosophila melanogaster.

Directory of Open Access Journals (Sweden)

Tatyana Yu Vatolina

Full Text Available Salivary gland polytene chromosomes demonstrate banding pattern, genetic meaning of which is an enigma for decades. Till now it is not known how to mark the band/interband borders on physical map of DNA and structures of polytene chromosomes are not characterized in molecular and genetic terms. It is not known either similar banding pattern exists in chromosomes of regular diploid mitotically dividing nonpolytene cells. Using the newly developed approach permitting to identify the interband material and localization data of interband-specific proteins from modENCODE and other genome-wide projects, we identify physical limits of bands and interbands in small cytological region 9F13-10B3 of the X chromosome in D. melanogaster, as well as characterize their general molecular features. Our results suggests that the polytene and interphase cell line chromosomes have practically the same patterns of bands and interbands reflecting, probably, the basic principle of interphase chromosome organization. Two types of bands have been described in chromosomes, early and late-replicating, which differ in many aspects of their protein and genetic content. As appeared, origin recognition complexes are located almost totally in the interbands of chromosomes.

Current-driven dynamics in molecular-scale devices

International Nuclear Information System (INIS)

Seideman, Tamar

2003-01-01

We review recent theoretical work on current-triggered processes in molecular-scale devices - a field at the interface between solid state physics and chemical dynamics with potential applications in diverse areas, including artificial molecular machines, unimolecular transport, surface nanochemistry and nanolithography. The qualitative physics underlying current-triggered dynamics is first discussed and placed in context with several well-studied phenomena with which it shares aspects. A theory for modelling these dynamics is next formulated within a time-dependent scattering approach. Our end result provides useful insight into the system properties that determine the reaction outcome as well as a computationally convenient framework for numerical realization. The theory is applied to study single-molecule surface reactions induced by a scanning tunnelling microscope and current-triggered dynamics in single-molecule transistors. We close with a discussion of several potential applications of current-induced dynamics in molecular devices and several opportunities for future research. (topical review)

Playing Linear Numerical Board Games Promotes Low-Income Children's Numerical Development

Science.gov (United States)

Siegler, Robert S.; Ramani, Geetha B.

2008-01-01

The numerical knowledge of children from low-income backgrounds trails behind that of peers from middle-income backgrounds even before the children enter school. This gap may reflect differing prior experience with informal numerical activities, such as numerical board games. Experiment 1 indicated that the numerical magnitude knowledge of…

Magnetohydrodynamic shocks in molecular clouds

International Nuclear Information System (INIS)

Chernoff, D.F.

1985-01-01

Part one develops the mathematical and physical theory of one-dimensional, time-independent subalfvenic flow in partially ionized gas with magnetic fields, for application to shocks in molecular clouds. Unlike normal gas-dynamic shocks, the neutral flow may be continuous and cool if the gas radiates efficiently and does not self-ionize. Analytic solutions are given in the limit that the neutral gas is either adiabatic or isothermal (cold). Numerical techniques are developed and applied to find the neutral flow under general circumstances. Part two extends the theory and results of part one in three ways: (1) to faster, superalfvenic flow, (2) to complex gases containing heavy charged particles (grains) in addition to ions, containing heavy charged particles (grains) in addition to ions, electrons and neutrals, and (3) to the entire range in (Omega tau), the ratio of charged particle damping time to gyroperiod, expected in gas flows in molecular clouds

Numerical simulation of pool boiling of a Lennard-Jones liquid

KAUST Repository

Inaoka, Hajime; Ito, Nobuyasu

2013-01-01

We performed a numerical simulation of pool boiling by a molecular dynamics model. In the simulation, a liquid composed of Lennard-Jones particles in a uniform gravitational field is heated by a heat source at the bottom of the system. The model successfully reproduces the change in regimes of boiling from nucleate boiling to film boiling with the increase of the heat source temperature. We present the pool boiling curve by the model, whose general behavior is consistent with those observed in experiments of pool boiling. © 2013 Elsevier B.V. All rights reserved.

Numerical simulation of pool boiling of a Lennard-Jones liquid

KAUST Repository

Inaoka, Hajime

2013-09-01

We performed a numerical simulation of pool boiling by a molecular dynamics model. In the simulation, a liquid composed of Lennard-Jones particles in a uniform gravitational field is heated by a heat source at the bottom of the system. The model successfully reproduces the change in regimes of boiling from nucleate boiling to film boiling with the increase of the heat source temperature. We present the pool boiling curve by the model, whose general behavior is consistent with those observed in experiments of pool boiling. © 2013 Elsevier B.V. All rights reserved.

A Preliminary Study of the Suitability of Archival Bone Marrow and Peripheral Blood Smears for Diagnosis of CML Using FISH

Directory of Open Access Journals (Sweden)

Alice Charwudzi

2014-01-01

Full Text Available Background. FISH is a molecular cytogenetic technique enabling rapid detection of genetic abnormalities. Facilities that can run fresh/wet samples for molecular diagnosis and monitoring of neoplastic disorders are not readily available in Ghana and other neighbouring countries. This study aims to demonstrate that interphase FISH can successfully be applied to archival methanol-fixed bone marrow and peripheral blood smear slides transported to a more equipped facility for molecular diagnosis of CML. Methods. Interphase FISH was performed on 22 archival methanol-fixed marrow (BM and 3 peripheral blood (PB smear slides obtained at diagnosis. The BM smears included 20 CML and 2 CMML cases diagnosed by morphology; the 3 PB smears were from 3 of the CML patients at the time of diagnosis. Six cases had known BCR-ABL fusion results at diagnosis by RQ-PCR. Full blood count reports at diagnosis were also retrieved. Result. 19 (95% of the CML marrow smears demonstrated the BCR-ABL translocation. There was a significant correlation between the BCR-ABL transcript detected at diagnosis by RQ-PCR and that retrospectively detected by FISH from the aged BM smears at diagnosis (r=0.870; P=0.035. Conclusion. Archival methanol-fixed marrow and peripheral blood smears can be used to detect the BCR-ABL transcript for CML diagnosis.

Comparison of molecular dynamics and kinetic modeling of gas-surface interactions

NARCIS (Netherlands)

Frezzotti, A.; Gaastra - Nedea, S.V.; Markvoort, A.J.; Spijker, P.; Gibelli, L.

2008-01-01

The interaction of a dilute monatomic gas with a solid surface is studied byMolecular Dynamics (MD) simulations and by numerical solutions of a recently proposed kinetic model. Following previous investigations, the heat transport between parallel walls and Couette flow have been adopted as test

International bulletin on atomic and molecular data for fusion. No. 40

International Nuclear Information System (INIS)

Smith, J.J.

1990-03-01

Indexed papers relating to structure and spectra, atomic and molecular collisions, and surface interactions relevant to nuclear fusion are given. Included is the bibliography for all indexed papers. In addition, a list of evaluated numerical atomic databases stored in the IAEA data bank is given

Processing-microstructure relationships in thermotropic liquid crystalline polymers: Experimental and numerical modeling studies

Science.gov (United States)

Fang, Jun

Thermotropic liquid crystalline polymers (TLCPs) are a class of promising engineering materials for high-demanding structural applications. Their excellent mechanical properties are highly correlated to the underlying molecular orientation states, which may be affected by complex flow fields during melt processing. Thus, understanding and eventually predicting how processing flows impact molecular orientation is a critical step towards rational design work in order to achieve favorable, balanced physical properties in finished products. This thesis aims to develop deeper understanding of orientation development in commercial TLCPs during processing by coordinating extensive experimental measurements with numerical computations. In situ measurements of orientation development of LCPs during processing are a focal point of this thesis. An x-ray capable injection molding apparatus is enhanced and utilized for time-resolved measurements of orientation development in multiple commercial TLCPs during injection molding. Ex situ wide angle x-ray scattering is also employed for more thorough characterization of molecular orientation distributions in molded plaques. Incompletely injection molded plaques ("short shots") are studied to gain further insights into the intermediate orientation states during mold filling. Finally, two surface orientation characterization techniques, near edge x-ray absorption fine structure (NEXAFS) and infrared attenuated total reflectance (FTIR-ATR) are combined to investigate the surface orientation distribution of injection molded plaques. Surface orientation states are found to be vastly different from their bulk counterparts due to different kinematics involved in mold filling. In general, complex distributions of orientation in molded plaques reflect the spatially varying competition between shear and extension during mold filling. To complement these experimental measurements, numerical calculations based on the Larson-Doi polydomain model

Numerical predictions of the separation of heavy components inside the trace gas concentrator

International Nuclear Information System (INIS)

Mo, J.D.

1995-01-01

The component with a heavier molecular weight can be separated from the one with a lighter molecular weight in a binary mixture by applying an appropriate pressure gradient. A centrifugal force field effectively generates the required pressure gradient and a favorable flow field along the radial direction in a trace gas concentrator for such an application. This paper presents the numerical predictions of the mass separation inside a trace gas concentrator, which enriches Xenon in air. A Navier-Stokes solver in primitive variables using a pressure based algorithm has been applied to solve for the flow fields. Subsequently, the transport equations with a strong centrifugal field are solved for the mass concentration. This study is the continued effort for the proof-of-concept of centrifugal separation of components with a considerable difference in their molecular weight in a binary mixture. The significant effects of rotational speed, flow field, and the geometrical configuration on the mass separation are presented in this paper

Low chromatic aberration hexapole for molecular state selection

International Nuclear Information System (INIS)

Ke, Yi; Deng, Xiao-Bing; Hu, Zhong-Kun

2016-01-01

In molecular beam state-selection experiments, the electrostatic hexapole acts as an optical lens, imaging molecules from the source to the focus. The molecular longitudinal velocity spread induces the phenomenon of chromatic aberration, which will reduce the state-selection purity. We propose a scheme which can effectively reduce the chromatic aberration by changing the hexapole voltage operating manner. The hexapole is already charged before molecules arrive at the entrance of the hexapole. When molecules are completely inside the hexapole, the voltage is switched off rapidly at an appropriate time. In this manner, faster molecules travel a longer hexapole focusing region than slower molecules. Therefore the focusing positions of molecules with different velocities become close. Numerical trajectory simulations of molecular state selection are carried out, and the results show that this low chromatic aberration hexapole can significantly improve the state purity from 46.2% to 87.0%. (paper)

Molecular photoelectron holography with circularly polarized laser pulses.

Science.gov (United States)

Yang, Weifeng; Sheng, Zhihao; Feng, Xingpan; Wu, Miaoli; Chen, Zhangjin; Song, Xiaohong

2014-02-10

We investigate the photoelectron momentum distribution of molecular-ion H2+driven by ultrashort intense circularly polarized laser pulses. Both numerical solutions of the time-dependent Schrödinger equation (TDSE) and a quasiclassical model indicate that the photoelectron holography (PH) with circularly polarized pulses can occur in molecule. It is demonstrated that the interference between the direct electron wave and rescattered electron wave from one core to its neighboring core induces the PH. Moreover, the results of the TDSE predict that there is a tilt angle between the interference pattern of the PH and the direction perpendicular to the molecular axis. Furthermore, the tilt angle is sensitively dependent on the wavelength of the driven circularly polarized pulse, which is confirmed by the quasiclassical calculations. The PH induced by circularly polarized laser pulses provides a tool to resolve the electron dynamics and explore the spatial information of molecular structures.

NATO Advanced Study Institute on Methods in Computational Molecular Physics

CERN Document Server

Diercksen, Geerd

1992-01-01

This volume records the lectures given at a NATO Advanced Study Institute on Methods in Computational Molecular Physics held in Bad Windsheim, Germany, from 22nd July until 2nd. August, 1991. This NATO Advanced Study Institute sought to bridge the quite considerable gap which exist between the presentation of molecular electronic structure theory found in contemporary monographs such as, for example, McWeeny's Methods 0/ Molecular Quantum Mechanics (Academic Press, London, 1989) or Wilson's Electron correlation in moleeules (Clarendon Press, Oxford, 1984) and the realization of the sophisticated computational algorithms required for their practical application. It sought to underline the relation between the electronic structure problem and the study of nuc1ear motion. Software for performing molecular electronic structure calculations is now being applied in an increasingly wide range of fields in both the academic and the commercial sectors. Numerous applications are reported in areas as diverse as catalysi...

Molecular mechanism of X-ray-induced p53-dependent apoptosis

Energy Technology Data Exchange (ETDEWEB)

Nakano, Hisako [Tokyo Metropolitan Inst. of Medical Center (Japan)

1999-03-01

Radiation-induced cell death has been classified into the interphase- and mitotic-ones, both of which apoptosis involving. This review described the molecular mechanism of the apoptosis, focusing on its p53-dependent process. It is known that there are genes regulating cell death either negatively or positively and the latter is involved in apoptosis. As an important factor in the apoptosis, p53 has become remarkable since it was shown that X-ray-induced apoptosis required RNA and protein syntheses in thymocytes and those cells of p53 gene-depleted mouse were shown to be resistant to gamma-ray-induced apoptosis. Radiation sensitivity of MOLT-4 cells derived from human T cell leukemia, exhibiting the typical X-ray-induced p53-dependent apoptosis, depends on the levels of p53 mRNA and protein. p53 is a gene suppressing tumor and also a transcription factor. Consequently, mutation of p53 conceivably leads to the failure of cell cycle regulation, which allows damaged cells to divide without both repair and exclusion due to loss of the apoptotic mechanism, and finally results in carcinogenesis. The radiation effect occurs in the order of the cell damage, inhibition of p53-Mdm2 binding, accumulation of p53, activation of mdm2 transcription, Mdm2 accumulation, p53-protein degradation and recovery to the steady state level. Here, the cystein protease (caspases) plays an important role as a disposing mechanism for cells scheduled to die. However, many are unknown to be solved in future. (K.H.) 119 refs.

Molecular imaging promotes progress in orthopedic research.

Science.gov (United States)

Mayer-Kuckuk, Philipp; Boskey, Adele L

2006-11-01

Modern orthopedic research is directed towards the understanding of molecular mechanisms that determine development, maintenance and health of musculoskeletal tissues. In recent years, many genetic and proteomic discoveries have been made which necessitate investigation under physiological conditions in intact, living tissues. Molecular imaging can meet this demand and is, in fact, the only strategy currently available for noninvasive, quantitative, real-time biology studies in living subjects. In this review, techniques of molecular imaging are summarized, and applications to bone and joint biology are presented. The imaging modality most frequently used in the past was optical imaging, particularly bioluminescence and near-infrared fluorescence imaging. Alternate technologies including nuclear and magnetic resonance imaging were also employed. Orthopedic researchers have applied molecular imaging to murine models including transgenic mice to monitor gene expression, protein degradation, cell migration and cell death. Within the bone compartment, osteoblasts and their stem cells have been investigated, and the organic and mineral bone phases have been assessed. These studies addressed malignancy and injury as well as repair, including fracture healing and cell/gene therapy for skeletal defects. In the joints, molecular imaging has focused on the inflammatory and tissue destructive processes that cause arthritis. As described in this review, the feasibility of applying molecular imaging to numerous areas of orthopedic research has been demonstrated and will likely result in an increase in research dedicated to this powerful strategy. Molecular imaging holds great promise in the future for preclinical orthopedic research as well as next-generation clinical musculoskeletal diagnostics.

Dependence of mechanical characteristics from composition and structure and optimization of mechanical fracture energy of polymer composite material based on high-molecular rubbers

Directory of Open Access Journals (Sweden)

E. Nurullaev

2017-07-01

Full Text Available By means of numerical experiment the authors investigate dependence of conventional rupturing stress and mechanical fracture energy at uniaxial tension from fractional composition of dispersed filler, plasticizer volume fraction in polymer binder, effective density of transverse bonds, applied to development of covering for different purposes and with advanced service life in temperature range from 223 to 323 K. They compare mechanical characteristics of polymer composite materials (PCMs based on high- and low-molecular rubbers. It was shown that rupturing stress of high-molecular rubber-based PCM is of a higher magnitude than the stress of low-molecular rubber-based one at almost invariable rupturing deformation. Numerical simulation by variation of composition parameters and molecular structure enables evaluation of its maximum fracture energy which is 1000 times higher than mechanical fracture energy of similar composites based on low-molecular rubbers.

The role and future of in-vitro isotopic techniques in molecular biology

International Nuclear Information System (INIS)

Dar, L.; Khan, B.K.

2004-01-01

In this review we discuss isotopic in-vitro molecular biology techniques, and their advantages and applications. Isotopic methods have helped to shape molecular biology since its early days. Despite the availability of non-isotopic alternatives, isotopic methods continue to be used in molecular biology due to certain advantages, especially related to sensitivity and cost-effectiveness. Numerous techniques involving the use of isotopes help in the characterization of genes, including the detection of single nucleotide polymorphisms (SNPs) or mutations. Other isotopic molecular methods are utilized to study the phenotypic expression of gene sequences and their mutation. Emerging branches of molecular biology like functional genomics and proteomics are extremely important for exploiting the rapidly growing data derived from whole genomic sequencing of human and microbial genomes. Recent molecular biology applications like the high-throughput array techniques are relevant in the context of both structural and functional genomics. In proteomics, stable isotope based technology has found applications in the analysis of protein structure and interactions. (author)

Molecular and phenotypic characterization of anamorphic fungi

OpenAIRE

Madrid Lorca, Hugo

2011-01-01

Anamorphic fungi (those reproducing asexually) are a big part of kingdom Fungi. Most of them occur as saprobes in nature, but numerous species are pathogenic to plants and animals including man. With the aim of contributing to the knowledge of the diversity and distribution of anamorphic fungi, we performed a phenotypic and molecular characterization of environmental and clinical isolates of these fungi. Based on a polyphasic taxonomy approach which included morphology, physiology and DNA seq...

Description of card input data and formats for the International Bulletin on Atomic and Molecular Data for Fusion

International Nuclear Information System (INIS)

Katsonis, K.; Smith, F.J.

1979-05-01

This document describes the input data and the corresponding format of the computer programme which is used by the Atomic and Molecular Unit of the IAEA for storing, compiling and retrieving numerical data and/or bibliographic information for publishing the International Bulletin on Atomic and Molecular Data for Fusion

Hydration effect on the electronic transport properties of oligomeric phenylene ethynylene molecular junctions

International Nuclear Information System (INIS)

Zong-Liang, Li; Huai-Zhi, Li; Yong, Ma; Guang-Ping, Zhang; Chuan-Kui, Wang

2010-01-01

A first-principles computational method based on the hybrid density functional theory is developed to simulate the electronic transport properties of oligomeric phenylene ethynylene molecular junctions with H 2 O molecules accumulated in the vicinity as recently reported by Na et al. [Nanotechnology 18 424001 (2007)]. The numerical results show that the hydrogen bonds between the oxygen atoms of the oligomeric phenylene ethynylene molecule and H 2 O molecules result in the localisation of the molecular orbitals and lead to the lower transition peaks. The H 2 O molecular chains accumulated in the vicinity of the molecular junction can not only change the electronic structure of the molecular junctions, but also open additional electronic transport pathways. The obvious influence of H 2 O molecules on the electronic structure of the molecular junction and its electronic transport properties is thus demonstrated. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

Numerical modelling: where will we be in ten years

International Nuclear Information System (INIS)

Caseau, P.

1993-01-01

Computer hardware power is increasing following a regular curve since 30 years; the 2000-2005 horizon is easy to extrapolate. But interactions between machine capacity, processing speed, working memory and memory store, pre- and post-processing/stations capacity, process communications/stations capacity, etc. are more difficult to assess, such as the place of one-Teraflop machines in an architecture. The needs for an one Teraflop capacity for various applications are discussed: numerical simulation of diffusion and transport in neutronics, of poly-phasic and reactive flows, of large electric utility networks, of physico-chemistry at molecular levels; artificial intelligence may play a major role. 2 figs

Molecular recognition by gold, silver and copper nanoparticles

Science.gov (United States)

Tauran, Yannick; Brioude, Arnaud; Coleman, Anthony W; Rhimi, Moez; Kim, Beonjoom

2013-01-01

The intrinsic physical properties of the noble metal nanoparticles, which are highly sensitive to the nature of their local molecular environment, make such systems ideal for the detection of molecular recognition events. The current review describes the state of the art concerning molecular recognition of Noble metal nanoparticles. In the first part the preparation of such nanoparticles is discussed along with methods of capping and stabilization. A brief discussion of the three common methods of functionalization: Electrostatic adsorption; Chemisorption; Affinity-based coordination is given. In the second section a discussion of the optical and electrical properties of nanoparticles is given to aid the reader in understanding the use of such properties in molecular recognition. In the main section the various types of capping agents for molecular recognition; nucleic acid coatings, protein coatings and molecules from the family of supramolecular chemistry are described along with their numerous applications. Emphasis for the nucleic acids is on complementary oligonucleotide and aptamer recognition. For the proteins the recognition properties of antibodies form the core of the section. With respect to the supramolecular systems the cyclodextrins, calix[n]arenes, dendrimers, crown ethers and the cucurbitales are treated in depth. Finally a short section deals with the possible toxicity of the nanoparticles, a concern in public health. PMID:23977421

Genome accessibility is widely preserved and locally modulated during mitosis.

Science.gov (United States)

Hsiung, Chris C-S; Morrissey, Christapher S; Udugama, Maheshi; Frank, Christopher L; Keller, Cheryl A; Baek, Songjoon; Giardine, Belinda; Crawford, Gregory E; Sung, Myong-Hee; Hardison, Ross C; Blobel, Gerd A

2015-02-01

Mitosis entails global alterations to chromosome structure and nuclear architecture, concomitant with transient silencing of transcription. How cells transmit transcriptional states through mitosis remains incompletely understood. While many nuclear factors dissociate from mitotic chromosomes, the observation that certain nuclear factors and chromatin features remain associated with individual loci during mitosis originated the hypothesis that such mitotically retained molecular signatures could provide transcriptional memory through mitosis. To understand the role of chromatin structure in mitotic memory, we performed the first genome-wide comparison of DNase I sensitivity of chromatin in mitosis and interphase, using a murine erythroblast model. Despite chromosome condensation during mitosis visible by microscopy, the landscape of chromatin accessibility at the macromolecular level is largely unaltered. However, mitotic chromatin accessibility is locally dynamic, with individual loci maintaining none, some, or all of their interphase accessibility. Mitotic reduction in accessibility occurs primarily within narrow, highly DNase hypersensitive sites that frequently coincide with transcription factor binding sites, whereas broader domains of moderate accessibility tend to be more stable. In mitosis, proximal promoters generally maintain their accessibility more strongly, whereas distal regulatory elements tend to lose accessibility. Large domains of DNA hypomethylation mark a subset of promoters that retain accessibility during mitosis and across many cell types in interphase. Erythroid transcription factor GATA1 exerts site-specific changes in interphase accessibility that are most pronounced at distal regulatory elements, but has little influence on mitotic accessibility. We conclude that features of open chromatin are remarkably stable through mitosis, but are modulated at the level of individual genes and regulatory elements. © 2015 Hsiung et al.; Published by

Invariant molecular-dynamics approach to structural phase transitions

International Nuclear Information System (INIS)

Wentzcovitch, R.M.

1991-01-01

Two fictitious Lagrangians to be used in molecular-dynamics simulations with variable cell shape and suitable to study problems like structural phase transitions are introduced. Because they are invariant with respect to the choice of the simulation cell edges and eliminate symmetry breaking associated with the fictitious part of the dynamics, they improve the physical content of numerical simulations that up to now have been done by using Parrinello-Rahman dynamics

Numerical analysis

CERN Document Server

Scott, L Ridgway

2011-01-01

Computational science is fundamentally changing how technological questions are addressed. The design of aircraft, automobiles, and even racing sailboats is now done by computational simulation. The mathematical foundation of this new approach is numerical analysis, which studies algorithms for computing expressions defined with real numbers. Emphasizing the theory behind the computation, this book provides a rigorous and self-contained introduction to numerical analysis and presents the advanced mathematics that underpin industrial software, including complete details that are missing from most textbooks. Using an inquiry-based learning approach, Numerical Analysis is written in a narrative style, provides historical background, and includes many of the proofs and technical details in exercises. Students will be able to go beyond an elementary understanding of numerical simulation and develop deep insights into the foundations of the subject. They will no longer have to accept the mathematical gaps that ex...

Evolution of interphase and intergranular strain in zirconium-niobium alloys during deformation at room temperature

Science.gov (United States)

Cai, Song

Zr-2.5Nb is currently used for pressure tubes in the CANDU (CANada Deuterium Uranium) reactor. A complete understanding of the deformation mechanism of Zr-2.5Nb is important if we are to accurately predict the in-reactor performance of pressure tubes and guarantee normal operation of the reactors. This thesis is a first step in gaining such an understanding; the deformation mechanism of ZrNb alloys at room temperature has been evaluated through studying the effect of texture and microstructure on deformation. In-situ neutron diffraction was used to monitor the evolution of the lattice strain of individual grain families along both the loading and Poisson's directions and to track the development of interphase and intergranular strains during deformation. The following experiments were carried out with data interpreted using elasto-plastic modeling techniques: (1) Compression tests of a 100%betaZr material at room temperature. (2) Tension and compression tests of hot rolled Zr-2.5Nb plate material. (3) Compression of annealed Zr-2.5Nb. (4) Cyclic loading of the hot rolled Zr-2.5Nb. (5) Compression tests of ZrNb alloys with different Nb and oxygen contents. The experimental results were interpreted using a combination of finite element (FE) and elasto-plastic self-consistent (EPSC) models. The phase properties and phase interactions well represented by the FE model, the EPSC model successfully captured the evolution of intergranular constraint during deformation and provided reasonable estimates of the critical resolved shear stress and hardening parameters of different slip systems under different conditions. The consistency of the material parameters obtained by the EPSC model allows the deformation mechanism at room temperature and the effect of textures and microstructures of ZrNb alloys to be understood. This work provides useful information towards manufacturing of Zr-2.5Nb components and helps in producing ideal microstructures and material properties for

Molecular subtyping of cancer: current status and moving toward clinical applications.

Science.gov (United States)

Zhao, Lan; Lee, Victor H F; Ng, Michael K; Yan, Hong; Bijlsma, Maarten F

2018-04-12

Cancer is a collection of genetic diseases, with large phenotypic differences and genetic heterogeneity between different types of cancers and even within the same cancer type. Recent advances in genome-wide profiling provide an opportunity to investigate global molecular changes during the development and progression of cancer. Meanwhile, numerous statistical and machine learning algorithms have been designed for the processing and interpretation of high-throughput molecular data. Molecular subtyping studies have allowed the allocation of cancer into homogeneous groups that are considered to harbor similar molecular and clinical characteristics. Furthermore, this has helped researchers to identify both actionable targets for drug design as well as biomarkers for response prediction. In this review, we introduce five frequently applied techniques for generating molecular data, which are microarray, RNA sequencing, quantitative polymerase chain reaction, NanoString and tissue microarray. Commonly used molecular data for cancer subtyping and clinical applications are discussed. Next, we summarize a workflow for molecular subtyping of cancer, including data preprocessing, cluster analysis, supervised classification and subtype characterizations. Finally, we identify and describe four major challenges in the molecular subtyping of cancer that may preclude clinical implementation. We suggest that standardized methods should be established to help identify intrinsic subgroup signatures and build robust classifiers that pave the way toward stratified treatment of cancer patients.

Molecular profiling of childhood cancer: Biomarkers and novel therapies.

Science.gov (United States)

Saletta, Federica; Wadham, Carol; Ziegler, David S; Marshall, Glenn M; Haber, Michelle; McCowage, Geoffrey; Norris, Murray D; Byrne, Jennifer A

2014-06-01

Technological advances including high-throughput sequencing have identified numerous tumor-specific genetic changes in pediatric and adolescent cancers that can be exploited as targets for novel therapies. This review provides a detailed overview of recent advances in the application of target-specific therapies for childhood cancers, either as single agents or in combination with other therapies. The review summarizes preclinical evidence on which clinical trials are based, early phase clinical trial results, and the incorporation of predictive biomarkers into clinical practice, according to cancer type. There is growing evidence that molecularly targeted therapies can valuably add to the arsenal available for treating childhood cancers, particularly when used in combination with other therapies. Nonetheless the introduction of molecularly targeted agents into practice remains challenging, due to the use of unselected populations in some clinical trials, inadequate methods to evaluate efficacy, and the need for improved preclinical models to both evaluate dosing and safety of combination therapies. The increasing recognition of the heterogeneity of molecular causes of cancer favors the continued development of molecularly targeted agents, and their transfer to pediatric and adolescent populations.

Effects of Interphase Modification and Biaxial Orientation on Dielectric Properties of Poly(ethylene terephthalate)/Poly(vinylidene fluoride-co-hexafluoropropylene) Multilayer Films.

Science.gov (United States)

Yin, Kezhen; Zhou, Zheng; Schuele, Donald E; Wolak, Mason; Zhu, Lei; Baer, Eric

2016-06-01

Recently, poly(vinylidene fluoride) (PVDF)-based multilayer films have demonstrated enhanced dielectric properties, combining high energy density and high dielectric breakdown strength from the component polymers. In this work, further enhanced dielectric properties were achieved through interface/interphase modulation and biaxial orientation for the poly(ethylene terephthalate)/poly(methyl methacrylate)/poly(vinylidene fluoride-co-hexafluoropropylene) [PET/PMMA/P(VDF-HFP)] three-component multilayer films. Because PMMA is miscible with P(VDF-HFP) and compatible with PET, the interfacial adhesion between PET and P(VDF-HFP) layers should be improved. Biaxial stretching of the as-extruded multilayer films induced formation of highly oriented fibrillar crystals in both P(VDF-HFP) and PET, resulting in improved dielectric properties with respect to the unstretched films. First, the parallel orientation of PVDF crystals reduced the dielectric loss from the αc relaxation in α crystals. Second, biaxial stretching constrained the amorphous phase in P(VDF-HFP) and thus the migrational loss from impurity ions was reduced. Third, biaxial stretching induced a significant amount of rigid amorphous phase in PET, further enhancing the breakdown strength of multilayer films. Due to the synergistic effects of improved interfacial adhesion and biaxial orientation, the PET/PMMA/P(VDF-HFP) 65-layer films with 8 vol % PMMA exhibited optimal dielectric properties with an energy density of 17.4 J/cm(3) at breakdown and the lowest dielectric loss. These three-component multilayer films are promising for future high-energy-density film capacitor applications.

Numerical Development

Science.gov (United States)

Siegler, Robert S.; Braithwaite, David W.

2016-01-01

In this review, we attempt to integrate two crucial aspects of numerical development: learning the magnitudes of individual numbers and learning arithmetic. Numerical magnitude development involves gaining increasingly precise knowledge of increasing ranges and types of numbers: from non-symbolic to small symbolic numbers, from smaller to larger…

Numerical Optimization in Microfluidics

DEFF Research Database (Denmark)

Jensen, Kristian Ejlebjærg

2017-01-01

Numerical modelling can illuminate the working mechanism and limitations of microfluidic devices. Such insights are useful in their own right, but one can take advantage of numerical modelling in a systematic way using numerical optimization. In this chapter we will discuss when and how numerical...... optimization is best used....

Simultaneous localization of MLL, AF4 and ENL genes in interphase nuclei by 3D-FISH: MLL translocation revisited

Directory of Open Access Journals (Sweden)

Sun Jian-Sheng

2006-01-01

Full Text Available Abstract Background Haematological cancer is characterised by chromosomal translocation (e.g. MLL translocation in acute leukaemia and two models have been proposed to explain the origins of recurrent reciprocal translocation. The first, established from pairs of translocated genes (such as BCR and ABL, considers the spatial proximity of loci in interphase nuclei (static "contact first" model. The second model is based on the dynamics of double strand break ends during repair processes (dynamic "breakage first" model. Since the MLL gene involved in 11q23 translocation has more than 40 partners, the study of the relative positions of the MLL gene with both the most frequent partner gene (AF4 and a less frequent partner gene (ENL, should elucidate the MLL translocation mechanism. Methods Using triple labeling 3D FISH experiments, we have determined the relative positions of MLL, AF4 and ENL genes, in two lymphoblastic and two myeloid human cell lines. Results In all cell lines, the ENL gene is significantly closer to the MLL gene than the AF4 gene (with P value loci would indicate a greater probability of the occurrence of t(11;19(q23;p13.3 compared to t(4;11(q21;q23. However this is in contradiction to the epidemiology of 11q23 translocation. Conclusion The simultaneous multi-probe hybridization in 3D-FISH is a new approach in addressing the correlation between spatial proximity and occurrence of translocation. Our observations are not consistent with the static "contact first" model of translocation. The recently proposed dynamic "breakage first" model offers an attractive alternative explanation.

Hindi Numerals.

Science.gov (United States)

Bright, William

In most languages encountered by linguists, the numerals, considered as a paradigmatic set, constitute a morpho-syntactic problem of only moderate complexity. The Indo-Aryan language family of North India, however, presents a curious contrast. The relatively regular numeral system of Sanskrit, as it has developed historically into the modern…

Methods of numerical relativity

International Nuclear Information System (INIS)

Piran, T.

1983-01-01

Numerical Relativity is an alternative to analytical methods for obtaining solutions for Einstein equations. Numerical methods are particularly useful for studying generation of gravitational radiation by potential strong sources. The author reviews the analytical background, the numerical analysis aspects and techniques and some of the difficulties involved in numerical relativity. (Auth.)

Grete Kellenberger-Gujer: Molecular biology research pioneer.

Science.gov (United States)

Citi, Sandra; Berg, Douglas E

2016-01-01

Grete Kellenberger-Gujer was a Swiss molecular biologist who pioneered fundamental studies of bacteriophage in the mid-20(th) century at the University of Geneva. Her life and career stories are reviewed here, focusing on her fundamental contributions to our early understanding of phage biology via her insightful analyses of phenomena such as the lysogenic state of a temperate phage (λ), genetic recombination, radiation's in vivo consequences, and DNA restriction-modification; on her creative personality and interactions with peers; and how her academic advancement was affected by gender, societal conditions and cultural attitudes of the time. Her story is important scientifically, putting into perspective features of the scientific community from just before the molecular biology era started through its early years, and also sociologically, in illustrating the numerous "glass ceilings" that, especially then, often hampered the advancement of creative women.

A novel numerical model to predict the morphological behavior of magnetic liquid marbles using coarse grained molecular dynamics concepts

Science.gov (United States)

Polwaththe-Gallage, Hasitha-Nayanajith; Sauret, Emilie; Nguyen, Nam-Trung; Saha, Suvash C.; Gu, YuanTong

2018-01-01

Liquid marbles are liquid droplets coated with superhydrophobic powders whose morphology is governed by the gravitational and surface tension forces. Small liquid marbles take spherical shapes, while larger liquid marbles exhibit puddle shapes due to the dominance of gravitational forces. Liquid marbles coated with hydrophobic magnetic powders respond to an external magnetic field. This unique feature of magnetic liquid marbles is very attractive for digital microfluidics and drug delivery systems. Several experimental studies have reported the behavior of the liquid marbles. However, the complete behavior of liquid marbles under various environmental conditions is yet to be understood. Modeling techniques can be used to predict the properties and the behavior of the liquid marbles effectively and efficiently. A robust liquid marble model will inspire new experiments and provide new insights. This paper presents a novel numerical modeling technique to predict the morphology of magnetic liquid marbles based on coarse grained molecular dynamics concepts. The proposed model is employed to predict the changes in height of a magnetic liquid marble against its width and compared with the experimental data. The model predictions agree well with the experimental findings. Subsequently, the relationship between the morphology of a liquid marble with the properties of the liquid is investigated. Furthermore, the developed model is capable of simulating the reversible process of opening and closing of the magnetic liquid marble under the action of a magnetic force. The scaling analysis shows that the model predictions are consistent with the scaling laws. Finally, the proposed model is used to assess the compressibility of the liquid marbles. The proposed modeling approach has the potential to be a powerful tool to predict the behavior of magnetic liquid marbles serving as bioreactors.

Quantum molecular dynamics: Numerical methods and physical study of the structure, thermodynamics, stability and fragmentation of sodium metallic clusters

International Nuclear Information System (INIS)

Blaise, Philippe

1998-01-01

The aim of this thesis is to study metallic sodium clusters by numerical simulation. We have developed two ab initio molecular dynamics programs within the formalism of density functional theory. The first is based on the semi-classical extended Thomas-Fermi approach. We use a real-space grid and a Car-Parrinello-like scheme. The computational cost is O(N), and we have built a pseudopotential that speeds up the calculations. By neglecting quantum shell effects, we are able to study a very large set of clusters. We show that sodium cluster energies fit well a liquid drop formula, by adjusting a few parameters. We have investigated breathing modes, surface oscillations and the net charge density. We have shown that the surface energy varies strongly with temperature, and that clusters have a lower melting point than bulk material. We have calculated fission barriers by a constraint method. The second program is based on the quantum Kohn-Sham approach. We use a real-space grid, and combine a generalized Broyden scheme for assuring self-consistency with an iterative Davidson-Lanczos algorithm for solving the Eigen-problem. The cost of the method is much higher. First of all, we have calculated some stable structures for small clusters and their energetics. We obtained very good agreement with previous works. Then, we have investigated highly charged cluster dynamics. We have identified a chaotic fission process. For high fissility systems, we observe a multi-fragmentation dynamics and we find preferential emission of monomers on a characteristic time scale less than a pico-second. This has been simulated for the first time, with the help of our adaptive grid method which follows each fragment as they move apart during the fragmentation. (author)

Radiopharmaceuticals: nanoparticles like multi-functional systems for the obtaining in vivo of molecular images

International Nuclear Information System (INIS)

Ferro F, G.; Ramirez de la Cruz, F. M.; Ocampo G, B. E.; Morales A, E.; Santos C, C. L.; Mendoza S, A. N.

2010-01-01

The techniques of obtaining direct or indirect molecular images detect and register the space-temporary distribution of molecular or cellular processes for biochemical, biological, diagnostic and therapeutic applications. The advanced techniques of image like the nuclear magnetic resonance, the single photon emission computed tomography, the positron emission tomography and the images of optic fluorescence have been used successfully to detect these processes. On the other hand, the utility of the nanoparticles for any application is dependent of the physicochemical properties that present, being possible to modify their surface when making them react with different biomolecules what allows the formation of conjugates with specific molecular recognition. The joint of various protein molecules, peptides or oligonucleotides to the surface of a nanoparticle produce a multi-functional system able to increase the multivalent joints from the nanoparticles-biomolecules to their receivers for the obtaining of molecular images in vivo. The peptides stimulate, regulate or inhibit numerous functions of the life, acting mainly as information transmitters and activity coordinators of several tissues in the organism. The receivers of regulator peptides are over represented in numerous types of cancer cells and they are protein structures. These receivers have been used as white molecular of marked peptides, to locate primary malignant tumors and their metastasis, using the diagnostic techniques of molecular image mentioned above, which consist basically on the radio peptides use and conjugated peptides to fluoro chromes, to metallic nanoparticles and nano crystals. A summary of the work is presented carried out by the personnel of the Radio-active Materials and Chemistry Departments of the Instituto Nacional de Investigaciones Nucleares in this field. (Author)

Multiscale molecular dynamics using the matched interface and boundary method

International Nuclear Information System (INIS)

Geng Weihua; Wei, G.W.

2011-01-01

The Poisson-Boltzmann (PB) equation is an established multiscale model for electrostatic analysis of biomolecules and other dielectric systems. PB based molecular dynamics (MD) approach has a potential to tackle large biological systems. Obstacles that hinder the current development of PB based MD methods are concerns in accuracy, stability, efficiency and reliability. The presence of complex solvent-solute interface, geometric singularities and charge singularities leads to challenges in the numerical solution of the PB equation and electrostatic force evaluation in PB based MD methods. Recently, the matched interface and boundary (MIB) method has been utilized to develop the first second order accurate PB solver that is numerically stable in dealing with discontinuous dielectric coefficients, complex geometric singularities and singular source charges. The present work develops the PB based MD approach using the MIB method. New formulation of electrostatic forces is derived to allow the use of sharp molecular surfaces. Accurate reaction field forces are obtained by directly differentiating the electrostatic potential. Dielectric boundary forces are evaluated at the solvent-solute interface using an accurate Cartesian-grid surface integration method. The electrostatic forces located at reentrant surfaces are appropriately assigned to related atoms. Extensive numerical tests are carried out to validate the accuracy and stability of the present electrostatic force calculation. The new PB based MD method is implemented in conjunction with the AMBER package. MIB based MD simulations of biomolecules are demonstrated via a few example systems.

Numerical study and modeling of turbulence modulation in a sheet flow burdened with particulates; Etude numerique et modelisation de la modulation de la turbulence dans un ecoulement de nappe chargee en particules

Energy Technology Data Exchange (ETDEWEB)

Vermorel, O

2003-11-15

This work is devoted to the numerical and theoretical study of turbulence modulation by particles using direct numerical simulation for the continuous phase coupled with a Lagrangian prediction of trajectories of discrete particles. The configuration corresponds to a slab of particles injected at high velocity into an isotropic decaying turbulence. The motion of a particle is supposed to be governed only by the drag force. The particle mass loading is large so that momentum exchange between particles and fluid results in a significant modulation of the turbulence. Collisions are neglected. The momentum transfer between particles and gas causes a strong acceleration of the gas in the slab. In the periphery of the slab, the turbulence is enhanced due to the production by the mean gas velocity gradients. The analysis of the interphase transfer terms in the gas turbulent kinetic energy equation shows that the direct effect of the particles is to damp the turbulence in the core of the slab but to enhance it in the periphery. This last effect is due to a strong correlation between the particle distribution and the instantaneous gas velocity. Another issue concerns the k-{epsilon} model and the validity of its closure assumptions in two phase flows. A new eddy viscosity expression, function of particle parameters, is used to model the Reynolds stress tensor. The modelling of the gas turbulent dissipation rate is questioned. A two-phase Langevin equation is also tested to model drift velocity and fluid-particles velocity covariance equations. (author)

International bulletin on atomic and molecular data for fusion. No. 48

International Nuclear Information System (INIS)

1994-10-01

This bulletin provides atomic and molecular data references relevant to thermonuclear fusion research and technology. In part I the indexing of the papers is given separately for (i) structure and spectra (energy levels, wavelengths; transition probabilities, oscillator strengths; interatomic potentials), (ii) atomic and molecular collisions (photon collisions, electron collisions, heavy particle collisions), and (iii) surface interactions (sputtering, surface damage, blistering, flaking, arcing, chemical reactions). Part II contains the bibliographic data for the above listed topics and for plasma composition and impurities, plasma heating, cooling and fuelling, high energy laser- and beam- matter interaction, bibliographic and numerical data collections, and on interaction of atomic particles with fields. Also included are sections on atomic and molecular data needs for fusion research and on news about ALADDIN (A Labelled Atomic Data Interface) and evaluated-data bases

Finger-Based Numerical Skills Link Fine Motor Skills to Numerical Development in Preschoolers.

Science.gov (United States)

Suggate, Sebastian; Stoeger, Heidrun; Fischer, Ursula

2017-12-01

Previous studies investigating the association between fine-motor skills (FMS) and mathematical skills have lacked specificity. In this study, we test whether an FMS link to numerical skills is due to the involvement of finger representations in early mathematics. We gave 81 pre-schoolers (mean age of 4 years, 9 months) a set of FMS measures and numerical tasks with and without a specific finger focus. Additionally, we used receptive vocabulary and chronological age as control measures. FMS linked more closely to finger-based than to nonfinger-based numerical skills even after accounting for the control variables. Moreover, the relationship between FMS and numerical skill was entirely mediated by finger-based numerical skills. We concluded that FMS are closely related to early numerical skill development through finger-based numerical counting that aids the acquisition of mathematical mental representations.

Multiscale modeling of complex molecular structure and dynamics with MBN Explorer

CERN Document Server

Solov’yov, Ilia A; Solov’yov, Andrey V

2017-01-01

This book introduces readers to MesoBioNano (MBN) Explorer – a multi-purpose software package designed to model molecular systems at various levels of size and complexity. In addition, it presents a specially designed multi-task toolkit and interface – the MBN Studio – which enables the set-up of input files, controls the simulations, and supports the subsequent visualization and analysis of the results obtained. The book subsequently provides a systematic description of the capabilities of this universal and powerful software package within the framework of computational molecular science, and guides readers through its applications in numerous areas of research in bio- and chemical physics and material science – ranging from the nano- to the meso-scale. MBN Explorer is particularly suited to computing the system’s energy, to optimizing molecular structure, and to exploring the various facets of molecular and random walk dynamics. The package allows the use of a broad variety of interatomic potenti...

INTER-PHASE CONTACTS IN BITUMEN-MINERAL SYSTEMS AND THEIR STRENGTHENING

Directory of Open Access Journals (Sweden)

Ya. N. Kovalev

2014-01-01

Full Text Available Presently bitumen-mineral materials (including asphalt-concrete comprise nearly 98 % for construction of expensive road pavement. Large resources of local minerals (quartz sand and industrial wastes in the form of used molding sand (foundry by-product are widely applied for reduction of their cost. Such approach is economically and ecologically reasonable but it requires its justification because an adhesion interaction in the bitumen-quartz substrate system (with SiO2 more than 95 % is rather poor in natural state and due to water action it is still more decreasing. In this connection an objective necessity arises to modify significantly technology of bitumen-mineral compositions for ensuring reliability of road pavements while using silicon components.All the ideas pertaining to strengthening of adhesion bonds in the “quartz mineral substrate - bitumen” system are traditionally of physical and chemical nature and they presuppose mainly usage of colloidal chemistry methods. The paper considers the matter on the basis of molecular kinetic theory of matter taking into account the fact that there is absence of generally accepted calculations for intermolecular interactions of components in the SiO2 - organic matrix material system.As a theoretical supposition the following well-known regulatory principle in physics is used: as every atom or molecular have its own electromagnetic field then action of external electromagnetic fields initiates their interaction that leads to excitement of electrons, deformations and rupture of chemical bonds. Literature analysis shows that the existing electric bonds between components of the SiO2 - organic matrix material system provide the possibility to apply various electro-physical methods having an effect on these components with the purpose to strengthen their adhesion interaction.The paper investigates matters for determination of bond energy during physical adsorption and adhesion in the SiO2 - organic

Hsp90 molecular chaperone: structure, functions and participation in cardio-vascular pathologies

Directory of Open Access Journals (Sweden)

Kroupskaya I. V.

2009-10-01

Full Text Available The review is devoted to the analysis of structural and functional properties of molecular chaperon Hsp90. Hsp90 is a representative of highly widespread family of heat shock proteins. The protein is found in eubacteria and all branches of eukarya, but it is apparently absent in archaea. It is one of key regulators of numerous signalling pathways, cell growth and development, apoptosis, induction of autoimmunity, and progression of heart failure. The full functional activity of Hsp90 shows up in a complex with other molecular chaperones and co-chaperones. Molecular interactions between chaperones, different signalling proteins and protein-partners are highly crucial for the normal functioning of signalling pathways and their destruction causes an alteration in the cell physiology up to its death.

Molecular detection by active Fano-sensor

Energy Technology Data Exchange (ETDEWEB)

Tao, Yifei; Guo, Zhongyi [School of Computer and Information, Hefei University of Technology, Hefei, 230009 (China)

2017-04-15

The optical properties and sensing performances of the molecular sensors based on plasmonic Fano-resonance (PFR) nanostructures have been numerically investigated in detail. The on-resonance sensor, in which the Fano-resonance position is overlapping with the absorption-band of the detected molecules perfectly, reveals a powerful ability to detect the molecules with a low concentration or thin thickness. By the bias-modulation of a single-layer graphene, the Fano-resonance position of the nanostructures can be tuned effectively. On being modulated properly, the PFR sensor shows an ultrahigh performance because of the unprecedentedly high overlap of the Fano-resonance position with the absorption-band of molecules, which is enabling superior signal strength in the molecular detections based on their vibrational fingerprints. Our proposed strategy may enable the development of dynamic sensors and open exciting prospects for bio-sensing. (copyright 2017 by WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Free Software Development. 3. Numerical Description of Soft Acid with Soft Base Titration

OpenAIRE

Lorentz JÄNTSCHI; Horea Iustin NAŞCU

2002-01-01

The analytical methods of qualitative and quantitative determination of ions in solutions are very flexible to automation. The present work is focus on modeling the process of titration and presents a numerical simulation of acid-base titration. A PHP program to compute all iterations in titration process that solves a 3th rank equation to find value of pH for was built and is available through http internet protocol at the address: http://vl.academicdirect.org/molecular_dynamics/ab_titra...

Representation of Numerical and Non-Numerical Order in Children

Science.gov (United States)

Berteletti, Ilaria; Lucangeli, Daniela; Zorzi, Marco

2012-01-01

The representation of numerical and non-numerical ordered sequences was investigated in children from preschool to grade 3. The child's conception of how sequence items map onto a spatial scale was tested using the Number-to-Position task (Siegler & Opfer, 2003) and new variants of the task designed to probe the representation of the alphabet…

Parallel computing and molecular dynamics of biological membranes

International Nuclear Information System (INIS)

La Penna, G.; Letardi, S.; Minicozzi, V.; Morante, S.; Rossi, G.C.; Salina, G.

1998-01-01

In this talk I discuss the general question of the portability of molecular dynamics codes for diffusive systems on parallel computers of the APE family. The intrinsic single precision of the today available platforms does not seem to affect the numerical accuracy of the simulations, while the absence of integer addressing from CPU to individual nodes puts strong constraints on possible programming strategies. Liquids can be satisfactorily simulated using the ''systolic'' method. For more complex systems, like the biological ones at which we are ultimately interested in, the ''domain decomposition'' approach is best suited to beat the quadratic growth of the inter-molecular computational time with the number of atoms of the system. The promising perspectives of using this strategy for extensive simulations of lipid bilayers are briefly reviewed. (orig.)

Separation of molecular hydrogen isotope mixtures using zeolite NaX-3M

International Nuclear Information System (INIS)

Polevoj, A.S.; Yudin, I.P.

1984-01-01

The components of transfer unit height (TUH) at separation of the H 2 -D 2 mixture using zeolite NaX-3M in the countercurrent column are determined. It is shown that the interphase isotopic exchange in the column is limited by gaseous diffusion in sorbent primary pores. On the basis of the TUH dependence the value of the hydrogen diffusion coefficient in primary pores of NaX-3M zeolite equal at 77 K and 87.3 K, respectively, approximately 1.09x10 -15 and approximately 1.69x10 -15 m 2 /s is calculated

Small Galactic H II regions. II. The molecular clouds and star formation

International Nuclear Information System (INIS)

Hunter, D.A.; Thronson, H.A. Jr.; Wilton, C.

1990-01-01

CO maps of molecular clouds associated with 11 small Galactic H II regions are presented and compared with IR images obtained by IRAS. The molecular masses of the clouds are computed and compared with the masses of the stellar content. The mapped clouds have masses of 1000-60,000 solar and are typical of the more numerous, smaller Galactic molecular clouds. All of the clouds have recently made massive OB stars, and many have complex spatial and kinematic structures. The coincidence of IRAS sources and CO peaks suggests that many of the clouds have sites of star formation other than the optically visible H II region. Star-formation efficiencies are uncertain, with values for the clouds ranging from 0.02 to 0.6 with an average value of 0.2. There is no trend of the upper stellar mass limit with Galactic radius and with molecular cloud mass. 53 refs

Reduction of the Glauber amplitude for electron impact rotational excitation of quadrupolar molecular ions

International Nuclear Information System (INIS)

Mathur, K.C.; Gupta, G.P.; Pundir, R.S.

1981-06-01

A reduction of the Glauber amplitude for the rotational excitation of pure quadrupolar molecular ions by electron impact is presented in a form suitable for numerical evaluation. The differential cross-section is expressed in terms of one dimensional integrals over impact parameter. (author)

Molecular genetic diversity of Punica granatum L. (pomegranate) as revealed by microsatellite DNA markers

Science.gov (United States)

Pomegranate (Punica granatum L.) is one of the oldest known edible fruits and more and more it arouse interest of scientific community given its numerous biological activities. However, information about its genetic resources and characterization using reliable molecular markers are still scarce. In...

How many molecular subtypes? Implications of the unique tumor principle in personalized medicine.

Science.gov (United States)

Ogino, Shuji; Fuchs, Charles S; Giovannucci, Edward

2012-07-01

Cancers are complex multifactorial diseases. For centuries, conventional organ-based classification system (i.e., breast cancer, lung cancer, colon cancer, colorectal cancer, prostate cancer, lymphoma, leukemia, and so on) has been utilized. Recently, molecular diagnostics has become an essential component in clinical decision-making. However, tumor evolution and behavior cannot accurately be predicted, despite numerous research studies reporting promising tumor biomarkers. To advance molecular diagnostics, a better understanding of intratumor and intertumor heterogeneity is essential. Tumor cells interact with the extracellular matrix and host non-neoplastic cells in the tumor microenvironment, which is influenced by genomic variation, hormones, and dietary, lifestyle and environmental exposures, implicated by molecular pathological epidemiology. Essentially, each tumor possesses its own unique characteristics in terms of molecular make-up, tumor microenvironment and interactomes within and between neoplastic and host cells. Starting from the unique tumor concept and paradigm, we can better classify tumors by molecular methods, and move closer toward personalized cancer medicine and prevention.

Nonlinear Hamiltonian mechanics applied to molecular dynamics theory and computational methods for understanding molecular spectroscopy and chemical reactions

CERN Document Server

Farantos, Stavros C

2014-01-01

This brief presents numerical methods for describing and calculating invariant phase space structures, as well as solving the classical and quantum equations of motion for polyatomic molecules. Examples covered include simple model systems to realistic cases of molecules spectroscopically studied. Vibrationally excited and reacting molecules are nonlinear dynamical systems, and thus, nonlinear mechanics is the proper theory to elucidate molecular dynamics by investigating invariant structures in phase space. Intramolecular energy transfer, and the breaking and forming of a chemical bond have now found a rigorous explanation by studying phase space structures.

Genetic organization of interphase chromosome bands and interbands in Drosophila melanogaster.

Science.gov (United States)

Zhimulev, Igor F; Zykova, Tatyana Yu; Goncharov, Fyodor P; Khoroshko, Varvara A; Demakova, Olga V; Semeshin, Valeriy F; Pokholkova, Galina V; Boldyreva, Lidiya V; Demidova, Darya S; Babenko, Vladimir N; Demakov, Sergey A; Belyaeva, Elena S

2014-01-01

Drosophila melanogaster polytene chromosomes display specific banding pattern; the underlying genetic organization of this pattern has remained elusive for many years. In the present paper, we analyze 32 cytology-mapped polytene chromosome interbands. We estimated molecular locations of these interbands, described their molecular and genetic organization and demonstrate that polytene chromosome interbands contain the 5' ends of housekeeping genes. As a rule, interbands display preferential "head-to-head" orientation of genes. They are enriched for "broad" class promoters characteristic of housekeeping genes and associate with open chromatin proteins and Origin Recognition Complex (ORC) components. In two regions, 10A and 100B, coding sequences of genes whose 5'-ends reside in interbands map to constantly loosely compacted, early-replicating, so-called "grey" bands. Comparison of expression patterns of genes mapping to late-replicating dense bands vs genes whose promoter regions map to interbands shows that the former are generally tissue-specific, whereas the latter are represented by ubiquitously active genes. Analysis of RNA-seq data (modENCODE-FlyBase) indicates that transcripts from interband-mapping genes are present in most tissues and cell lines studied, across most developmental stages and upon various treatment conditions. We developed a special algorithm to computationally process protein localization data generated by the modENCODE project and show that Drosophila genome has about 5700 sites that demonstrate all the features shared by the interbands cytologically mapped to date.

Genetic organization of interphase chromosome bands and interbands in Drosophila melanogaster.

Directory of Open Access Journals (Sweden)

Igor F Zhimulev

Full Text Available Drosophila melanogaster polytene chromosomes display specific banding pattern; the underlying genetic organization of this pattern has remained elusive for many years. In the present paper, we analyze 32 cytology-mapped polytene chromosome interbands. We estimated molecular locations of these interbands, described their molecular and genetic organization and demonstrate that polytene chromosome interbands contain the 5' ends of housekeeping genes. As a rule, interbands display preferential "head-to-head" orientation of genes. They are enriched for "broad" class promoters characteristic of housekeeping genes and associate with open chromatin proteins and Origin Recognition Complex (ORC components. In two regions, 10A and 100B, coding sequences of genes whose 5'-ends reside in interbands map to constantly loosely compacted, early-replicating, so-called "grey" bands. Comparison of expression patterns of genes mapping to late-replicating dense bands vs genes whose promoter regions map to interbands shows that the former are generally tissue-specific, whereas the latter are represented by ubiquitously active genes. Analysis of RNA-seq data (modENCODE-FlyBase indicates that transcripts from interband-mapping genes are present in most tissues and cell lines studied, across most developmental stages and upon various treatment conditions. We developed a special algorithm to computationally process protein localization data generated by the modENCODE project and show that Drosophila genome has about 5700 sites that demonstrate all the features shared by the interbands cytologically mapped to date.

The Life Cycle of Centrioles

OpenAIRE

Hatch, E.; Stearns, T.

2010-01-01

Centrioles organize the centrosome and nucleate the ciliary axoneme, and the centriole life cycle has many parallels to the chromosome cycle. The centriole cycle in animals begins at fertilization with the contribution of two centrioles by the male gamete. In the ensuing cell cycles, the duplication of centrioles is controlled temporally, spatially, and numerically. As a consequence of the duplication mechanism, the two centrioles in a typical interphase cell are of different ages and have di...

Simultaneous localization of MLL, AF4 and ENL genes in interphase nuclei by 3D-FISH: MLL translocation revisited

International Nuclear Information System (INIS)

Gué, Michaël; Sun, Jian-Sheng; Boudier, Thomas

2006-01-01

Haematological cancer is characterised by chromosomal translocation (e.g. MLL translocation in acute leukaemia) and two models have been proposed to explain the origins of recurrent reciprocal translocation. The first, established from pairs of translocated genes (such as BCR and ABL), considers the spatial proximity of loci in interphase nuclei (static 'contact first' model). The second model is based on the dynamics of double strand break ends during repair processes (dynamic 'breakage first' model). Since the MLL gene involved in 11q23 translocation has more than 40 partners, the study of the relative positions of the MLL gene with both the most frequent partner gene (AF4) and a less frequent partner gene (ENL), should elucidate the MLL translocation mechanism. Using triple labeling 3D FISH experiments, we have determined the relative positions of MLL, AF4 and ENL genes, in two lymphoblastic and two myeloid human cell lines. In all cell lines, the ENL gene is significantly closer to the MLL gene than the AF4 gene (with P value < 0.0001). According to the static 'contact first' model of the translocation mechanism, a minimal distance between loci would indicate a greater probability of the occurrence of t(11;19)(q23;p13.3) compared to t(4;11)(q21;q23). However this is in contradiction to the epidemiology of 11q23 translocation. The simultaneous multi-probe hybridization in 3D-FISH is a new approach in addressing the correlation between spatial proximity and occurrence of translocation. Our observations are not consistent with the static 'contact first' model of translocation. The recently proposed dynamic 'breakage first' model offers an attractive alternative explanation

Designs of Plasmonic Metamasks for Photopatterning Molecular Orientations in Liquid Crystals

Directory of Open Access Journals (Sweden)

Yubing Guo

2016-12-01

Full Text Available Aligning liquid crystal (LC molecules into spatially non-uniform orientation patterns is central to the functionalities of many emerging LC devices. Recently, we developed a new projection photopatterning technique by using plasmonic metamasks (PMMs, and demonstrated high-resolution and high-throughput patterning of molecular orientations into arbitrary patterns. Here we present comparisons between two different types of metamask designs: one based on curvilinear nanoslits in metal films; the other based on rectangular nanoapertures in metal films. By using numerical simulations and experimental studies, we show that the PMMs based on curvilinear nanoslits exhibit advantages in their broadband and high optical transmission, while face challenges in mask designing for arbitrary molecular orientations. In contrast, the PMMs based on nanoapertures, though limited in optical transmission, present the great advantage of allowing for patterning arbitrary molecular orientation fields.

Morphological evolution of carbon nanofibers encapsulating SnCo alloys and its effect on growth of the solid electrolyte interphase layer.

Science.gov (United States)

Shin, Jungwoo; Ryu, Won-Hee; Park, Kyu-Sung; Kim, Il-Doo

2013-08-27

Two distinctive one-dimensional (1-D) carbon nanofibers (CNFs) encapsulating irregularly and homogeneously segregated SnCo nanoparticles were synthesized via electrospinning of polyvinylpyrrolidone (PVP) and polyacrylonitrile (PAN) polymers containing Sn-Co acetate precursors and subsequent calcination in reducing atmosphere. CNFs synthesized with PVP, which undergoes structural degradation of the polymer during carbonization processes, exhibited irregular segregation of heterogeneous alloy particles composed of SnCo, Co3Sn2, and SnO with a size distribution of 30-100 nm. Large and exposed multiphase SnCo particles in PVP-driven amorphous CNFs (SnCo/PVP-CNFs) kept decomposing liquid electrolyte and were partly detached from CNFs during cycling, leading to a capacity fading at the earlier cycles. The closer study of solid electrolyte interphase (SEI) layers formed on the CNFs reveals that the gradual growth of fiber radius due to continuous increment of SEI layer thickness led to capacity fading. In contrast, SnCo particles in PAN-driven CNFs (SnCo/PAN-CNFs) showed dramatically reduced crystallite sizes (<10 nm) of single phase SnCo nanoparticles which were entirely embedded in dense, semicrystalline, and highly conducting 1-D carbon matrix. The growth of SEI layer was limited and saturated during cycling. As a result, SnCo/PAN-CNFs showed much improved cyclability (97.9% capacity retention) and lower SEI layer thickness (86 nm) after 100 cycles compared to SnCo/PVP-CNFs (capacity retention, 71.9%; SEI layer thickness, 593 nm). This work verifies that the thermal behavior of carbon precursor is highly responsible for the growth mechanism of SEI layer accompanied with particles detachment and cyclability of alloy particle embedded CNFs.

Calculating effective diffusivities in the limit of vanishing molecular diffusion

International Nuclear Information System (INIS)

Pavliotis, G.A.; Stuart, A.M.; Zygalakis, K.C.

2009-01-01

In this paper we study the problem of the numerical calculation (by Monte Carlo methods) of the effective diffusivity for a particle moving in a periodic divergent-free velocity field, in the limit of vanishing molecular diffusion. In this limit traditional numerical methods typically fail, since they do not represent accurately the geometry of the underlying deterministic dynamics. We propose a stochastic splitting method that takes into account the volume-preserving property of the equations of motion in the absence of noise, and when inertial effects can be neglected. An extension of the method is then proposed for the cases where the noise has a non-trivial time-correlation structure and when inertial effects cannot be neglected. The method of modified equations is used to explain failings of Euler-based methods. The new stochastic geometric integrators are shown to outperform standard Euler-based integrators. Various asymptotic limits of physical interest are investigated by means of numerical experiments, using the new integrators

Second-harmonic generation circular dichroism spectroscopy from tripod-like chiral molecular films

International Nuclear Information System (INIS)

Wang Xiao-Ou; Chen Li-An; Chen Li-Xue; Sun Xiu-Dong; Li Jun-Qing; Li Chun-Fei

2010-01-01

The second-harmonic generation (SHG) circular dichroism in the light of reflection from chiral films of tripod-like chiral molecules is investigated. The expressions of the second-harmonic generation circular dichroism are derived from our presented three-coupled-oscillator model for the tripod-like chiral molecules. Spectral dependence of the circular dichroism of SHG from film surface composed of tripod-like chiral molecules is simulated numerically and analysed. Influence of chiral parameters on the second-harmonic generation circular dichroism spectrum in chiral films is studied. The result shows that the second-harmonic generation circular dichroism is a sensitive method of detecting chirality compared with the ordinary circular dichroism in linear optics. All of our work indicates that the classical molecular models are very effective to explain the second-harmonic generation circular dichroism of chiral molecular system. The classical molecular model theory can give us a clear physical picture and brings us very instructive information about the link between the molecular configuration and the nonlinear processes

Numerical solver of the time-dependent Schroedinger equation with Coulomb singularities

International Nuclear Information System (INIS)

Gordon, Ariel; Jirauschek, Christian; Kaertner, Franz X.

2006-01-01

This paper addresses a very fundamental and important problem in the numerical analysis of atomic and molecular systems: How to discretize Hamiltonians with divergent potential terms, such as Coulomb singularities. At the point of a Coulomb singularity, the wave function cannot be described by a Taylor series expansion, which results in problems when standard discretization schemes are used. We propose using the known asymptotic form of the wave function near the singularity instead of the (nonexistent) Taylor series. This principle, namely discretization by asymptotic behavior correspondence (ABC), is employed in this paper for obtaining grid-discretizations for the Coulomb potential in Cartesian, cylindrical and spherical coordinate systems. We show that computations with the ABC discretization are faster and more precise than with a naive discretization by orders of magnitude. The ABC discretization is well suited for the standard numerical time propagators, such as the Crank-Nicholson, Peaceman-Rachford, and leapfrog schemes. We use the latter, since it is faster and has the same order of accuracy. The leapfrog scheme is generalized to allow absorbing potentials at the grid boundaries

Numerical distance protection

CERN Document Server

Ziegler, Gerhard

2011-01-01

Distance protection provides the basis for network protection in transmission systems and meshed distribution systems. This book covers the fundamentals of distance protection and the special features of numerical technology. The emphasis is placed on the application of numerical distance relays in distribution and transmission systems.This book is aimed at students and engineers who wish to familiarise themselves with the subject of power system protection, as well as the experienced user, entering the area of numerical distance protection. Furthermore it serves as a reference guide for s

Numerical methods using Matlab

CERN Document Server

Lindfield, George

2012-01-01

Numerical Methods using MATLAB, 3e, is an extensive reference offering hundreds of useful and important numerical algorithms that can be implemented into MATLAB for a graphical interpretation to help researchers analyze a particular outcome. Many worked examples are given together with exercises and solutions to illustrate how numerical methods can be used to study problems that have applications in the biosciences, chaos, optimization, engineering and science across the board. Numerical Methods using MATLAB, 3e, is an extensive reference offering hundreds of use

Molecular Entropy, Thermal Efficiency, and Designing of Working Fluids for Organic Rankine Cycles

Science.gov (United States)

Wang, Jingtao; Zhang, Jin; Chen, Zhiyou

2012-06-01

A shortage of fossil energy sources boosts the utilization of renewable energy. Among numerous novel techniques, recovering energy from low-grade heat sources through power generation via organic Rankine cycles (ORCs) is one of the focuses. Properties of working fluids are crucial for the ORC's performance. Many studies have been done to select proper working fluids or to design new working fluids. However, no researcher has systematically investigated the relationship between molecular structures and thermal efficiencies of various working fluids for an ideal ORC. This paper has investigated the interrelations of molecular structures, molecular entropies, and thermal efficiencies of various working fluids for an ideal ORC. By calculating thermal efficiencies and molecular entropies, we find that the molecular entropy is the most appropriate thermophysical property of a working fluid to determine how much energy can be converted into work and how much cannot in a system. Generally speaking, working fluids with low entropies will generally have high thermal efficiency for an ideal ORC. Based on this understanding, the direct interrelations of molecular structures and entropies provide an explicit interrelation between molecular structures and thermal efficiencies, and thus provide an insightful direction for molecular design of novel working fluids for ORCs.

Cellular, molecular and functional characterisation of YAC transgenic mouse models of Friedreich ataxia.

Directory of Open Access Journals (Sweden)

Sara Anjomani Virmouni

Full Text Available Friedreich ataxia (FRDA is an autosomal recessive neurodegenerative disorder, caused by a GAA repeat expansion mutation within intron 1 of the FXN gene. We have previously established and performed preliminary characterisation of several human FXN yeast artificial chromosome (YAC transgenic FRDA mouse models containing GAA repeat expansions, Y47R (9 GAA repeats, YG8R (90 and 190 GAA repeats and YG22R (190 GAA repeats.We now report extended cellular, molecular and functional characterisation of these FXN YAC transgenic mouse models. FXN transgene copy number analysis of the FRDA mice demonstrated that the YG22R and Y47R lines each have a single copy of the FXN transgene while the YG8R line has two copies. Single integration sites of all transgenes were confirmed by fluorescence in situ hybridisation (FISH analysis of metaphase and interphase chromosomes. We identified significant functional deficits, together with a degree of glucose intolerance and insulin hypersensitivity, in YG8R and YG22R FRDA mice compared to Y47R and wild-type control mice. We also confirmed increased somatic GAA repeat instability in the cerebellum and brain of YG22R and YG8R mice, together with significantly reduced levels of FXN mRNA and protein in the brain and liver of YG8R and YG22R compared to Y47R.Together these studies provide a detailed characterisation of our GAA repeat expansion-based YAC transgenic FRDA mouse models that will help investigations of FRDA disease mechanisms and therapy.

Investigation of behavior of the dynamic contact angle on the basis of the Oberbeck-Boussinesq approximation of the Navier-Stokes equations

Directory of Open Access Journals (Sweden)

Goncharova Olga

2016-01-01

Full Text Available Flows of a viscous incompressible liquid with a thermocapillary boundary are investigated numerically on the basis of the mathematical model that consists of the Oberbeck-Boussinesq approximation of the Navier-Stokes equations, kinematic and dynamic conditions at the free boundary and of the slip boundary conditions at solid walls. We assume that the constant temperature is kept on the solid walls. On the thermocapillary gas-liquid interface the condition of the third order for temperature is imposed. The numerical algorithm based on a finite-difference scheme of the second order approximation on space and time has been constructed. The numerical experiments are performed for water under conditions of normal and low gravity for different friction coefficients and different values of the interphase heat transfer coefficient.

Reactive scattering theory for molecular transitions in time-dependent fields

International Nuclear Information System (INIS)

Peskin, U.; Miller, W.H.

1995-01-01

A new approach is introduced for computing probabilities of molecular transitions in time-dependent fields. The method is based on the stationary (t,t') representation of the Schroedinger equation and is shown to be equivalent to infinite order time-dependent perturbation theory. Bound-to-bound (i.e., photoexcitation) and bound-to-continuum (i.e., photoreaction) transitions are regarded as reactive collisions with the ''time coordinate'' as the reaction coordinate in an extended Hilbert space. A numerical method based on imposing absorbing boundary conditions for the time coordinate in a discrete variable representation framework is introduced. A single operation of the Green's operator provides all the state-specific transition probabilities as well as partial state-resolved (inclusive) reaction probabilities. Illustrative numerical applications are given for model systems

CURVATURE-DRIVEN MOLECULAR FLOW ON MEMBRANE SURFACE.

Science.gov (United States)

Mikucki, Michael; Zhou, Y C

2017-01-01

This work presents a mathematical model for the localization of multiple species of diffusion molecules on membrane surfaces. Morphological change of bilayer membrane in vivo is generally modulated by proteins. Most of these modulations are associated with the localization of related proteins in the crowded lipid environments. We start with the energetic description of the distributions of molecules on curved membrane surface, and define the spontaneous curvature of bilayer membrane as a function of the molecule concentrations on membrane surfaces. A drift-diffusion equation governs the gradient flow of the surface molecule concentrations. We recast the energetic formulation and the related governing equations by using an Eulerian phase field description to define membrane morphology. Computational simulations with the proposed mathematical model and related numerical techniques predict (i) the molecular localization on static membrane surfaces at locations with preferred mean curvatures, and (ii) the generation of preferred mean curvature which in turn drives the molecular localization.

Optimized theory for simple and molecular fluids.

Science.gov (United States)

Marucho, M; Montgomery Pettitt, B

2007-03-28

An optimized closure approximation for both simple and molecular fluids is presented. A smooth interpolation between Perkus-Yevick and hypernetted chain closures is optimized by minimizing the free energy self-consistently with respect to the interpolation parameter(s). The molecular version is derived from a refinement of the method for simple fluids. In doing so, a method is proposed which appropriately couples an optimized closure with the variant of the diagrammatically proper integral equation recently introduced by this laboratory [K. M. Dyer et al., J. Chem. Phys. 123, 204512 (2005)]. The simplicity of the expressions involved in this proposed theory has allowed the authors to obtain an analytic expression for the approximate excess chemical potential. This is shown to be an efficient tool to estimate, from first principles, the numerical value of the interpolation parameters defining the aforementioned closure. As a preliminary test, representative models for simple fluids and homonuclear diatomic Lennard-Jones fluids were analyzed, obtaining site-site correlation functions in excellent agreement with simulation data.

Stochastic theory of molecular collisions. II. Application to atom--vibrotor collisions

International Nuclear Information System (INIS)

Augustin, S.D.; Rabitz, H.

1977-01-01

In this work stochastic theory is applied to the treatment of atom--vibrotor collisions. This is an extension of a previous paper which described molecular collisions by a Pauli master equation or a Fokker--Planck equation. In this framework an energy conserving classical path model is explored, and methods for solving the equations numerically are discussed. The coefficients of the Fokker--Planck equation are shown to be expressible as simple functions of the interaction potential. Estimates of the computational labor are also discussed. Finally as a followup on the initial work, numerical solutions of the master equation for the collinear vibrational excitation problem of Secrest and Johnson are presented in an Appendix

Initial vibrational and rotational yields from subexcitation electrons in molecular hydrogen

International Nuclear Information System (INIS)

Douthat, D.A.

1987-01-01

As the energy of a single source electron injected into a molecular gas is degraded through collisions, initial products include secondary electrons, ions, and excited molecules. Electrons with kinetic energies less than the minimum required for excitation of the lowest electronic state are given the designation subexcitation electrons. These electrons are still capable of exciting vibrational and rotational states of molecular gases. In this calculation, the initial numbers of vibrational and rotational excitations (yields) produced as the subexcitation electrons undergo further energy degradation are determined for molecular hydrogen. The calculation requires a complete set of cross section data for numerical solution of the Boltzmann equation. The initial energy distribution of electrons is taken to be the subexcitation distribution which was determined previously. The initial yields are tabulated for gas temperatures from 50 K to 1500 K for a source electron with initial energy 10 keV. 26 references

Molecular mechanisms of curcumin action: gene expression.

Science.gov (United States)

Shishodia, Shishir

2013-01-01

Curcumin derived from the tropical plant Curcuma longa has a long history of use as a dietary agent, food preservative, and in traditional Asian medicine. It has been used for centuries to treat biliary disorders, anorexia, cough, diabetic wounds, hepatic disorders, rheumatism, and sinusitis. The preventive and therapeutic properties of curcumin are associated with its antioxidant, anti-inflammatory, and anticancer properties. Extensive research over several decades has attempted to identify the molecular mechanisms of curcumin action. Curcumin modulates numerous molecular targets by altering their gene expression, signaling pathways, or through direct interaction. Curcumin regulates the expression of inflammatory cytokines (e.g., TNF, IL-1), growth factors (e.g., VEGF, EGF, FGF), growth factor receptors (e.g., EGFR, HER-2, AR), enzymes (e.g., COX-2, LOX, MMP9, MAPK, mTOR, Akt), adhesion molecules (e.g., ELAM-1, ICAM-1, VCAM-1), apoptosis related proteins (e.g., Bcl-2, caspases, DR, Fas), and cell cycle proteins (e.g., cyclin D1). Curcumin modulates the activity of several transcription factors (e.g., NF-κB, AP-1, STAT) and their signaling pathways. Based on its ability to affect multiple targets, curcumin has the potential for the prevention and treatment of various diseases including cancers, arthritis, allergies, atherosclerosis, aging, neurodegenerative disease, hepatic disorders, obesity, diabetes, psoriasis, and autoimmune diseases. This review summarizes the molecular mechanisms of modulation of gene expression by curcumin. Copyright © 2012 International Union of Biochemistry and Molecular Biology, Inc.

Partial Differential Equations Modeling and Numerical Simulation

CERN Document Server

Glowinski, Roland

2008-01-01

This book is dedicated to Olivier Pironneau. For more than 250 years partial differential equations have been clearly the most important tool available to mankind in order to understand a large variety of phenomena, natural at first and then those originating from human activity and technological development. Mechanics, physics and their engineering applications were the first to benefit from the impact of partial differential equations on modeling and design, but a little less than a century ago the Schrödinger equation was the key opening the door to the application of partial differential equations to quantum chemistry, for small atomic and molecular systems at first, but then for systems of fast growing complexity. Mathematical modeling methods based on partial differential equations form an important part of contemporary science and are widely used in engineering and scientific applications. In this book several experts in this field present their latest results and discuss trends in the numerical analy...

Numerical analysis

CERN Document Server

Brezinski, C

2012-01-01

Numerical analysis has witnessed many significant developments in the 20th century. This book brings together 16 papers dealing with historical developments, survey papers and papers on recent trends in selected areas of numerical analysis, such as: approximation and interpolation, solution of linear systems and eigenvalue problems, iterative methods, quadrature rules, solution of ordinary-, partial- and integral equations. The papers are reprinted from the 7-volume project of the Journal of Computational and Applied Mathematics on '/homepage/sac/cam/na2000/index.html<

Atomic and Molecular Data Activities at NIFS in 2009 - 2011

International Nuclear Information System (INIS)

Murakami, I.

2011-01-01

We open and maintain the NIFS atomic and molecular numerical databases. Numbers of data records increase to 476,048 in total (as of Aug. 23, 2011) and mainly new data are added for AMDIS (electron impact ionization, excitation, and recombination cross sections and rate coefficients) and CHART (charge transfer of atom - ion collisions cross sections) during last two years. A collaboration group has started for research on atomic and molecular processes in plasma using the Large Helical Device and we measure visible and extreme ultraviolet spectra of W and rare earth elements. We also organize a collaboration group with atomic physicists from Japanese universities for research on W to study atomic data, spectra and collisional-radiative models for W ions. (author)

Comprehensive genetic characterization of CLL: a study on 506 cases analysed with chromosome banding analysis, interphase FISH, IgV(H) status and immunophenotyping.

Science.gov (United States)

Haferlach, C; Dicker, F; Schnittger, S; Kern, W; Haferlach, T

2007-12-01

In CLL data from chromosome banding analysis (CBA) have been scarce due to the low proliferative activity of CLL cells in vitro. We improved the cultivation technique using an immunostimulatory CpG-oligonucleotide DSP30 and IL-2. A total of 506 CLL samples were analysed with CBA and interphase FISH using probes for the detection of trisomy 12, IgH rearrangements and deletions of 6q21, 11q22.3 (ATM), 13q14 (D13S25 and D13S319) and 17p13 (TP53). A total of 500 of 506 (98.8%) cases were successfully stimulated for metaphase generation and are subject to this study. Aberrations were detected in 415 of 500 (83.0%) cases by CBA and in 392 of 500 (78.4%) cases by FISH. CBA detected 832 abnormalities and FISH only 502. Therefore, CBA offers important information in addition to FISH. (1) CLL is characterized mainly by genomic imbalances and reciprocal translocations are rare. (2) A subgroup with complex aberrant karyotype (16.4%) is identified which is associated with an unmutated IgV(H) status and CD38 expression (P=0.034 and 0.02, respectively). (3) Additional abnormalities are detectable providing new biological insights into different CLL subclasses revealing a much more heterogeneous pattern of cytogenetic abnormalities as assumed so far based on FISH data only. Therefore, prospective clinical trials should evaluate the prognostic impact of newly available CBA data.

Interphase fluorescence in situ hybridization analysis detects a much higher rate of thyroid tumors with clonal cytogenetic deviations of the main cytogenetic subgroups than conventional cytogenetics.

Science.gov (United States)

Drieschner, Norbert; Rippe, Volkhard; Laabs, Anne; Dittberner, Lea; Nimzyk, Rolf; Junker, Klaus; Rommel, Birgit; Kiefer, Yvonne; Belge, Gazanfer; Bullerdiek, Jörn; Sendt, Wolfgang

2011-07-01

In benign thyroid lesions, three main cytogenetic subgroups, characterized by trisomy 7 or structural aberrations involving either chromosomal region 19q13.4 or 2p21, can be distinguished by conventional cytogenetics (CC). As a rule, these aberrations seem to be mutually exclusive. Interphase fluorescence in situ hybridization (I-FISH) analysis on benign as well as malignant thyroid neoplasias has been performed in the past, but rarely in combination with CC. In the present paper, we have analyzed 161 benign thyroid lesions both with CC and I-FISH on touch preparations by using a multi-target, triple-color FISH assay as well as dual-color break-apart probes for detection of the main cytogenetic subgroups. Within the samples, I-FISH detected tumors belonging to either of the subgroups more frequently than CC (23 vs. 11.4%), either due to small subpopulations of aberrant cells or to cryptic chromosomal rearrangements (three cases). Thus, I-FISH seems to be more sensitive than CC, particularly in the detection of subpopulations of cells harboring cytogenetic aberrations that may be overlooked by CC. In summary, I-FISH on touch preparations of benign thyroid lesions seems to be a favorable method for cytogenetic subtyping of thyroid lesions. Copyright © 2011 Elsevier Inc. All rights reserved.

A molecular-gap device for specific determination of mercury ions

Science.gov (United States)

Guo, Zheng; Liu, Zhong-Gang; Yao, Xian-Zhi; Zhang, Kai-Sheng; Chen, Xing; Liu, Jin-Huai; Huang, Xing-Jiu

2013-11-01

Specific determination/monitoring of trace mercury ions (Hg2+) in environmental water is of significant importance for drinking safety. Complementarily to conventional inductively coupled plasma mass spectrometry and atomic emission/absorption spectroscopy, several methods, i.e., electrochemical, fluorescent, colorimetric, and surface enhanced Raman scattering approaches, have been developed recently. Despite great success, many inevitably encounter the interferences from other metal ions besides the complicated procedures and sophisticated equipments. Here we present a molecular-gap device for specific determination of trace Hg2+ in both standardized solutions and environmental samples based on conductivity-modulated glutathione dimer. Through a self-assembling technique, a thin film of glutathione monolayer capped Au nanoparticles is introduced into 2.5 μm-gap-electrodes, forming numerous double molecular layer gaps. Notably, the fabricated molecular-gap device shows a specific response toward Hg2+ with a low detection limit actually measured down to 1 nM. Theoretical calculations demonstrate that the specific sensing mechanism greatly depends on the electron transport ability of glutathione dimer bridged by heavy metal ions, which is determined by its frontier molecular orbital, not the binding energy.

The creation and research of the disk-type molecular pump above the top end of centrifuge

International Nuclear Information System (INIS)

Li Yunan; Dong Jinping

2014-01-01

Disk-type molecular pump placed above the top end of a centrifuge could improve the vacuum of the sleeve, as well as reduce the friction power consumption. This issue carries out a numerical simulation based on the model of molecular pump installed above the top end of centrifuge. The mathematical model is established and calculated by the Matlab program, studying the gas passageways of pump. The suction performance under the influence of gas passageways' geometric dimensions is analyzed, focusing on the effect of different shapes of side walls in the passageway. Design criterion of increasing the compression ratio of disk-type molecular pump is concluded from the analysis. (authors)

On the computation of molecular surface correlations for protein docking using fourier techniques.

Science.gov (United States)

Sakk, Eric

2007-08-01

The computation of surface correlations using a variety of molecular models has been applied to the unbound protein docking problem. Because of the computational complexity involved in examining all possible molecular orientations, the fast Fourier transform (FFT) (a fast numerical implementation of the discrete Fourier transform (DFT)) is generally applied to minimize the number of calculations. This approach is rooted in the convolution theorem which allows one to inverse transform the product of two DFTs in order to perform the correlation calculation. However, such a DFT calculation results in a cyclic or "circular" correlation which, in general, does not lead to the same result as the linear correlation desired for the docking problem. In this work, we provide computational bounds for constructing molecular models used in the molecular surface correlation problem. The derived bounds are then shown to be consistent with various intuitive guidelines previously reported in the protein docking literature. Finally, these bounds are applied to different molecular models in order to investigate their effect on the correlation calculation.

Molecular biology of the lung cancer

International Nuclear Information System (INIS)

Panov, S.Z.

2005-01-01

Background. Lung cancer is one of the most common malignant diseases and leading cause of cancer death worldwide. The advances in molecular biology and genetics, including the modern microarray technology and rapid sequencing techniques, have enabled a remarkable progress into elucidating the lung cancer ethiopathogenesis. Numerous studies suggest that more than 20 different genetic and epigenetic alterations are accumulating during the pathogenesis of clinically evident pulmonary cancers as a clonal, multistep process. Thus far, the most investigated alterations are the inactivational mutations and losses of tumour suppressor genes and the overexpression of growth-promoting oncogenes. More recently, the acquired epigenetic inactivation of tumour suppressor genes by promoter hypermethylation has been recognized. The early clonal genetic abnormalities that occur in preneoplastic bronchial epithelium damaged by smoking or other carcinogenes are being identified. The molecular distinctions between small cell lung cancer (SCLC) and non-small cell lung cancer (NSCLC), as well as between tumors with different clinical outcomes have been described. These investigations lead to the h allmarks of lung cancer . Conclusions. It is realistic to expect that the molecular and cell culture-based investigations will lead to discoveries of new clinical applications with the potential to provide new avenues for early diagnosis, risk assessment, prevention, and most important, new more effective treatment approaches for the lung cancer patients. (author)

Haptization of molecular dynamics simulation with thermal display

International Nuclear Information System (INIS)

Tamura, Yuichi; Fujiwara, Susumu; Nakamura, Hiroaki

2010-01-01

Thermal display, which is a type of haptic display, is effective in providing intuitive information of temperature. However, in many studies, the user has assumed a sitting position during the use of these devices. In contrast, the user generally watches 3D objects while standing and walking around in large-scale virtual reality system, In addition, in scientific visualization, the response time is very important for observing physical phenomena, especially for dynamic numerical simulation. One solution is to provide two types of thermal information: information about the rate of thermal change and information about the actual temperature. We propose a thermal display with two Peltier elements which can show above two pairs of information and the result (for example energy and temperature, as thermal information) of numerical simulation. Finally, we represent an example of visualizing and haptizing the result of molecular dynamics simulation. (author)

Síntese de um poli (ácido âmico para aplicação como interfase em compósitos termoplásticos de alto desempenho Synthesis of a poly (amic acid for appplication as interphase in high performance thermoplastic composites

Directory of Open Access Journals (Sweden)

Liliana B. Nohara

2004-06-01

Full Text Available O objetivo do presente trabalho é apresentar a síntese de um poli (ácido âmico (PAA a ser utilizado como formador de interfase no processamento de compósitos termoplásticos de alto desempenho. Os materiais compósitos termoplásticos constituídos de um reforço rígido e de uma matriz dúctil têm as suas propriedades mecânicas fortemente dependentes do mecanismo de transferência de carga fibra/matriz. Por esse motivo, a região da interface/interfase nos materiais compósitos possui um papel fundamental nas propriedades finais do material. O PAA surge como uma alternativa para melhorar a adesão fibra/matriz na região interfacial em compósitos de alto desempenho, constituídos de matrizes termoplásticas, reforçadas com fibras de carbono ou vidro. O PAA é utilizado na forma de sal, na preparação de suspensões poliméricas de matrizes termoplásticas. O PAA estudado neste trabalho foi sintetizado utilizando-se os reagentes BTDA e DHPr. Em seguida, o PAA foi convertido em PI por imidização em solução. Análises por FTIR mostram o sucesso da síntese do PAA e da sua conversão em PI. As técnicas de DSC e TGA determinaram as temperaturas de transição vítrea (~213 °C e de decomposição (~310 °C, respectivamente. Estes resultados motivam a utilização do PAA/PI como formador de interfase na obtenção de compósitos termoplásticos com temperaturas de processamento abaixo de 310 °C.This work is aimed at presenting the synthesis of a poly (amic acid (PAA to be used as interphase precursor in the manufacturing of high performance thermoplastic composites. Thermoplastic composites comprising a rigid reinforcement and a ductile matrix have their mechanical properties strongly dependent on the load transfer mechanism between the reinforcement and matrix. For this reason, the interface/interphase region plays a fundamental hole in the final properties of the composite materials. PAA appeared as an alternative to improve the

Numeral-Incorporating Roots in Numeral Systems: A Comparative Analysis of Two Sign Languages

Science.gov (United States)

Fuentes, Mariana; Massone, Maria Ignacia; Fernandez-Viader, Maria del Pilar; Makotrinsky, Alejandro; Pulgarin, Francisca

2010-01-01

Numeral-incorporating roots in the numeral systems of Argentine Sign Language (LSA) and Catalan Sign Language (LSC), as well as the main features of the number systems of both languages, are described and compared. Informants discussed the use of numerals and roots in both languages (in most cases in natural contexts). Ten informants took part in…

Diffusion and transport in the human interphase cell nucleus - FCS experiments compared to simulations.

NARCIS (Netherlands)

M. Wachsmuth (Malte); T.A. Knoch (Tobias); C. Münkel (Christian); J. Langowski (Jörg)

2001-01-01

markdownabstractDespite the succesful linear sequencing of the human genome the three-dimensional arrangement of chromatin, functional, and structural components is still largely unknown. Molecular transport and diffusion are important for processes like gene regulation, replication, or repair and

A Splash to Nano-Sized Inorganic Energy-Materials by the Low-Temperature Molecular Precursor Approach.

Science.gov (United States)

Driess, Matthias; Panda, Chakadola; Menezes, Prashanth Wilfried

2018-05-07

The low-temperature synthesis of inorganic materials and their interfaces at the atomic and molecular level provides numerous opportunities for the design and improvement of inorganic materials in heterogeneous catalysis for sustainable chemical energy conversion or other energy-saving areas. Using suitable molecular precursors for functional inorganic nanomaterial synthesis allows for facile control over uniform particle size distribution, stoichiometry, and leads to desired chemical and physical properties. This minireview outlines some advantages of the molecular precursor approach in light of selected recent developments of molecule-to-nanomaterials synthesis for renewable energy applications, relevant for the oxygen evolution reaction (OER), hydrogen evolution reaction (HER) and overall water-splitting. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

The Optical Bichromatic Force in Molecular Systems

Science.gov (United States)

Aldridge, Leland; Galica, Scott; Eyler, E. E.

2015-05-01

The optical bichromatic force has been demonstrated to be useful for slowing atomic beams much more rapidly than radiative forces. Through numerical simulations, we examine several aspects of applying the bichromatic force to molecular beams. One is the unavoidable existence of out-of-system radiative decay, requiring one or more repumping beams. We find that the average deceleration varies strongly with the repumping intensity, but when using optimal parameters, the force approaches the limiting value allowed by population statistics. Another consideration is the effect of fine and hyperfine structure. We examine a simplified multlevel model based on the B X transition in calcium monofluoride. To circumvent optical pumping into coherent dark states, we include two possible schemes: (1) a skewed dc magnetic field, and (2) rapid optical polarization switching. Our results indicate that the bichromatic force remains a viable option for creating large forces in molecular beams, with a reduction in the peak force by approximately an order of magnitude compared to a two-level atom, but little effect on the velocity range over which the force is effective. We also describe our progress towards experimental tests of the bichromatic force on a molecular beam of CaF. Supported by the National Science Foundation.

Fluorescence immunophenotyping and interphase cytogenetics (FICTION) detects BCL6 abnormalities, including gene amplification, in most cases of nodular lymphocyte-predominant Hodgkin lymphoma.

Science.gov (United States)

Bakhirev, Alexei G; Vasef, Mohammad A; Zhang, Qian-Yun; Reichard, Kaaren K; Czuchlewski, David R

2014-04-01

BCL6 translocations are a frequent finding in B-cell lymphomas of diverse subtypes, including some cases of nodular lymphocyte-predominant Hodgkin lymphoma (NLPHL). However, reliable analysis of BCL6 rearrangements using fluorescence in situ hybridization is difficult in NLPHL because of the relative paucity of neoplastic cells. Combined immunofluorescence microscopy and fluorescence in situ hybridization, or fluorescence immunophenotyping and interphase cytogenetics as a tool for the investigation of neoplasms (FICTION), permits targeted analysis of neoplastic cells. To better define the spectrum of BCL6 abnormalities in NLPHL using FICTION analysis. We performed an optimized FICTION analysis of 24 lymph nodes, including 11 NLPHL, 5 follicular hyperplasia with prominent progressive transformation of germinal centers, and 8 follicular hyperplasia without progressive transformation of germinal centers. BCL6 rearrangement was identified in 5 of 11 cases of NLPHL (46%). In addition, BCL6 gene amplification, with large clusters of BCL6 signals in the absence of chromosome 3 aneuploidy, was detected in 3 of 11 cases of NLPHL (27%). One NLPHL showed extra copies of BCL6 present in conjunction with multiple copies of chromosome 3. Altogether, we detected BCL6 abnormalities in 9 of 11 cases of NLPHL (82%). None of the progressive transformation of germinal centers or follicular hyperplasia cases showed BCL6 abnormalities by FICTION. To our knowledge, this is the first report of BCL6 gene amplification in NLPHL. Our optimized protocol for FICTION permits detection of cytogenetic abnormalities in most NLPHL cases and may represent a useful ancillary diagnostic technique.

Analysis of Serial and Parallel Algorithms for Use in Molecular Dynamics.. Review and Proposals

Science.gov (United States)

Mazzone, A. M.

This work analyzes the stability and accuracy of multistep methods, either for serial or parallel calculations, applied to molecular dynamics simulations. Numerical testing is made by evaluating the equilibrium configurations of mono-elemental crystalline lattices of metallic and semiconducting type (Ag and Si, respectively) and of a cubic CuY compound.

The effect of molecular structure on emissions and performance of a heavy-duty compression-ignition engine

NARCIS (Netherlands)

Zhou, L.; Boot, M.D.; Goey, de L.P.H.

2013-01-01

Numerous previous studies have reported that the reduction of emissions by adapting oxygenated bio-fuels chiefly depend on the overall oxygen percentage of the blended oxygenates. However, the effect of molecular structures of the fuels has sometimes only been attributed to differences in

Molecular Phylogenetics: Mathematical Framework and Unsolved Problems

Science.gov (United States)

Xia, Xuhua

Phylogenetic relationship is essential in dating evolutionary events, reconstructing ancestral genes, predicting sites that are important to natural selection, and, ultimately, understanding genomic evolution. Three categories of phylogenetic methods are currently used: the distance-based, the maximum parsimony, and the maximum likelihood method. Here, I present the mathematical framework of these methods and their rationales, provide computational details for each of them, illustrate analytically and numerically the potential biases inherent in these methods, and outline computational challenges and unresolved problems. This is followed by a brief discussion of the Bayesian approach that has been recently used in molecular phylogenetics.

Direct numerical simulation of turbulent reacting flows

Energy Technology Data Exchange (ETDEWEB)

Chen, J.H. [Sandia National Laboratories, Livermore, CA (United States)

1993-12-01

The development of turbulent combustion models that reflect some of the most important characteristics of turbulent reacting flows requires knowledge about the behavior of key quantities in well defined combustion regimes. In turbulent flames, the coupling between the turbulence and the chemistry is so strong in certain regimes that is is very difficult to isolate the role played by one individual phenomenon. Direct numerical simulation (DNS) is an extremely useful tool to study in detail the turbulence-chemistry interactions in certain well defined regimes. Globally, non-premixed flames are controlled by two limiting cases: the fast chemistry limit, where the turbulent fluctuations. In between these two limits, finite-rate chemical effects are important and the turbulence interacts strongly with the chemical processes. This regime is important because industrial burners operate in regimes in which, locally the flame undergoes extinction, or is at least in some nonequilibrium condition. Furthermore, these nonequilibrium conditions strongly influence the production of pollutants. To quantify the finite-rate chemistry effect, direct numerical simulations are performed to study the interaction between an initially laminar non-premixed flame and a three-dimensional field of homogeneous isotropic decaying turbulence. Emphasis is placed on the dynamics of extinction and on transient effects on the fine scale mixing process. Differential molecular diffusion among species is also examined with this approach, both for nonreacting and reacting situations. To address the problem of large-scale mixing and to examine the effects of mean shear, efforts are underway to perform large eddy simulations of round three-dimensional jets.

Avoiding Pitfalls in Molecular Genetic Testing: Case Studies of High-Resolution Array Comparative Genomic Hybridization Testing in the Definitive Diagnosis of Mowat-Wilson Syndrome

OpenAIRE

Kluk, Michael Joseph; An, Yu; James, Philip; Coulter, David; Harris, David; Wu, Bai-Lin; Shen, Yiping

2011-01-01

The molecular testing options available for the diagnosis of genetic disorders are numerous and include a variety of different assay platforms. The consultative input of molecular pathologists and cytogeneticists, working closely with the ordering clinicians, is often important for definitive diagnosis. Herein, we describe two patients who had long histories of unexplained signs and symptoms with a high clinical suspicion of an underlying genetic etiology. Initial molecular testing in both ca...

Is the molecular statics method suitable for the study of nanomaterials? A study case of nanowires

International Nuclear Information System (INIS)

Chang, I-L; Chen, Y-C

2007-01-01

Both molecular statics and molecular dynamics methods were employed to study the mechanical properties of copper nanowires. The size effect on both elastic and plastic properties of square cross-sectional nanowire was examined and compared systematically using two molecular approaches. It was found consistently from both molecular methods that the elastic and plastic properties of nanowires depend on the lateral size of nanowires. As the lateral size of nanowires decreases, the values of Young's modulus decrease and dislocation nucleation stresses increase. However, it was shown that the dislocation nucleation stress would be significantly influenced by the axial periodic length of the nanowire model using the molecular statics method while molecular dynamics simulations at two distinct temperatures (0.01 and 300 K) did not show the same dependence. It was concluded that molecular statics as an energy minimization numerical scheme is quite insensitive to the instability of atomic structure especially without thermal fluctuation and might not be a suitable tool for studying the behaviour of nanomaterials beyond the elastic limit

Study on different influence of pyrimidine and phenyl on current-voltage characteristics of molecular devices

International Nuclear Information System (INIS)

Fu Xiaoxiao; Li Zongliang

2011-01-01

By using ab initio method and elastic scattering Green's function theory, electronic transport properties of symmetric tetraphenyl and non-symmetric diblock dipyrimidinyldiphenyl molecules are investigated. The numerical results show that, the tetraphenyl molecule has better electronic conductivity than the diblock molecule. The diblock molecule exhibits pronounced rectification behavior. Some molecular orbitals of the tetraphenyl molecule are delocalized into the two gold electrodes simultaneously which results in the better electronic conductivity. However, the non-symmetric structure of diblock molecule leads to the localization of the molecular orbitals, which is a disadvantage to the electronic transport. (authors)

Plant genotoxicity: a molecular cytogenetic approach in plant bioassays.

Science.gov (United States)

Maluszynska, Jolanta; Juchimiuk, Jolanta

2005-06-01

It is important for the prevention of DNA changes caused by environment to understand the biological consequences of DNA damages and their molecular modes of action that lead to repair or alterations of the genetic material. Numerous genotoxicity assay systems have been developed to identify DNA reactive compounds. The available data show that plant bioassays are important tests in the detection of genotoxic contamination in the environment and the establishment of controlling systems. Plant system can detect a wide range of genetic damage, including gene mutations and chromosome aberrations. Recently introduced molecular cytogenetic methods allow analysis of genotoxicity, both at the chromosomal and DNA level. FISH gives a new possibility of the detection and analysis of chromosomal rearrangements in a great detail. DNA fragmentation can be estimated using the TUNEL test and the single cell gel electrophoresis (Comet assay).

Cytogenetic and molecular studies on tomato chromosomes using diploid tomato and tomato monosomic additions in tetraploid potato

NARCIS (Netherlands)

Chang, S.B.

2004-01-01

Geneticists have studied the tomato, Lycopersicon esculentum, for several decades and now obtained a saturated linkage map on which numerous genes controlling morphological traits and disease resistances, and molecular markers have been positioned. They also investigated the chromosomes of tomato,

Experimental, theoretical and numerical interpretation of thermodiffusion separation for a non-associating binary mixture in liquid/porous layers

International Nuclear Information System (INIS)

Ahadi, Amirhossein; Jawad, H.; Saghir, M.Z.; Giraudet, C.; Croccolo, F.; Bataller, H.

2014-01-01

Thermodiffusion in a hydrocarbon binary mixture has been investigated experimentally and numerically in a liquid-porous cavity. The solutal separation of the 50% toluene and 50% n-hexane binary mixture induced by a temperature difference at atmospheric pressure has been performed in a new thermodiffusion cell. A new optimized cell design is used in this study. The inner part of the cell is a cylindrical porous medium sandwiched between two liquid layers of the same binary hydrocarbon mixture. Experimental measurement and theoretical estimation of the molecular diffusion and thermodiffusion coefficients showed a good agreement. In order to understand the different regimes occurring in the different parts of the cell, a full transient numerical simulation of the solutal separation of the binary mixture has been performed. Numerical results showed that the lighter species, which are of n-hexane migrated toward the hot surface, while the denser species, which is toluene migrated towards the cold surface. Also, it was found that a good agreement has been reached between experimental measurements and numerical calculations for the solutal separation between the hot and cold surface for different medium porosity. In addition, we used the numerical results to analyse convection and diffusion regions in the cell precisely. (authors)

Numeral Incorporation in Japanese Sign Language

Science.gov (United States)

Ktejik, Mish

2013-01-01

This article explores the morphological process of numeral incorporation in Japanese Sign Language. Numeral incorporation is defined and the available research on numeral incorporation in signed language is discussed. The numeral signs in Japanese Sign Language are then introduced and followed by an explanation of the numeral morphemes which are…

Msd1/SSX2IP-dependent microtubule anchorage ensures spindle orientation and primary cilia formation

OpenAIRE

Hori, Akiko; Ikebe, Chiho; Tada, Masazumi; Toda, Takashi

2014-01-01

Anchoring microtubules to the centrosome is critical for cell geometry and polarity, yet the molecular mechanism remains unknown. Here we show that the conserved human Msd1/SSX2IP is required for microtubule anchoring. hMsd1/SSX2IP is delivered to the centrosome in a centriolar satellite-dependent manner and binds the microtubule-nucleator ?-tubulin complex. hMsd1/SSX2IP depletion leads to disorganised interphase microtubules and misoriented mitotic spindles with reduced length and intensity....

A Robust and Efficient Numerical Method for RNA-Mediated Viral Dynamics

Directory of Open Access Journals (Sweden)

Vladimir Reinharz

2017-10-01

Full Text Available The multiscale model of hepatitis C virus (HCV dynamics, which includes intracellular viral RNA (vRNA replication, has been formulated in recent years in order to provide a new conceptual framework for understanding the mechanism of action of a variety of agents for the treatment of HCV. We present a robust and efficient numerical method that belongs to the family of adaptive stepsize methods and is implicit, a Rosenbrock type method that is highly suited to solve this problem. We provide a Graphical User Interface that applies this method and is useful for simulating viral dynamics during treatment with anti-HCV agents that act against HCV on the molecular level.

Moving contact lines: linking molecular dynamics and continuum-scale modelling.

Science.gov (United States)

Smith, Edward R; Theodorakis, Panagiotis E; Craster, Richard V; Matar, Omar K

2018-05-04

Despite decades of research, the modelling of moving contact lines has remained a formidable challenge in fluid dynamics whose resolution will impact numerous industrial, biological, and daily-life applications. On the one hand, molecular dynamics (MD) simulation has the ability to provide unique insight into the microscopic details that determine the dynamic behavior of the contact line, which is not possible with either continuum-scale simulations or experiments. On the other hand, continuum-based models provide the link to the macroscopic description of the system. In this Feature Article, we explore the complex range of physical factors, including the presence of surfactants, which govern the contact line motion through MD simulations. We also discuss links between continuum- and molecular-scale modelling, and highlight the opportunities for future developments in this area.

Olfactory memory formation in Drosophila: from molecular to systems neuroscience.

Science.gov (United States)

Davis, Ronald L

2005-01-01

The olfactory nervous system of insects and mammals exhibits many similarities, which suggests that the mechanisms for olfactory learning may be shared. Molecular genetic investigations of Drosophila learning have uncovered numerous genes whose gene products are essential for olfactory memory formation. Recent studies of the products of these genes have continued to expand the range of molecular processes known to underlie memory formation. Recent research has also broadened the neuroanatomical areas thought to mediate olfactory learning to include the antennal lobes in addition to a previously accepted and central role for the mushroom bodies. The roles for neurons extrinsic to the mushroom body neurons are becoming better defined. Finally, the genes identified to participate in Drosophila olfactory learning have conserved roles in mammalian organisms, highlighting the value of Drosophila for gene discovery.

Numerical modeling of solute transport in deformable unsaturated layered soil

Directory of Open Access Journals (Sweden)

Sheng Wu

2017-07-01

Full Text Available The effect of soil stratification was studied through numerical investigation based on the coupled model of solute transport in deformable unsaturated soil. The theoretical model implied two-way coupled excess pore pressure and soil deformation based on Biot's consolidation theory as well as a one-way coupled volatile pollutant concentration field developed from the advection-diffusion theory. Embedded in the model, the degree of saturation, fluid compressibility, self-weight of the soil matrix, porosity variance, longitudinal dispersion, and linear sorption were computed. Based on simulation results of a proposed three-layer landfill model using the finite element method, the multi-layer effects are discussed with regard to the hydraulic conductivity, shear modulus, degree of saturation, molecular diffusion coefficient, and thickness of each layer. Generally speaking, contaminants spread faster in a stratified field with a soft and highly permeable top layer; soil parameters of the top layer are more critical than the lower layers but controlling soil thicknesses will alter the results. This numerical investigation showed noticeable impacts of stratified soil properties on solute migration results, demonstrating the importance of correctly modeling layered soil instead of simply assuming the averaged properties across the soil profile.

Molecular markers in well-differentiated thyroid cancer.

Science.gov (United States)

D'Cruz, Anil K; Vaish, Richa; Vaidya, Abhishek; Nixon, Iain J; Williams, Michelle D; Vander Poorten, Vincent; López, Fernando; Angelos, Peter; Shaha, Ashok R; Khafif, Avi; Skalova, Alena; Rinaldo, Alessandra; Hunt, Jennifer L; Ferlito, Alfio

2018-06-01

Thyroid nodules are of common occurrence in the general population. About a fourth of these nodules are indeterminate on aspiration cytology placing many a patient at risk of unwanted surgery. The purpose of this review is to discuss various molecular markers described to date and place their role in proper perspective. This review covers the fundamental role of the signaling pathways and genetic changes involved in thyroid carcinogenesis. The current literature on the prognostic significance of these markers is also described. PubMed was used to search relevant articles. The key terms "thyroid nodules", "thyroid cancer papillary", "carcinoma papillary follicular", "carcinoma papillary", "adenocarcinoma follicular" were searched in MeSH, and "molecular markers", "molecular testing", mutation, BRAF, RAS, RET/PTC, PAX 8, miRNA, NIFTP in title and abstract fields. Multiple combinations were done and a group of experts in the subject from the International Head and Neck Scientific Group extracted the relevant articles and formulated the review. There has been considerable progress in the understanding of thyroid carcinogenesis and the emergence of numerous molecular markers in the recent years with potential to be used in the diagnostic algorithm of these nodules. However, their precise role in routine clinical practice continues to be a contentious issue. Majority of the studies in this context are retrospective and impact of these mutations is not independent of other prognostic factors making the interpretation difficult. The prevalence of these mutations in thyroid nodule is high and it is a continuously evolving field. Clinicians should stay informed as recommendation on the use of these markers is expected to evolve.

Theoretical and Numerical Modeling of Transport of Land Use-Specific Fecal Source Identifiers

Science.gov (United States)

Bombardelli, F. A.; Sirikanchana, K. J.; Bae, S.; Wuertz, S.

2008-12-01

Microbial contamination in coastal and estuarine waters is of particular concern to public health officials. In this work, we advocate that well-formulated and developed mathematical and numerical transport models can be combined with modern molecular techniques in order to predict continuous concentrations of microbial indicators under diverse scenarios of interest, and that they can help in source identification of fecal pollution. As a proof of concept, we present initially the theory, numerical implementation and validation of one- and two-dimensional numerical models aimed at computing the distribution of fecal source identifiers in water bodies (based on Bacteroidales marker DNA sequences) coming from different land uses such as wildlife, livestock, humans, dogs or cats. These models have been developed to allow for source identification of fecal contamination in large bodies of water. We test the model predictions using diverse velocity fields and boundary conditions. Then, we present some preliminary results of an application of a three-dimensional water quality model to address the source of fecal contamination in the San Pablo Bay (SPB), United States, which constitutes an important sub-embayment of the San Francisco Bay. The transport equations for Bacteroidales include the processes of advection, diffusion, and decay of Bacteroidales. We discuss the validation of the developed models through comparisons of numerical results with field campaigns developed in the SPB. We determine the extent and importance of the contamination in the bay for two decay rates obtained from field observations, corresponding to total host-specific Bacteroidales DNA and host-specific viable Bacteroidales cells, respectively. Finally, we infer transport conditions in the SPB based on the numerical results, characterizing the fate of outflows coming from the Napa, Petaluma and Sonoma rivers.

Recent Advances in Cardiac Computed Tomography: Dual Energy, Spectral and Molecular CT Imaging

Science.gov (United States)

Danad, Ibrahim; Fayad, Zahi A.; Willemink, Martin J.; Min, James K.

2015-01-01

Computed tomography (CT) evolved into a powerful diagnostic tool and it is impossible to imagine current clinical practice without CT imaging. Due to its widespread availability, ease of clinical application, superb sensitivity for detection of CAD, and non-invasive nature, CT has become a valuable tool within the armamentarium of the cardiologist. In the last few years, numerous technological advances in CT have occurred—including dual energy CT (DECT), spectral CT and CT-based molecular imaging. By harnessing the advances in technology, cardiac CT has advanced beyond the mere evaluation of coronary stenosis to an imaging modality tool that permits accurate plaque characterization, assessment of myocardial perfusion and even probing of molecular processes that are involved in coronary atherosclerosis. Novel innovations in CT contrast agents and pre-clinical spectral CT devices have paved the way for CT-based molecular imaging. PMID:26068288

Isolation of low-molecular albumins of 2S fraction from soybean (Glycine max (L.) Merrill).

Science.gov (United States)

Galbas, Mariola; Porzucek, Filip; Woźniak, Anna; Słomski, Ryszard; Selwet, Marek

2013-01-01

Numerous studies have shown that consumption of soybean products decrease the risk of cancers in humans. Experiments at the molecular level have demonstrated that in most cases proteins and peptides are responsible for the anticancer properties of soybeen. Special attention should be paid to lunasin - a peptide described for the first time 16 years ago. Due to its structure it causes i.a., inhibition of cancer cell proliferation. A novel procedure for the isolation and purification of low-molecular-mass 2S soybean albumin protein is described in the present paper. A fraction of four peptides one of them corresponding to molecular mass and isoelectric point characteristic for lunasin. The obtained peptides decreased on the rate of HeLa cell proliferation.

Model of the dissociative recombination of molecular ions based on the statistical 'phase-space theory'

International Nuclear Information System (INIS)

Foltin, M.; Lukac, P.; Morva, I.; Foltin, V.

2004-01-01

In the paper the statistical 'phase-space theory' extended for chemical reactions and for dissociative recombination of polyatomic ions is applied to the indirect and direct dissociative recombination of diatomic ions with electrons. Numerical calculations are made for molecular neon ion. The good agreement is obtained with experimental results (Authors)

A new dipolar potential for numerical simulations of polar fluids on the 4D hypersphere

International Nuclear Information System (INIS)

Caillol, Jean-Michel; Trulsson, Martin

2014-01-01

We present a new method for Monte Carlo or Molecular Dynamics numerical simulations of three-dimensional polar fluids. The simulation cell is defined to be the surface of the northern hemisphere of a four-dimensional (hyper)sphere. The point dipoles are constrained to remain tangent to the sphere and their interactions are derived from the basic laws of electrostatics in this geometry. The dipole-dipole potential has two singularities which correspond to the following boundary conditions: when a dipole leaves the northern hemisphere at some point of the equator, it reappears at the antipodal point bearing the same dipole moment. We derive all the formal expressions needed to obtain the thermodynamic and structural properties of a polar liquid at thermal equilibrium in actual numerical simulation. We notably establish the expression of the static dielectric constant of the fluid as well as the behavior of the pair correlation at large distances. We report and discuss the results of extensive numerical Monte Carlo simulations for two reference states of a fluid of dipolar hard spheres and compare these results with previous methods with a special emphasis on finite size effects

Extended Lagrangian formulation of charge-constrained tight-binding molecular dynamics.

Science.gov (United States)

Cawkwell, M J; Coe, J D; Yadav, S K; Liu, X-Y; Niklasson, A M N

2015-06-09

The extended Lagrangian Born-Oppenheimer molecular dynamics formalism [Niklasson, Phys. Rev. Lett., 2008, 100, 123004] has been applied to a tight-binding model under the constraint of local charge neutrality to yield microcanonical trajectories with both precise, long-term energy conservation and a reduced number of self-consistent field optimizations at each time step. The extended Lagrangian molecular dynamics formalism restores time reversal symmetry in the propagation of the electronic degrees of freedom, and it enables the efficient and accurate self-consistent optimization of the chemical potential and atomwise potential energy shifts in the on-site elements of the tight-binding Hamiltonian that are required when enforcing local charge neutrality. These capabilities are illustrated with microcanonical molecular dynamics simulations of a small metallic cluster using an sd-valent tight-binding model for titanium. The effects of weak dissipation on the propagation of the auxiliary degrees of freedom for the chemical potential and on-site Hamiltonian matrix elements that is used to counteract the accumulation of numerical noise during trajectories was also investigated.

Molecular excitation dynamics and relaxation quantum theory and spectroscopy

CERN Document Server

Valkunas, Leonas; Mancal, Tomas

2013-01-01

Meeting the need for a work that brings together quantum theory and spectroscopy to convey excitation processes to advanced students and specialists wishing to conduct research and understand the entire field rather than just single aspects.Written by an experienced author and recognized authority in the field, this text covers numerous applications and offers examples taken from different disciplines. As a result, spectroscopists, molecular physicists, physical chemists, and biophysicists will all find this a must-have for their research. Also suitable as supplementary reading in graduate

Three-dimensional holographic optical manipulation through a high-numerical-aperture soft-glass multimode fibre

Science.gov (United States)

Leite, Ivo T.; Turtaev, Sergey; Jiang, Xin; Šiler, Martin; Cuschieri, Alfred; Russell, Philip St. J.; Čižmár, Tomáš

2018-01-01

Holographic optical tweezers (HOT) hold great promise for many applications in biophotonics, allowing the creation and measurement of minuscule forces on biomolecules, molecular motors and cells. Geometries used in HOT currently rely on bulk optics, and their exploitation in vivo is compromised by the optically turbid nature of tissues. We present an alternative HOT approach in which multiple three-dimensional (3D) traps are introduced through a high-numerical-aperture multimode optical fibre, thus enabling an equally versatile means of manipulation through channels having cross-section comparable to the size of a single cell. Our work demonstrates real-time manipulation of 3D arrangements of micro-objects, as well as manipulation inside otherwise inaccessible cavities. We show that the traps can be formed over fibre lengths exceeding 100 mm and positioned with nanometric resolution. The results provide the basis for holographic manipulation and other high-numerical-aperture techniques, including advanced microscopy, through single-core-fibre endoscopes deep inside living tissues and other complex environments.

Actin polymerisation at the cytoplasmic face of eukaryotic nuclei

Directory of Open Access Journals (Sweden)

David-Watine Brigitte

2006-05-01

Full Text Available Abstract Background There exists abundant molecular and ultra-structural evidence to suggest that cytoplasmic actin can physically interact with the nuclear envelope (NE membrane system. However, this interaction has yet to be characterised in living interphase cells. Results Using a fluorescent conjugate of the actin binding drug cytochalasin D (CD-BODIPY we provide evidence that polymerising actin accumulates in vicinity to the NE. In addition, both transiently expressed fluorescent actin and cytoplasmic micro-injection of fluorescent actin resulted in accumulation of actin at the NE-membrane. Consistent with the idea that the cytoplasmic phase of NE-membranes can support this novel pool of perinuclear actin polymerisation we show that isolated, intact, differentiated primary hepatocyte nuclei support actin polymerisation in vitro. Further this phenomenon was inhibited by treatments hindering steric access to outer-nuclear-membrane proteins (e.g. wheat germ agglutinin, anti-nesprin and anti-nucleoporin antibodies. Conclusion We conclude that actin polymerisation occurs around interphase nuclei of living cells at the cytoplasmic phase of NE-membranes.

The Genomic Code: Genome Evolution and Potential Applications

KAUST Repository

Bernardi, Giorgio

2016-01-25

The genome of metazoans is organized according to a genomic code which comprises three laws: 1) Compositional correlations hold between contiguous coding and non-coding sequences, as well as among the three codon positions of protein-coding genes; these correlations are the consequence of the fact that the genomes under consideration consist of fairly homogeneous, long (≥200Kb) sequences, the isochores; 2) Although isochores are defined on the basis of purely compositional properties, GC levels of isochores are correlated with all tested structural and functional properties of the genome; 3) GC levels of isochores are correlated with chromosome architecture from interphase to metaphase; in the case of interphase the correlation concerns isochores and the three-dimensional “topological associated domains” (TADs); in the case of mitotic chromosomes, the correlation concerns isochores and chromosomal bands. Finally, the genomic code is the fourth and last pillar of molecular biology, the first three pillars being 1) the double helix structure of DNA; 2) the regulation of gene expression in prokaryotes; and 3) the genetic code.

A Parallel Biological Optimization Algorithm to Solve the Unbalanced Assignment Problem Based on DNA Molecular Computing.

Science.gov (United States)

Wang, Zhaocai; Pu, Jun; Cao, Liling; Tan, Jian

2015-10-23

The unbalanced assignment problem (UAP) is to optimally resolve the problem of assigning n jobs to m individuals (m applied mathematics, having numerous real life applications. In this paper, we present a new parallel DNA algorithm for solving the unbalanced assignment problem using DNA molecular operations. We reasonably design flexible-length DNA strands representing different jobs and individuals, take appropriate steps, and get the solutions of the UAP in the proper length range and O(mn) time. We extend the application of DNA molecular operations and simultaneity to simplify the complexity of the computation.

Molecular dynamics simulation of melting of finite and infinite size silicene

OpenAIRE

Min, Tjun Kit; Yoon, Tiem Leong; Lim, Thong Leng

2017-01-01

We report the melting temperature of free-standing silicene by carrying out molecular dynamics (MD) simulation experiments using optimzed Stillinger-Weber (SW) potential by Zhang {\\it et al.}. The melting scenario of a free-standing silicene is well captured visually in our MD simulations. The data are systematically analyzed using a few qualitatively different indicators, including caloric curve, radial distribution function and a numerical indicator known as `global similarity index'. The o...

A new state of the H sub 2 sup + molecular ion

CERN Document Server

Carbonell, J; Hilico, L; Kilic, S; Lazauskas, R

2002-01-01

A new state of the H sub 2 sup + molecular ion with binding energy of 1.09 x 10 sup - sup 9 a.u. below the first dissociation limit is predicted, using highly accurate numerical nonrelativistic quantum calculations. It is the first L=0 excited state, antisymmetric with respect to the exchange of the two protons. It manifests itself as a huge p-H scattering length of a = 750 +-5 Bohr radii.

The possible Bπ molecular state and its radiative decay

Energy Technology Data Exchange (ETDEWEB)

Ke, Hong-Wei; Gao, Lei [Tianjin University, School of Science, Tianjin (China); Li, Xue-Qian [Nankai University, School of Physics, Tianjin (China)

2017-05-15

Recently, several exotic bosons have been confirmed as multi-quark states. However, there are violent disputes about their inner structures, namely if they are molecular states or tetraquarks, or even mixtures of the two structures. It would be interesting to search experimentally for non-strange four-quark states with open charm or bottom which are lighter than Λ{sub c} or Λ{sub b}. Reasonable arguments indicate that they are good candidates of pure molecular states Dπ or Bπ because pions are the lightest boson. Both Bπ and Dπ bound states do not decay via the strong interaction. The Bπ molecule may decay into B* by radiating a photon, whereas the Dπ molecule can only decay via weak interaction. In this paper we explore the mass spectra of the Bπ molecular states by solving the corresponding instantaneous B-S equation. Then the rate of radiative decay vertical stroke (3)/(2), (1)/(2) right angle → B*γ is calculated and our numerical results indicate that the processes can be measured by the future experiment. We also briefly discuss the Dπ case. Due to the constraint of the final state phase space it can only decay via weak interaction. (orig.)

Theoretical analysis of fluorescence signals in filamentation of femtosecond laser pulses in nitrogen molecular gas

International Nuclear Information System (INIS)

Arevalo, E.; Becker, A.

2005-01-01

We study numerically and analytically the role of the combined effect of self-focusing, geometrical focusing, and the plasma defocusing in the formation of the fluorescence signal during the filamentation of a Ti:sapphire laser pulse in nitrogen molecular gas. Results of numerical simulations are used to estimate the number of excited ions in the focal volume, which is proportional to the fluorescence signal. We find good agreement between the theoretical results and the experimental data, showing that such data can be used to get further insight into the effective focal volume during filamentation of femtosecond laser pulses in transparent media

Introduction to precise numerical methods

CERN Document Server

Aberth, Oliver

2007-01-01

Precise numerical analysis may be defined as the study of computer methods for solving mathematical problems either exactly or to prescribed accuracy. This book explains how precise numerical analysis is constructed. The book also provides exercises which illustrate points from the text and references for the methods presented. All disc-based content for this title is now available on the Web. · Clearer, simpler descriptions and explanations ofthe various numerical methods· Two new types of numerical problems; accurately solving partial differential equations with the included software and computing line integrals in the complex plane.

Numerical evidence of liquid crystalline mesophases of a lollipop shaped model in two dimensions

Science.gov (United States)

Pérez-Lemus, G. R.; Armas-Pérez, J. C.; Chapela, G. A.; Quintana-H., J.

2017-12-01

Small alterations in the molecular details may produce noticeable changes in the symmetry of the resulting phase behavior. It is possible to produce morphologies having different n-fold symmetries by manipulating molecular features such as chirality, polarity or anisotropy. In this paper, a two dimensional hard molecular model is introduced to study the formation of liquid crystalline phases in low dimensionality. The model is similar to that reported by Julio C. Armas-Pérez and Jacqueline Quintana-H., Phys. Rev. E 83, 051709 (2011). The main difference is the lack of chirality in the model proposed, although they share some characteristics like the geometrical polarity. Our model is called a lollipop model, because its shape is constructed by a rounded section attached to the end of a stick. Contrary to what happens in three dimensions where chiral nematogens produce interesting and complex phases such as blue phases, the lack of molecular chirality of our model generates a richer phase diagram compared to the chiral system. We show numerical and some geometrical evidences that the lack of laterality of the non chiral model seems to provide more routes of molecular self-assembly, producing triatic, a random cluster and possibly a tetratic phase behavior which were not presented in the previous work. We support our conclusions using results obtained from isobaric and isochoric Monte Carlo simulations. Properties as the n-fold order parameters such as the nematic, tetratic and triatic as well as their correlation functions were used to characterize the phases. We also provide the Fourier transform of equilibrium configurations to analyze the n-fold symmetry characteristic of each phase.

The density functional theory and the charged fluid molecular dynamics

International Nuclear Information System (INIS)

Hansen, J.P.; Zerah, G.

1993-01-01

Car and Parrinello had the idea of combining the density functional theory (Hohenberg, Kohn and Sham) to the 'molecular dynamics' numerical modelling method, in order to simulate metallic or co-valent solids and liquids from the first principles. The objective of this paper is to present a simplified version of this method ab initio, applicable to classical and quantal charged systems. The method is illustrated with recent results on charged colloidal suspensions and highly correlated electron-proton plasmas. 1 fig., 21 refs

NATO Advanced Study Institute on Electronic Structure of Polymers and Molecular Crystals

CERN Document Server

Ladik, János

1975-01-01

The NATO Advanced Study Institute on "Electronic Structure of Polymers and Molecular Crystals" was held at the Facultes Universi­ taires de Namur (F.U.N.) from September 1st till September 14th, 1974. We wish to express our appreciation to the NATO Scientific Affairs Division whose generous support made this Institute possible and to the Facultes Universitaires de Namur and the Societe Chimique de Belgique which provided fellowships and travel grants to a number of students. This volume contains the main lectures about the basic principles of the field and about different recent developments of the theory of the electronic structure of polymers and molecular crystals. The school started with the presentation of the basic SCF-LCAO theory of the electronic structure of periodic polymers and molecular crystals (contributions by Ladik, Andre & Delhalle) showing how a combination of quantum chemical and solid state physical methods can provide band structures for these systems. The numerical aspects of these ...

Rational Design of Molecular Gelator - Solvent Systems Guided by Solubility Parameters

Science.gov (United States)

Lan, Yaqi

Self-assembled architectures, such as molecular gels, have attracted wide interest among chemists, physicists and engineers during the past decade. However, the mechanism behind self-assembly remains largely unknown and no capability exists to predict a priori whether a small molecule will gelate a specific solvent or not. The process of self-assembly, in molecular gels, is intricate and must balance parameters influencing solubility and those contrasting forces that govern epitaxial growth into axially symmetric elongated aggregates. Although the gelator-gelator interactions are of paramount importance in understanding gelation, the solvent-gelator specific (i.e., H-bonding) and nonspecific (dipole-dipole, dipole-induced and instantaneous dipole induced forces) intermolecular interactions are equally important. Solvent properties mediate the self-assembly of molecular gelators into their self-assembled fibrillar networks. Herein, solubility parameters of solvents, ranging from partition coefficients (logP), to Henry's law constants (HLC), to solvatochromic ET(30) parameters, to Kamlet-Taft parameters (beta, alpha and pi), to Hansen solubility parameters (deltap, deltad, deltah), etc., are correlated with the gelation ability of numerous classes of molecular gelators. Advanced solvent clustering techniques have led to the development of a priori tools that can identify the solvents that will be gelled and not gelled by molecular gelators. These tools will greatly aid in the development of novel gelators without solely relying on serendipitous discoveries.

Composite body movements modulate numerical cognition: Evidence from the motion–numerical compatibility effect

Directory of Open Access Journals (Sweden)

Xiaorong eCheng

2015-11-01

Full Text Available A recent hierarchical model of numerical processing, initiated by Fischer and Brugger (2011 and Fisher (2012, suggested that situated factors, such as different body postures and body movements, can influence the magnitude representation and bias numerical processing. Indeed, Loetscher and colleagues (2008 found that participants’ behavior in a random number generation (RNG task was biased by head rotations. More small numbers were reported after leftward than rightward head turns, i.e. a motion–numerical compatibility effect. Here, by carrying out two experiments, we explored whether similar motion–numerical compatibility effects exist for movements of other important body components, e.g. arms, and for composite body movements as well, which are basis for complex human activities in many ecologically meaningful situations. In Experiment 1, a motion-numerical compatibility effect was observed for lateral rotations of two body components, i.e., the head and arms. Relatively large numbers were reported after making rightward compared to leftward movements for both lateral head and arm turns. The motion-numerical compatibility effect was observed again in Experiment 2 when participants were asked to perform composite body movements of congruent movement directions, e.g., simultaneous head left turns and arm left turns. However, it disappeared when the movement directions were incongruent, e.g., simultaneous head left turns and arm right turns. Taken together, our results extended Loetscher et al.'s (2008 finding by demonstrating that their effect is effector-general and exists for arm movements. Moreover, our study reveals for the first time that the impact of spatial information on numerical processing induced by each of the two sensorimotor-based situated factors, e.g., a lateral head turn and a lateral arm turn, can cancel each other out.

Molecular approach of uranyl/mineral surfaces: theoretical approach

International Nuclear Information System (INIS)

Roques, J.

2009-01-01

As migration of radio-toxic elements through the geosphere is one of the processes which may affect the safety of a radioactive waste storage site, the author shows that numerical modelling is a support to experimental result exploitation, and allows the development of new interpretation and prediction codes. He shows that molecular modelling can be used to study processes of interaction between an actinide ion (notably a uranyl ion) and a mineral surface (a TiO 2 substrate). He also reports the predictive theoretical study of the interaction between an uranyl ion and a gibbsite substrate

Thermal transport in phosphorene and phosphorene-based materials: A review on numerical studies

Science.gov (United States)

Hong, Yang; Zhang, Jingchao; Zeng, Xiao Cheng

2018-03-01

The recently discovered two-dimensional (2D) layered material phosphorene has attracted considerable interest as a promising p-type semiconducting material. In this article, we review the recent advances in numerical studies of the thermal properties of monolayer phosphorene and phosphorene-based heterostructures. We first briefly review the commonly used first-principles and molecular dynamics (MD) approaches to evaluate the thermal conductivity and interfacial thermal resistance of 2D phosphorene. Principles of different steady-state and transient MD techniques have been elaborated on in detail. Next, we discuss the anisotropic thermal transport of phosphorene in zigzag and armchair chiral directions. Subsequently, the in-plane and cross-plane thermal transport in phosphorene-based heterostructures such as phosphorene/silicon and phosphorene/graphene is summarized. Finally, the numerical research in the field of thermal transport in 2D phosphorene is highlighted along with our perspective of potentials and opportunities of 2D phosphorenes in electronic applications such as photodetectors, field-effect transistors, lithium ion batteries, sodium ion batteries, and thermoelectric devices.

Numerical model for the breakdown of a molecular F{sub 2} bubble in molten FLiBe

Energy Technology Data Exchange (ETDEWEB)

Seto, K., E-mail: kelvin.seto@uoit.ca [Univ. of Ontario Inst. of Tech., Oshawa, ON (Canada)

2014-07-01

A novel one-dimensional numerical model of the breakdown for a fluorine bubble due to break-up and chemical reactions with dissolved UF{sub 4} and PuF{sub 4} in the molten salt reactor (MSR) volatilization process was developed. The results show that an initial bubble diameter of 4.0 cm would be required in order for it to reach the top of the volatilization reactor. Chemical reactions were found to be the primary cause of bubble breakdown. Physical characteristics (density and surface tension) were found to have a negligible effect on the breakdown process, as determined by a sensitivity analysis comparing molten Li to FLiBe. (author)

Numerical Hydrodynamics in General Relativity

Directory of Open Access Journals (Sweden)

Font José A.

2003-01-01

Full Text Available The current status of numerical solutions for the equations of ideal general relativistic hydrodynamics is reviewed. With respect to an earlier version of the article, the present update provides additional information on numerical schemes, and extends the discussion of astrophysical simulations in general relativistic hydrodynamics. Different formulations of the equations are presented, with special mention of conservative and hyperbolic formulations well-adapted to advanced numerical methods. A large sample of available numerical schemes is discussed, paying particular attention to solution procedures based on schemes exploiting the characteristic structure of the equations through linearized Riemann solvers. A comprehensive summary of astrophysical simulations in strong gravitational fields is presented. These include gravitational collapse, accretion onto black holes, and hydrodynamical evolutions of neutron stars. The material contained in these sections highlights the numerical challenges of various representative simulations. It also follows, to some extent, the chronological development of the field, concerning advances on the formulation of the gravitational field and hydrodynamic equations and the numerical methodology designed to solve them.

Uralic numerals : is the evolution of numeral system reconstructable? : (Reading new Václav Balzhek's book on numerals in Eurasia) / Vladimir Napolskich

Index Scriptorium Estoniae

Napolskich, Vladimir

2003-01-01

Rmt.: Balzhek, Václav. Numerals. Comparative-etymological analyses of numeral systems and their implications (saharan, nubian, egyptian, berber, kartvelian, ralic, altaic and indo-european languages). Brno, 1999. (Spisy Masarykovy Univerzity v Brné. Filozofická fakulta; 322). Ülevaade uurali keelte arvsõnu käsitlevast osast

Molecular dynamics of liquid crystals

Science.gov (United States)

Sarman, Sten

1997-02-01

We derive Green-Kubo relations for the viscosities of a nematic liquid crystal. The derivation is based on the application of a Gaussian constraint algorithm that makes the director angular velocity of a liquid crystal a constant of motion. Setting this velocity equal to zero means that a director-based coordinate system becomes an inertial frame and that the constraint torques do not do any work on the system. The system consequently remains in equilibrium. However, one generates a different equilibrium ensemble. The great advantage of this ensemble is that the Green-Kubo relations for the viscosities become linear combinations of time correlation function integrals, whereas they are complicated rational functions in the conventional canonical ensemble. This facilitates the numerical evaluation of the viscosities by molecular dynamics simulations.

Numerical semigroups and applications

CERN Document Server

Assi, Abdallah

2016-01-01

This work presents applications of numerical semigroups in Algebraic Geometry, Number Theory, and Coding Theory. Background on numerical semigroups is presented in the first two chapters, which introduce basic notation and fundamental concepts and irreducible numerical semigroups. The focus is in particular on free semigroups, which are irreducible; semigroups associated with planar curves are of this kind. The authors also introduce semigroups associated with irreducible meromorphic series, and show how these are used in order to present the properties of planar curves. Invariants of non-unique factorizations for numerical semigroups are also studied. These invariants are computationally accessible in this setting, and thus this monograph can be used as an introduction to Factorization Theory. Since factorizations and divisibility are strongly connected, the authors show some applications to AG Codes in the final section. The book will be of value for undergraduate students (especially those at a higher leve...

Multi-Scale Coupling Between Monte Carlo Molecular Simulation and Darcy-Scale Flow in Porous Media

KAUST Repository

Saad, Ahmed Mohamed

2016-06-01

In this work, an efficient coupling between Monte Carlo (MC) molecular simulation and Darcy-scale flow in porous media is presented. The cell centered finite difference method with non-uniform rectangular mesh were used to discretize the simulation domain and solve the governing equations. To speed up the MC simulations, we implemented a recently developed scheme that quickly generates MC Markov chains out of pre-computed ones, based on the reweighting and reconstruction algorithm. This method astonishingly reduces the required computational times by MC simulations from hours to seconds. To demonstrate the strength of the proposed coupling in terms of computational time efficiency and numerical accuracy in fluid properties, various numerical experiments covering different compressible single-phase flow scenarios were conducted. The novelty in the introduced scheme is in allowing an efficient coupling of the molecular scale and the Darcy\\'s one in reservoir simulators. This leads to an accurate description of thermodynamic behavior of the simulated reservoir fluids; consequently enhancing the confidence in the flow predictions in porous media.

Numerical problems in physics

CERN Document Server

Singh, Devraj

2015-01-01

Numerical Problems in Physics, Volume 1 is intended to serve the need of the students pursuing graduate and post graduate courses in universities with Physics and Materials Science as subject including those appearing in engineering, medical, and civil services entrance examinations. KEY FEATURES: * 29 chapters on Optics, Wave & Oscillations, Electromagnetic Field Theory, Solid State Physics & Modern Physics * 540 solved numerical problems of various universities and ompetitive examinations * 523 multiple choice questions for quick and clear understanding of subject matter * 567 unsolved numerical problems for grasping concepts of the various topic in Physics * 49 Figures for understanding problems and concept

Molecular sensors and molecular logic gates

International Nuclear Information System (INIS)

Georgiev, N.; Bojinov, V.

2013-01-01

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

Chasing down the triple-negative myeloproliferative neoplasms: Implications for molecular diagnostics.

Science.gov (United States)

Langabeer, Stephen E

2016-01-01

The majority of patients with classical myeloproliferative neoplasms (MPN) of polycythemia vera, essential thrombocythemia, and primary myelofibrosis harbor distinct disease-driving mutations within the JAK2 , CALR , or MPL genes. The term triple-negative has been recently applied to those MPN without evidence of these consistent mutations, prompting whole or targeted exome sequencing approaches to determine the driver mutational status of this subgroup. These strategies have identified numerous novel mutations that occur in alternative exons of both JAK2 and MPL , the majority of which result in functional activation. Current molecular diagnostic approaches may possess insufficient coverage to detect these alternative mutations, prompting further consideration of targeted exon sequencing into routine diagnostic practice. How to incorporate these illuminating findings into the expanding molecular diagnostic algorithm for MPN requires continual attention.

Molecular Outflows: Explosive versus Protostellar

Energy Technology Data Exchange (ETDEWEB)

Zapata, Luis A.; Rodríguez, Luis F.; Palau, Aina; Loinard, Laurent [Instituto de Radioastronomía y Astrofísica, UNAM, Apdo. Postal 3-72 (Xangari), 58089 Morelia, Michoacán, México (Mexico); Schmid-Burgk, Johannes [Max-Planck-Institut für Radioastronomie, Auf dem Hügel 69, D-53121, Bonn (Germany)

2017-02-10

With the recent recognition of a second, distinctive class of molecular outflows, namely the explosive ones not directly connected to the accretion–ejection process in star formation, a juxtaposition of the morphological and kinematic properties of both classes is warranted. By applying the same method used in Zapata et al., and using {sup 12}CO( J = 2-1) archival data from the Submillimeter Array, we contrast two well-known explosive objects, Orion KL and DR21, to HH 211 and DG Tau B, two flows representative of classical low-mass protostellar outflows. At the moment, there are only two well-established cases of explosive outflows, but with the full availability of ALMA we expect that more examples will be found in the near future. The main results are the largely different spatial distributions of the explosive flows, consisting of numerous narrow straight filament-like ejections with different orientations and in almost an isotropic configuration, the redshifted with respect to the blueshifted components of the flows (maximally separated in protostellar, largely overlapping in explosive outflows), the very-well-defined Hubble flow-like increase of velocity with distance from the origin in the explosive filaments versus the mostly non-organized CO velocity field in protostellar objects, and huge inequalities in mass, momentum, and energy of the two classes, at least for the case of low-mass flows. Finally, all the molecular filaments in the explosive outflows point back to approximately a central position (i.e., the place where its “exciting source” was located), contrary to the bulk of the molecular material within the protostellar outflows.

Foundations of children's numerical and mathematical skills: the roles of symbolic and nonsymbolic representations of numerical magnitude.

Science.gov (United States)

Lyons, Ian M; Ansari, Daniel

2015-01-01

Numerical and mathematical skills are critical predictors of academic success. The last three decades have seen a substantial growth in our understanding of how the human mind and brain represent and process numbers. In particular, research has shown that we share with animals the ability to represent numerical magnitude (the total number of items in a set) and that preverbal infants can process numerical magnitude. Further research has shown that similar processing signatures characterize numerical magnitude processing across species and developmental time. These findings suggest that an approximate system for nonsymbolic (e.g., dot arrays) numerical magnitude representation serves as the basis for the acquisition of cultural, symbolic (e.g., Arabic numerals) representations of numerical magnitude. This chapter explores this hypothesis by reviewing studies that have examined the relation between individual differences in nonsymbolic numerical magnitude processing and symbolic math abilities (e.g., arithmetic). Furthermore, we examine the extent to which the available literature provides strong evidence for a link between symbolic and nonsymbolic representations of numerical magnitude at the behavioral and neural levels of analysis. We conclude that claims that symbolic number abilities are grounded in the approximate system for the nonsymbolic representation of numerical magnitude are not strongly supported by the available evidence. Alternative models and future research directions are discussed. © 2015 Elsevier Inc. All rights reserved.

Accelerated sampling by infinite swapping of path integral molecular dynamics with surface hopping

Science.gov (United States)

Lu, Jianfeng; Zhou, Zhennan

2018-02-01

To accelerate the thermal equilibrium sampling of multi-level quantum systems, the infinite swapping limit of a recently proposed multi-level ring polymer representation is investigated. In the infinite swapping limit, the ring polymer evolves according to an averaged Hamiltonian with respect to all possible surface index configurations of the ring polymer and thus connects the surface hopping approach to the mean-field path-integral molecular dynamics. A multiscale integrator for the infinite swapping limit is also proposed to enable efficient sampling based on the limiting dynamics. Numerical results demonstrate the huge improvement of sampling efficiency of the infinite swapping compared with the direct simulation of path-integral molecular dynamics with surface hopping.

Probabilistic numerics and uncertainty in computations.

Science.gov (United States)

Hennig, Philipp; Osborne, Michael A; Girolami, Mark

2015-07-08

We deliver a call to arms for probabilistic numerical methods : algorithms for numerical tasks, including linear algebra, integration, optimization and solving differential equations, that return uncertainties in their calculations. Such uncertainties, arising from the loss of precision induced by numerical calculation with limited time or hardware, are important for much contemporary science and industry. Within applications such as climate science and astrophysics, the need to make decisions on the basis of computations with large and complex data have led to a renewed focus on the management of numerical uncertainty. We describe how several seminal classic numerical methods can be interpreted naturally as probabilistic inference. We then show that the probabilistic view suggests new algorithms that can flexibly be adapted to suit application specifics, while delivering improved empirical performance. We provide concrete illustrations of the benefits of probabilistic numeric algorithms on real scientific problems from astrometry and astronomical imaging, while highlighting open problems with these new algorithms. Finally, we describe how probabilistic numerical methods provide a coherent framework for identifying the uncertainty in calculations performed with a combination of numerical algorithms (e.g. both numerical optimizers and differential equation solvers), potentially allowing the diagnosis (and control) of error sources in computations.

Numerical Asymptotic Solutions Of Differential Equations

Science.gov (United States)

Thurston, Gaylen A.

1992-01-01

Numerical algorithms derived and compared with classical analytical methods. In method, expansions replaced with integrals evaluated numerically. Resulting numerical solutions retain linear independence, main advantage of asymptotic solutions.

[The molecular biology of epithelial ovarian cancer].

Science.gov (United States)

Leary, Alexandra; Pautier, Patricia; Tazi, Youssef; Morice, Philippe; Duvillard, Pierre; Gouy, Sébastien; Uzan, Catherine; Gauthier, Hélène; Balleyguier, Corinne; Lhommé, Catherine

2012-12-01

Epithelial ovarian cancer frequently presents at an advanced stage where the cornerstone of management remains surgery and platinum-based chemotherapy. Unfortunately, despite sometimes dramatic initial responses, advanced ovarian cancer almost invariably relapses. Little progress has been made in the identification of effective targeted-therapies for ovarian cancer. The majority of clinical trials investigating novel agents have been negative and the only approved targeted-therapy is bevacizumab, for which reliable predictive biomarkers still elude us. Ovarian cancer is treated as a uniform disease. Yet, biological studies have highlighted the heterogeneity of this malignancy with marked differences in histology, oncogenesis, prognosis, chemo-responsiveness, and molecular profile. Recent high throughput molecular analyses have identified a huge number of genomic/phenotypic alterations. Broadly speaking, high grade serous carcinomas (type II) display significant genomic instability and numerous amplifications and losses; low grade (type I) tumors are genomically stable but display frequent mutations. Importantly, many of these genomic alterations relate to known oncogenes for which targeted-therapies are available or in development. There is today a real potential for personalized medicine in ovarian cancer. We will review the current literature regarding the molecular characterization of epithelial ovarian cancer and discuss the biological rationale for a number of targeted strategies. In order to translate these biological advances into meaningful clinical improvements for our patients, it is imperative to incorporate translational research in ovarian cancer trials, a number of strategies will be proposed such as the acquisition of quality tumor samples, including sequential pre- and post-treatment biopsies, the potential of liquid biopsies, and novel trial designs more adapted to the molecular era of ovarian cancer research.

Free Software Development. 3. Numerical Description of Soft Acid with Soft Base Titration

Directory of Open Access Journals (Sweden)

Lorentz JÄNTSCHI

2002-12-01

Full Text Available The analytical methods of qualitative and quantitative determination of ions in solutions are very flexible to automation. The present work is focus on modeling the process of titration and presents a numerical simulation of acid-base titration. A PHP program to compute all iterations in titration process that solves a 3th rank equation to find value of pH for was built and is available through http internet protocol at the address: http://vl.academicdirect.org/molecular_dynamics/ab_titrations/v1.1/ The method allows expressing the value of pH in any point of titration process and permits to observe the equivalence point of titration.

Numerical analysis using Sage

CERN Document Server

Anastassiou, George A

2015-01-01

This is the first numerical analysis text to use Sage for the implementation of algorithms and can be used in a one-semester course for undergraduates in mathematics, math education, computer science/information technology, engineering, and physical sciences. The primary aim of this text is to simplify understanding of the theories and ideas from a numerical analysis/numerical methods course via a modern programming language like Sage. Aside from the presentation of fundamental theoretical notions of numerical analysis throughout the text, each chapter concludes with several exercises that are oriented to real-world application.  Answers may be verified using Sage.  The presented code, written in core components of Sage, are backward compatible, i.e., easily applicable to other software systems such as Mathematica®.  Sage is  open source software and uses Python-like syntax. Previous Python programming experience is not a requirement for the reader, though familiarity with any programming language is a p...