Magnetic and mechanical design of a 130 mm aperture Nb{sub 3}Sn dipole magnet

Energy Technology Data Exchange (ETDEWEB)

Felice, H.; Vedrine, P. [CEA Saclay, DAPNIA/SACM/LEAS, F-91191 Gif Sur Yvette, (France); Mailfert, A. [LEM, F-54500 Vandoeuvre Les Nancy, (France)

2007-07-01

For the next generation of dipoles for accelerators, two main challenges come into play. In one hand, high dipolar fields in the range of 13 to 15 T are targeted. In the other hand, large apertures (above 80 mm) are required in the interaction regions. These two requirements lead to two issues. First, a new superconductor has to replace the NbTi as its limits have been reached around 10 T with the LHC. The superconducting material liable to be its successor is the Nb{sub 3}Sn. However, it is a very mechanical stress sensitive material. Up to now, a mechanical stress of 150 MPa is supposed to degrade its critical properties. Second, large aperture dipole can not be considered with the well-known cosine theta design. Indeed, above 88 mm, azimuthal Lorentz forces in this magnetic configuration produces mechanical stresses on the coil midplane higher than the acceptable limit. In this paper, an alternative coil arrangement based on intersecting ellipses and limiting the mechanical stresses is proposed for a 130 mm aperture dipole. The first part of this paper is dedicated to the magnetic study of this magnet. We can underline the fact that the field quality required in particle accelerators can be reached with a bore field of about 13 T. The second part deals with the mechanical structure of the magnet which is necessary to withstand the Lorentz forces involved and to apply pre-stress. (authors)

Advances in quantum and molecular mechanical (QM/MM) simulations for organic and enzymatic reactions.

Science.gov (United States)

Acevedo, Orlando; Jorgensen, William L

2010-01-19

Application of combined quantum and molecular mechanical (QM/MM) methods focuses on predicting activation barriers and the structures of stationary points for organic and enzymatic reactions. Characterization of the factors that stabilize transition structures in solution and in enzyme active sites provides a basis for design and optimization of catalysts. Continued technological advances allowed for expansion from prototypical cases to mechanistic studies featuring detailed enzyme and condensed-phase environments with full integration of the QM calculations and configurational sampling. This required improved algorithms featuring fast QM methods, advances in computing changes in free energies including free-energy perturbation (FEP) calculations, and enhanced configurational sampling. In particular, the present Account highlights development of the PDDG/PM3 semi-empirical QM method, computation of multi-dimensional potentials of mean force (PMF), incorporation of on-the-fly QM in Monte Carlo (MC) simulations, and a polynomial quadrature method for efficient modeling of proton-transfer reactions. The utility of this QM/MM/MC/FEP methodology is illustrated for a variety of organic reactions including substitution, decarboxylation, elimination, and pericyclic reactions. A comparison to experimental kinetic results on medium effects has verified the accuracy of the QM/MM approach in the full range of solvents from hydrocarbons to water to ionic liquids. Corresponding results from ab initio and density functional theory (DFT) methods with continuum-based treatments of solvation reveal deficiencies, particularly for protic solvents. Also summarized in this Account are three specific QM/MM applications to biomolecular systems: (1) a recent study that clarified the mechanism for the reaction of 2-pyrone derivatives catalyzed by macrophomate synthase as a tandem Michael-aldol sequence rather than a Diels-Alder reaction, (2) elucidation of the mechanism of action of fatty

Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex

DEFF Research Database (Denmark)

Dohn, A. O.; Jónsson, E. Ö.; Levi, Gianluca

2017-01-01

A multiscale density functional theory-quantum mechanics/molecular mechanics (DFT-QM/MM) scheme is presented, based on an efficient electrostatic coupling between the electronic density obtained from a grid-based projector augmented wave (GPAW) implementation of density functional theory...... and a classical potential energy function. The scheme is implemented in a general fashion and can be used with various choices for the descriptions of the QM or MM regions. Tests on H2O clusters, ranging from dimer to decamer show that no systematic energy errors are introduced by the coupling that exceeds...

Field and structural analysis of 56 mm aperture dipole model magnets for the Large Hadron Collider

International Nuclear Information System (INIS)

Song, Naihao; Yamamoto, Akira; Shintomi, Takakazu; Hirabayashi, Hiromi; Yamaoka, Hiroshi; Terashima, A.

1996-01-01

A new dipole model magnet design has been made with an aperture of 56 mm according to re-optimization of the accelerator design for the Large Hadron Collider (LHC) to be built at CERN. A feature of symmetric/separate collar configuration in the new design proposed by KEK has been evaluated in terms of field quality and mechanical stability according to the process of the magnet fabrication, cool-down and excitations. The analysis has been carried out by using the finite element analysis code ANSYS, in linkage of field analysis with structural analysis. Effect of the deformation, due to electromagnetic force, on the field quality has been also investigated. Results of the analysis will be presented

Density-Dependent Formulation of Dispersion-Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models

DEFF Research Database (Denmark)

Curutchet, Carles; Cupellini, Lorenzo; Kongsted, Jacob

2018-01-01

embedding approaches, respectively, nonelectrostatic dispersion and repulsion interactions are instead commonly described through classical potentials despite their quantum mechanical origin. Here we present an extension of the Tkatchenko-Scheffler semiempirical van der Waals (vdWTS) scheme aimed......Mixed multiscale quantum/molecular mechanics (QM/MM) models are widely used to explore the structure, reactivity, and electronic properties of complex chemical systems. Whereas such models typically include electrostatics and potentially polarization in so-called electrostatic and polarizable...... at describing dispersion and repulsion interactions between quantum and classical regions within a QM/MM polarizable embedding framework. Starting from the vdWTSexpression, we define a dispersion and a repulsion term, both of them density-dependent and consistently based on a Lennard-Jones-like potential. We...

Density-Dependent Formulation of Dispersion-Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models.

Science.gov (United States)

Curutchet, Carles; Cupellini, Lorenzo; Kongsted, Jacob; Corni, Stefano; Frediani, Luca; Steindal, Arnfinn Hykkerud; Guido, Ciro A; Scalmani, Giovanni; Mennucci, Benedetta

2018-03-13

Mixed multiscale quantum/molecular mechanics (QM/MM) models are widely used to explore the structure, reactivity, and electronic properties of complex chemical systems. Whereas such models typically include electrostatics and potentially polarization in so-called electrostatic and polarizable embedding approaches, respectively, nonelectrostatic dispersion and repulsion interactions are instead commonly described through classical potentials despite their quantum mechanical origin. Here we present an extension of the Tkatchenko-Scheffler semiempirical van der Waals (vdW TS ) scheme aimed at describing dispersion and repulsion interactions between quantum and classical regions within a QM/MM polarizable embedding framework. Starting from the vdW TS expression, we define a dispersion and a repulsion term, both of them density-dependent and consistently based on a Lennard-Jones-like potential. We explore transferable atom type-based parametrization strategies for the MM parameters, based on either vdW TS calculations performed on isolated fragments or on a direct estimation of the parameters from atomic polarizabilities taken from a polarizable force field. We investigate the performance of the implementation by computing self-consistent interaction energies for the S22 benchmark set, designed to represent typical noncovalent interactions in biological systems, in both equilibrium and out-of-equilibrium geometries. Overall, our results suggest that the present implementation is a promising strategy to include dispersion and repulsion in multiscale QM/MM models incorporating their explicit dependence on the electronic density.

Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex.

Science.gov (United States)

Dohn, A O; Jónsson, E Ö; Levi, G; Mortensen, J J; Lopez-Acevedo, O; Thygesen, K S; Jacobsen, K W; Ulstrup, J; Henriksen, N E; Møller, K B; Jónsson, H

2017-12-12

A multiscale density functional theory-quantum mechanics/molecular mechanics (DFT-QM/MM) scheme is presented, based on an efficient electrostatic coupling between the electronic density obtained from a grid-based projector augmented wave (GPAW) implementation of density functional theory and a classical potential energy function. The scheme is implemented in a general fashion and can be used with various choices for the descriptions of the QM or MM regions. Tests on H 2 O clusters, ranging from dimer to decamer show that no systematic energy errors are introduced by the coupling that exceeds the differences in the QM and MM descriptions. Over 1 ns of liquid water, Born-Oppenheimer QM/MM molecular dynamics (MD) are sampled combining 10 parallel simulations, showing consistent liquid water structure over the QM/MM border. The method is applied in extensive parallel MD simulations of an aqueous solution of the diplatinum [Pt 2 (P 2 O 5 H 2 ) 4 ] 4- complex (PtPOP), spanning a total time period of roughly half a nanosecond. An average Pt-Pt distance deviating only 0.01 Å from experimental results, and a ground-state Pt-Pt oscillation frequency deviating by <2% from experimental results were obtained. The simulations highlight a remarkable harmonicity of the Pt-Pt oscillation, while also showing clear signs of Pt-H hydrogen bonding and directional coordination of water molecules along the Pt-Pt axis of the complex.

Chemical mechanical polisher technology for 300mm/0.18-0.13{mu}m semiconductor devices; 300mm/0.18-0.-0.13{mu}m sedai no CMP gijutsu

Energy Technology Data Exchange (ETDEWEB)

Tsujimura, M.; Kobayashi, F. [Ebara Corp., Tokyo (Japan)

1998-10-20

Described herein are problems involved in, and development points and measures for chemical mechanical polisher (CMP) technology for the generation of 300mm/0.18 to 0.13{mu}m semiconductor devices. Ebara has developed a CMP system for 300mm devices for I300I and Selete (semiconductor high-technologies). The polishing process conditions are set for the time being based on those for the 200mm devices, and the driver and machine structures are set at 2.25 times larger than those for the 200mm devices. Its space requirement is compacter at 1.3 times increase. The company has adopted a concept of `dry-in and dry-out,` which is not common for a CMP. This needs integration of the washer with the polisher, and aerodynamic designs for dust-free conditions. These are already developed for the 200mm devices, and applicable to the 300mm devices without causing any problem. The special chamber for the conventional CMP can be dispensed with, reducing cost. Expendables, such as slurry pad, are being developed to double their service lives and halve their consumption. 8 figs.

Electromagnetic and mechanical design of a 56 mm aperture mode dipole for the LHC

International Nuclear Information System (INIS)

Ahlbaeck, J.; Ikaeheimo, J.; Jaervi, J.

1994-01-01

The Large Hadron Collider (LHC) project is proposed as the future extension of the CERN accelerator complex. The LHC requires twin aperture superconducting dipoles of highest possible field to guide the proton beams in the existing LEP tunnel of 26.7 km circumference. This paper describes the electromagnetic and mechanical design of a 56 mm aperture model dipole for the LHC

A QM/MM study of the catalytic mechanism of nicotinamidase.

Science.gov (United States)

Sheng, Xiang; Liu, Yongjun

2014-02-28

Nicotinamidase (Pnc1) is a member of Zn-dependent amidohydrolases that hydrolyzes nicotinamide (NAM) to nicotinic acid (NA), which is a key step in the salvage pathway of NAD(+) biosynthesis. In this paper, the catalytic mechanism of Pnc1 has been investigated by using a combined quantum-mechanical/molecular-mechanical (QM/MM) approach based on the recently obtained crystal structure of Pnc1. The reaction pathway, the detail of each elementary step, the energetics of the whole catalytic cycle, and the roles of key residues and Zn-binding site are illuminated. Our calculation results indicate that the catalytic water molecule comes from the bulk solvent, which is then deprotonated by residue D8. D8 functions as a proton transfer station between C167 and NAM, while the activated C167 serves as the nucleophile. The residue K122 only plays a role in stabilizing intermediates and transition states. The oxyanion hole formed by the amide backbone nitrogen atoms of A163 and C167 has the function to stabilize the hydroxyl anion of nicotinamide. The Zn-binding site rather than a single Zn(2+) ion acts as a Lewis acid to influence the reaction. Two elementary steps, the activation of C167 in the deamination process and the decomposition of catalytic water in the hydrolysis process, correspond to the large energy barriers of 25.7 and 28.1 kcal mol(-1), respectively, meaning that both of them contribute a lot to the overall reaction barrier. Our results may provide useful information for the design of novel and efficient Pnc1 inhibitors and related biocatalytic applications.

A molecular mechanics (MM3(96)) force field for metal-amide complexes

International Nuclear Information System (INIS)

Hay, B.P.; Clement, O.; Sandrone, G.; Dixon, D.A.

1998-01-01

A molecular mechanics (MM3(96)) force field is reported for modeling metal complexes of amides in which the amide is coordinated through oxygen. This model uses a points-on-a-sphere approach which involves the parameterization of the Msingle bondO stretch, the Msingle bondO double-bond C bend, and the Msingle bondO double-bond Csingle bondX (X = C, H, N) torsion interactions. Relationships between force field parameters and metal ion properties (charge, ionic radius, and electronegativity) are presented that allow the application of this model to a wide range of metal ions. The model satisfactorily reproduces the structures of over fifty amide complexes with the alkaline earths, transition metals, lanthanides, and actinides

Mechanical Design of HD2, a 15 T Nb3Sn Dipole Magnet with a 35 mm Bore

Energy Technology Data Exchange (ETDEWEB)

Ferracin, P.; Bartlett, S.E.; Caspi, S.; Dietderich, D.R.; Gourlay, S.A.; Hafalia, A.R.; Hannaford, C.R.; Lietzke, A.F.; Mattafirri, S.; McInturff, A.D.; Sabbi, G.L.

2006-06-01

After the fabrication and test of HD1, a 16 T Nb{sub 3}Sn dipole magnet based on flat racetrack coil configuration, the Superconducting Magnet Program at Lawrence Berkeley National Laboratory (LBNL) is developing the Nb{sub 3}Sn dipole HD2. With a dipole field above 15 T, a 35 mm clear bore, and nominal field harmonics within a fraction of one unit, HD2 represents a further step towards the application of block-type coils to high-field accelerator magnets. The design features tilted racetrack-type ends, to avoid obstructing the beam path, and a 4 mm thick stainless steel tube, to support the coil during the preloading operation. The mechanical structure, similar to the one used for HD1, is based on an external aluminum shell pretensioned with pressurized bladders. Axial rods and stainless steel plates provide longitudinal support to the coil ends during magnet excitation. A 3D finite element analysis has been performed to evaluate stresses and deformations from assembly to excitation, with particular emphasis on conductor displacements due to Lorentz forces. Numerical results are presented and discussed.

A Structural Analysis of a Mechanical Heart Valve Prosthesis with Flat Leaflet

Science.gov (United States)

Kwon, Young Joo

This paper addresses the basic concept of MDO methodology and the structural analysis that should be performed in the design process of a mechanical heart valve prosthesis with flat leaflet using MDO methodology. In the structural design of the mechanical heart valve (MHV) prosthesis, the fluid mechanics analysis is executed for the blood flow passing through the leaflets of a mechanical heart valve prosthesis. Thereafter, the rigid body dynamics analysis of the leaflet motion is performed to obtain the structural condition for the structural mechanics analysis of the deformed leaflet. Then the structural mechanics analysis of the deformed leaflet follows to confirm the minimum thickness of the leaflet for the structural durability of the mechanical heart valve prosthesis. This paper shows that the minimum leaflet thickness can be evaluated to be 0.6mm among the suggested thicknesses.

X-ray analytics for 450-mm wafer; Roentgenanalytik fuer 450-mm-Wafer

Energy Technology Data Exchange (ETDEWEB)

Anon.

2014-09-15

The introduction of the 450-mm technology in the wafer fabrication and the further reduction of critical dimensions requires improved X-ray analysis methods. Therefor the PTB has concipated a metrology chamber for the characterization of 450-mm wafers, the crucial element of which is a multi-axis patent-pending manipulator.

Trace analysis for 300 MM wafers and processes with TXRF

International Nuclear Information System (INIS)

Nutsch, A.; Erdmann, V.; Zielonka, G.; Pfitzner, L.; Ryssel, H.

2000-01-01

Efficient fabrication of semiconductor devices is combined with an increasing size of silicon wafers. The contamination level of processes, media, and equipment has to decrease continuously. A new test laboratory for 300 mm was installed in view of the above mentioned aspects. Aside of numerous processing tools this platform consist electrical test methods, particle detection, vapor phase decomposition (VPD) preparation, and TXRF. The equipment is installed in a cleanroom. It is common to perform process or equipment control, development, evaluation and qualification with monitor wafers. The evaluation and the qualification of 300 mm equipment require direct TXRF on 300 mm wafers. A new TXRF setup was installed due to the wafer size of 300 mm. The 300 mm TXRF is equipped with tungsten and molybdenum anode. This combination allows a sensitive detection of elements with fluorescence energy below 10 keV for tungsten excitation. The molybdenum excitation enables the detection of a wide variety of elements. The detection sensitivity for the tungsten anode excited samples is ten times higher than for molybdenum anode measured samples. The system is calibrated with 1 ng Ni. This calibration shows a stability within 5 % when monitored to control system stability. Decreasing the amount of Ni linear results in a linear decrease of the measured Ni signal. This result is verified for a range of elements by multielement samples. New designs demand new processes and materials, e.g. ferroelectric layers and copper. The trace analysis of many of these materials is supported by the higher excitation energy of the molybdenum anode. Reclaim and recycling of 300 mm wafers demand for an accurate contamination control of the processes to avoid cross contamination. Polishing or etching result in modified surfaces. TXRF as a non-destructive test method allows the simultaneously detection of a variety of elements on differing surfaces in view of contamination control and process

Direct hydride shift mechanism and stereoselectivity of P450nor confirmed by QM/MM calculations.

Science.gov (United States)

Krámos, Balázs; Menyhárd, Dóra K; Oláh, Julianna

2012-01-19

Nitric oxide reductase (P450(nor)) found in Fusarium oxysporum catalyzes the reduction of nitric oxide to N(2)O in a multistep process. The reducing agent, NADH, is bound in the distal pocket of the enzyme, and direct hydride transfer occurs from NADH to the nitric oxide bound heme enzyme, forming intermediate I. Here we studied the possibility of hydride transfer from NADH to both the nitrogen and oxygen of the heme-bound nitric oxide, using quantum chemical and combined quantum mechanics/molecular mechanics (QM/MM) calculations, on two different protein models, representing both possible stereochemistries, a syn- and an anti-NADH arrangement. All calculations clearly favor hydride transfer to the nitrogen of nitric oxide, and the QM-only barrier and kinetic isotope effects are good agreement with the experimental values of intermediate I formation. We obtained higher barriers in the QM/MM calculations for both pathways, but hydride transfer to the nitrogen of nitric oxide is still clearly favored. The barriers obtained for the syn, Pro-R conformation of NADH are lower and show significantly less variation than the barriers obtained in the case of anti conformation. The effect of basis set and wide range of functionals on the obtained results are also discussed.

QM/MM hybrid calculation of biological macromolecules using a new interface program connecting QM and MM engines

Energy Technology Data Exchange (ETDEWEB)

Hagiwara, Yohsuke; Tateno, Masaru [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tennodai 1-1-1, Tsukuba Science City, Ibaraki 305-8571 (Japan); Ohta, Takehiro [Center for Computational Sciences, University of Tsukuba, Tennodai 1-1-1, Tsukuba Science City, Ibaraki 305-8577 (Japan)], E-mail: tateno@ccs.tsukuba.ac.jp

2009-02-11

An interface program connecting a quantum mechanics (QM) calculation engine, GAMESS, and a molecular mechanics (MM) calculation engine, AMBER, has been developed for QM/MM hybrid calculations. A protein-DNA complex is used as a test system to investigate the following two types of QM/MM schemes. In a 'subtractive' scheme, electrostatic interactions between QM/MM regions are truncated in QM calculations; in an 'additive' scheme, long-range electrostatic interactions within a cut-off distance from QM regions are introduced into one-electron integration terms of a QM Hamiltonian. In these calculations, 338 atoms are assigned as QM atoms using Hartree-Fock (HF)/density functional theory (DFT) hybrid all-electron calculations. By comparing the results of the additive and subtractive schemes, it is found that electronic structures are perturbed significantly by the introduction of MM partial charges surrounding QM regions, suggesting that biological processes occurring in functional sites are modulated by the surrounding structures. This also indicates that the effects of long-range electrostatic interactions involved in the QM Hamiltonian are crucial for accurate descriptions of electronic structures of biological macromolecules.

Analysis of hard coal quality for narrow size fraction under 20 mm

Science.gov (United States)

Niedoba, Tomasz; Pięta, Paulina

2018-01-01

The paper presents the results of an analysis of hard coal quality diversion in narrow size fraction by using taxonomic methods. Raw material samples were collected in selected mines of Upper Silesian Industrial Region and they were classified according to the Polish classification as types 31, 34.2 and 35. Then, each size fraction was characterized in terms of the following properties: density, ash content, calorific content, volatile content, total sulfur content and analytical moisture. As a result of the analysis it can be stated that the best quality in the entire range of the tested size fractions was the 34.2 coking coal type. At the same time, in terms of price parameters, high quality of raw material characterised the following size fractions: 0-6.3 mm of 31 energetic coal type and 0-3.15 mm of 35 coking coal type. The methods of grouping (Ward's method) and agglomeration (k-means method) have shown that the size fraction below 10 mm was characterized by higher quality in all the analyzed hard coal types. However, the selected taxonomic methods do not make it possible to identify individual size fraction or hard coal types based on chosen parameters.

Analysis of 38 GHz mmWave Propagation Characteristics of Urban Scenarios

DEFF Research Database (Denmark)

Rodriguez Larrad, Ignacio; Nguyen, Huan Cong; Sørensen, Troels Bundgaard

2015-01-01

The 38 GHz mm-wave frequency band is a strong candidate for the future deployment of wireless systems. Compared to lower frequency bands, propagation in the 38 GHz band is relatively unexplored for access networks in urban scenarios. This paper presents a detailed measurement-based analysis of ur...

Molecular cloning and analysis of Myc modulator 1 (Mm-1 from Bufo gargarizans (Amphibia: Anura

Directory of Open Access Journals (Sweden)

Ning Wang

2010-02-01

Full Text Available The protein of Myc modulator 1 (Mm-1 has been reported to repress the transcriptional activity of the proto-oncogene c-Myc in humans. Moreover, it was shown to be the subunit 5 of human prefoldin (PFD. So far, this gene and its homologs have been isolated and sequenced in many organisms, such as mammals and fish, but has not been sequenced for any amphibian or reptile. In order to better understand the function and evolution of Mm-1, we isolated a full-length Mm-1 cDNA (BgMm-1, GenBank accession no. EF211947 from Bufo gargarizans (Cantor, 1842 using RACE (rapid amplification of cDNA ends methods. Mm-1 in B. gargarizans is 755 bp long, comprising an open reading frame (ORF of 459 bp encoding 152 amino acids. The amino acid sequence had a prefoldin α-like domain, partially including a typical putative leucine zipper motif. BgMm-1 showed high similarity to its homolog of Mus musculus Linnaeus, 1758 (82% and Homo sapiens Linnaeus, 1758 MM-1 isoform a (81% at the amino acid level. The protein secondary structure modeled with the SWISS MODEL server revealed that there were two α-helices and four b-strands in BgMm-1 as its human orthologue, and both proteins belonged to the a class of PFD family. The phylogenetic relationships of Mm-1s from lower archaea to high mammals was consistent with the evolution of species, meanwhile the cluster result was consistent with the multiple alignment and the sequence identity analysis. RT-PCR (reverse transcriptase-polymerase chain reaction analysis demonstrated that BgMm-1 expressed widely in ten tissues of adult toad. These results can be helpful for the further investigation on the evolution of Mm-1.

PWV, Temperature and Wind Statistics at Sites Suitable For mm and Sub-mm Wavelengths Astronomy

Science.gov (United States)

Otarola, Angel; Travouillon, Tony; De Breuck, Carlos; Radford, Simon; Matsushita, Satoki; Pérez-Beaupuits, Juan P.

2018-01-01

Atmospheric water vapor is the main limiting factor of atmospheric transparency in the mm and sub-mm wavelength spectral windows. Thus, dry sites are needed for the installation and successful operation of radio astronomy observatories exploiting those spectral windows. Other parameters that play an important role in the mechanical response of radio telescopes exposed to the environmental conditions are: temperature, and in particular temperature gradients that induce thermal deformation of mechanical structures, as well as wind magnitude that induce pointing jitter affecting this way the required accuracy in the ability to point to a cosmic source during the observations. Temperature and wind are variables of special consideration when planning the installation and operations of large aperture radio telescopes. This work summarizes the statistics of precipitable water vapor (PWV), temperature and wind monitored at sites by the costal mountain range, as well as on t he west slope of the Andes mountain range in the region of Antofagasta, Chile. This information could prove useful for the planning of the Atacama Large-Aperture Submm/mm Telescope (AtLast).

Theoretical study of electron transfer mechanism in biological systems with a QM (MRSCI+DFT)/MM method

Energy Technology Data Exchange (ETDEWEB)

Takada, Toshikazu [Research Program for Computational Science, RIKEN 2-1, Hirosawa, Wako, Saitama 351-0198 (Japan)

2007-07-15

The goal of this project is to understand the charge separation mechanisms in biological systems using the molecular orbital theories. Specially, the charge separation in the photosynthetic reaction center is focused on, since the efficiency in use of the solar energy is extraordinary and the reason for it is still kept unknown. Here, a QM/MM theoretical scheme is employed to take the effects of the surrounding proteins onto the pigments into account. To describe such excited electronic structures, a unified theory by MRSCI and DFT is newly invented. For atoms in the MM space, a new sampling method has also been created, based on the statistical physics. By using these theoretical framework, the excited and positively charged states of the special pair, that is, chlorophyll dimmer are planning to be calculated this year.

Theoretical study of electron transfer mechanism in biological systems with a QM (MRSCI+DFT)/MM method

International Nuclear Information System (INIS)

Takada, Toshikazu

2007-01-01

The goal of this project is to understand the charge separation mechanisms in biological systems using the molecular orbital theories. Specially, the charge separation in the photosynthetic reaction center is focused on, since the efficiency in use of the solar energy is extraordinary and the reason for it is still kept unknown. Here, a QM/MM theoretical scheme is employed to take the effects of the surrounding proteins onto the pigments into account. To describe such excited electronic structures, a unified theory by MRSCI and DFT is newly invented. For atoms in the MM space, a new sampling method has also been created, based on the statistical physics. By using these theoretical framework, the excited and positively charged states of the special pair, that is, chlorophyll dimmer are planning to be calculated this year

Mineralogic Model (MM3.0) Analysis Model Report

Energy Technology Data Exchange (ETDEWEB)

C. Lum

2002-02-12

The purpose of this report is to document the Mineralogic Model (MM), Version 3.0 (MM3.0) with regard to data input, modeling methods, assumptions, uncertainties, limitations and validation of the model results, qualification status of the model, and the differences between Version 3.0 and previous versions. A three-dimensional (3-D) Mineralogic Model was developed for Yucca Mountain to support the analyses of hydrologic properties, radionuclide transport, mineral health hazards, repository performance, and repository design. Version 3.0 of the MM was developed from mineralogic data obtained from borehole samples. It consists of matrix mineral abundances as a function of x (easting), y (northing), and z (elevation), referenced to the stratigraphic framework defined in Version 3.1 of the Geologic Framework Model (GFM). The MM was developed specifically for incorporation into the 3-D Integrated Site Model (ISM). The MM enables project personnel to obtain calculated mineral abundances at any position, within any region, or within any stratigraphic unit in the model area. The significance of the MM for key aspects of site characterization and performance assessment is explained in the following subsections. This work was conducted in accordance with the Development Plan for the MM (CRWMS M&O 2000). The planning document for this Rev. 00, ICN 02 of this AMR is Technical Work Plan, TWP-NBS-GS-000003, Technical Work Plan for the Integrated Site Model, Process Model Report, Revision 01 (CRWMS M&O 2000). The purpose of this ICN is to record changes in the classification of input status by the resolution of the use of TBV software and data in this report. Constraints and limitations of the MM are discussed in the appropriate sections that follow. The MM is one component of the ISM, which has been developed to provide a consistent volumetric portrayal of the rock layers, rock properties, and mineralogy of the Yucca Mountain site. The ISM consists of three components: (1

Mineralogic Model (MM3.0) Analysis Model Report

International Nuclear Information System (INIS)

Lum, C.

2002-01-01

The purpose of this report is to document the Mineralogic Model (MM), Version 3.0 (MM3.0) with regard to data input, modeling methods, assumptions, uncertainties, limitations and validation of the model results, qualification status of the model, and the differences between Version 3.0 and previous versions. A three-dimensional (3-D) Mineralogic Model was developed for Yucca Mountain to support the analyses of hydrologic properties, radionuclide transport, mineral health hazards, repository performance, and repository design. Version 3.0 of the MM was developed from mineralogic data obtained from borehole samples. It consists of matrix mineral abundances as a function of x (easting), y (northing), and z (elevation), referenced to the stratigraphic framework defined in Version 3.1 of the Geologic Framework Model (GFM). The MM was developed specifically for incorporation into the 3-D Integrated Site Model (ISM). The MM enables project personnel to obtain calculated mineral abundances at any position, within any region, or within any stratigraphic unit in the model area. The significance of the MM for key aspects of site characterization and performance assessment is explained in the following subsections. This work was conducted in accordance with the Development Plan for the MM (CRWMS M and O 2000). The planning document for this Rev. 00, ICN 02 of this AMR is Technical Work Plan, TWP-NBS-GS-000003, Technical Work Plan for the Integrated Site Model, Process Model Report, Revision 01 (CRWMS M and O 2000). The purpose of this ICN is to record changes in the classification of input status by the resolution of the use of TBV software and data in this report. Constraints and limitations of the MM are discussed in the appropriate sections that follow. The MM is one component of the ISM, which has been developed to provide a consistent volumetric portrayal of the rock layers, rock properties, and mineralogy of the Yucca Mountain site. The ISM consists of three components

A Molecular Dynamics (MD) and Quantum Mechanics/Molecular Mechanics (QM/MM) Study on Ornithine Cyclodeaminase (OCD): A Tale of Two Iminiums

Science.gov (United States)

Ion, Bogdan F.; Bushnell, Eric A. C.; De Luna, Phil; Gauld, James W.

2012-01-01

Ornithine cyclodeaminase (OCD) is an NAD+-dependent deaminase that is found in bacterial species such as Pseudomonas putida. Importantly, it catalyzes the direct conversion of the amino acid L-ornithine to L-proline. Using molecular dynamics (MD) and a hybrid quantum mechanics/molecular mechanics (QM/MM) method in the ONIOM formalism, the catalytic mechanism of OCD has been examined. The rate limiting step is calculated to be the initial step in the overall mechanism: hydride transfer from the L-ornithine’s Cα–H group to the NAD+ cofactor with concomitant formation of a Cα=NH2 + Schiff base with a barrier of 90.6 kJ mol−1. Importantly, no water is observed within the active site during the MD simulations suitably positioned to hydrolyze the Cα=NH2 + intermediate to form the corresponding carbonyl. Instead, the reaction proceeds via a non-hydrolytic mechanism involving direct nucleophilic attack of the δ-amine at the Cα-position. This is then followed by cleavage and loss of the α-NH2 group to give the Δ1-pyrroline-2-carboxylate that is subsequently reduced to L-proline. PMID:23202934

A Molecular Dynamics (MD and Quantum Mechanics/Molecular Mechanics (QM/MM Study on Ornithine Cyclodeaminase (OCD: A Tale of Two Iminiums

Directory of Open Access Journals (Sweden)

James W. Gauld

2012-10-01

Full Text Available Ornithine cyclodeaminase (OCD is an NAD+-dependent deaminase that is found in bacterial species such as Pseudomonas putida. Importantly, it catalyzes the direct conversion of the amino acid L-ornithine to L-proline. Using molecular dynamics (MD and a hybrid quantum mechanics/molecular mechanics (QM/MM method in the ONIOM formalism, the catalytic mechanism of OCD has been examined. The rate limiting step is calculated to be the initial step in the overall mechanism: hydride transfer from the L-ornithine’s Cα–H group to the NAD+ cofactor with concomitant formation of a Cα=NH2+ Schiff base with a barrier of 90.6 kJ mol−1. Importantly, no water is observed within the active site during the MD simulations suitably positioned to hydrolyze the Cα=NH2+ intermediate to form the corresponding carbonyl. Instead, the reaction proceeds via a non-hydrolytic mechanism involving direct nucleophilic attack of the δ-amine at the Cα-position. This is then followed by cleavage and loss of the α-NH2 group to give the Δ1-pyrroline-2-carboxylate that is subsequently reduced to L-proline.

QM/MM free energy simulations: recent progress and challenges

Science.gov (United States)

Lu, Xiya; Fang, Dong; Ito, Shingo; Okamoto, Yuko; Ovchinnikov, Victor

2016-01-01

Due to the higher computational cost relative to pure molecular mechanical (MM) simulations, hybrid quantum mechanical/molecular mechanical (QM/MM) free energy simulations particularly require a careful consideration of balancing computational cost and accuracy. Here we review several recent developments in free energy methods most relevant to QM/MM simulations and discuss several topics motivated by these developments using simple but informative examples that involve processes in water. For chemical reactions, we highlight the value of invoking enhanced sampling technique (e.g., replica-exchange) in umbrella sampling calculations and the value of including collective environmental variables (e.g., hydration level) in metadynamics simulations; we also illustrate the sensitivity of string calculations, especially free energy along the path, to various parameters in the computation. Alchemical free energy simulations with a specific thermodynamic cycle are used to probe the effect of including the first solvation shell into the QM region when computing solvation free energies. For cases where high-level QM/MM potential functions are needed, we analyze two different approaches: the QM/MM-MFEP method of Yang and co-workers and perturbative correction to low-level QM/MM free energy results. For the examples analyzed here, both approaches seem productive although care needs to be exercised when analyzing the perturbative corrections. PMID:27563170

QM/MM Calculations with deMon2k

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Dennis R. Salahub

2015-03-01

Full Text Available The density functional code deMon2k employs a fitted density throughout (Auxiliary Density Functional Theory, which offers a great speed advantage without sacrificing necessary accuracy. Powerful Quantum Mechanical/Molecular Mechanical (QM/MM approaches are reviewed. Following an overview of the basic features of deMon2k that make it efficient while retaining accuracy, three QM/MM implementations are compared and contrasted. In the first, deMon2k is interfaced with the CHARMM MM code (CHARMM-deMon2k; in the second MM is coded directly within the deMon2k software; and in the third the Chemistry in Ruby (Cuby wrapper is used to drive the calculations. Cuby is also used in the context of constrained-DFT/MM calculations. Each of these implementations is described briefly; pros and cons are discussed and a few recent applications are described briefly. Applications include solvated ions and biomolecules, polyglutamine peptides important in polyQ neurodegenerative diseases, copper monooxygenases and ultra-rapid electron transfer in cryptochromes.

Simulation with quantum mechanics/molecular mechanics for drug discovery.

Science.gov (United States)

Barbault, Florent; Maurel, François

2015-10-01

Biological macromolecules, such as proteins or nucleic acids, are (still) molecules and thus they follow the same chemical rules that any simple molecule follows, even if their size generally renders accurate studies unhelpful. However, in the context of drug discovery, a detailed analysis of ligand association is required for understanding or predicting their interactions and hybrid quantum mechanics/molecular mechanics (QM/MM) computations are relevant tools to help elucidate this process. In this review, the authors explore the use of QM/MM for drug discovery. After a brief description of the molecular mechanics (MM) technique, the authors describe the subtractive and additive techniques for QM/MM computations. The authors then present several application cases in topics involved in drug discovery. QM/MM have been widely employed during the last decades to study chemical processes such as enzyme-inhibitor interactions. However, despite the enthusiasm around this area, plain MM simulations may be more meaningful than QM/MM. To obtain reliable results, the authors suggest fixing several keystone parameters according to the underlying chemistry of each studied system.

Investigation on the instability characteristics in MM-4U tandem mirror

International Nuclear Information System (INIS)

Ye Rubin; Ming Linzhou; Wu Guangun; Shi Qiang; Xu Liyun; Li Zhicai; Zhao Xiaochun

1995-06-01

The plasma fluctuation signals in MM-4U tandem mirror were investigated by using linear spectral analysis. Oscillation and propagation characteristics of the instability were obtained. the instability mode and probable exciting mechanism and a method for measuring electron temperature were deduced. The wave-wave nonlinear interaction processes were studied by using nonlinear spectral analysis technique. It is shown that the nonlinear three waves interaction process exists in the device as the main nonlinear process. The nonlinear interaction broadens the spectra of the instability

Mirrors design, analysis and manufacturing of the 550mm Korsch telescope experimental model

Science.gov (United States)

Huang, Po-Hsuan; Huang, Yi-Kai; Ling, Jer

2017-08-01

In 2015, NSPO (National Space Organization) began to develop the sub-meter resolution optical remote sensing instrument of the next generation optical remote sensing satellite which follow-on to FORMOSAT-5. Upgraded from the Ritchey-Chrétien Cassegrain telescope optical system of FORMOSAT-5, the experimental optical system of the advanced optical remote sensing instrument was enhanced to an off-axis Korsch telescope optical system which consists of five mirrors. It contains: (1) M1: 550mm diameter aperture primary mirror, (2) M2: secondary mirror, (3) M3: off-axis tertiary mirror, (4) FM1 and FM2: two folding flat mirrors, for purpose of limiting the overall volume, reducing the mass, and providing a long focal length and excellent optical performance. By the end of 2015, we implemented several important techniques including optical system design, opto-mechanical design, FEM and multi-physics analysis and optimization system in order to do a preliminary study and begin to develop and design these large-size lightweight aspheric mirrors and flat mirrors. The lightweight mirror design and opto-mechanical interface design were completed in August 2016. We then manufactured and polished these experimental model mirrors in Taiwan; all five mirrors ware completed as spherical surfaces by the end of 2016. Aspheric figuring, assembling tests and optical alignment verification of these mirrors will be done with a Korsch telescope experimental structure model in 2018.

[Coupled Analysis of Fluid-Structure Interaction of a Micro-Mechanical Valve for Glaucoma Drainage Devices].

Science.gov (United States)

Siewert, S; Sämann, M; Schmidt, W; Stiehm, M; Falke, K; Grabow, N; Guthoff, R; Schmitz, K-P

2015-12-01

Glaucoma is the leading cause of irreversible blindness worldwide. In therapeutically refractory cases, alloplastic glaucoma drainage devices (GDD) are being increasingly used to decrease intraocular pressure. Current devices are mainly limited by fibrotic encapsulation and postoperative hypotension. Preliminary studies have described the development of a glaucoma microstent to control aqueous humour drainage from the anterior chamber into the suprachoroidal space. One focus of these studies was on the design of a micro-mechanical valve placed in the anterior chamber to inhibit postoperative hypotension. The present report describes the coupled analysis of fluid-structure interaction (FSI) as basis for future improvements in the design micro-mechanical valves. FSI analysis was carried out with ANSYS 14.5 software. Solid and fluid geometry were combined in a model, and the corresponding material properties of silicone (Silastic Rx-50) and water at room temperature were assigned. The meshing of the solid and fluid domains was carried out in accordance with the results of a convergence study with tetrahedron elements. Structural and fluid mechanical boundary conditions completed the model. The FSI analysis takes into account geometric non-linearity and adaptive remeshing to consider changing geometry. A valve opening pressure of 3.26 mmHg was derived from the FSI analysis and correlates well with the results of preliminary experimental fluid mechanical studies. Flow resistance was calculated from non-linear pressure-flow characteristics as 8.5 × 10(-3) mmHg/µl  · min(-1) and 2.7 × 10(-3) mmHg/µl  · min(-1), respectively before and after valve opening pressure is exceeded. FSI analysis indicated leakage flow before valve opening, which is due to the simplified model geometry. The presented bidirectional coupled FSI analysis is a powerful tool for the development of new designs of micro-mechanical valves for GDD and may help to minimise the time and cost

Mathematical model of mechanical testing of bone-implant (4.5 mm LCP construct

Directory of Open Access Journals (Sweden)

Lucie Urbanová

2012-01-01

Full Text Available The study deals with the possibility of substituting time- and material-demanding mechanical testing of a bone defect fixation by mathematical modelling. Based on the mechanical model, a mathematical model of bone-implant construct stabilizing experimental segmental femoral bone defect (segmental ostectomy in a miniature pig ex vivo model using 4.5 mm titanium LCP was created. It was subsequently computer-loaded by forces acting parallel to the long axis of the construct. By the effect of the acting forces the displacement vector sum of individual construct points occurred. The greatest displacement was noted in the end segments of the bone in close proximity to ostectomy and in the area of the empty central plate hole (without screw at the level of the segmental bone defect. By studying the equivalent von Mises stress σEQV on LCP as part of the tested construct we found that the greatest changes of stress occur in the place of the empty central plate hole. The distribution of this strain was relatively symmetrical along both sides of the hole. The exceeding of the yield stress value and irreversible plastic deformations in this segment of LCP occurred at the acting of the force of 360 N. These findings are in line with the character of damage of the same construct loaded during its mechanic testing. We succeeded in creating a mathematical model of the bone-implant construct which may be further used for computer modelling of real loading of similar constructs chosen for fixation of bone defects in both experimental and clinical practice.

The catalytic mechanism of mouse renin studied with QM/MM calculations.

Science.gov (United States)

Brás, Natércia F; Ramos, Maria J; Fernandes, Pedro A

2012-09-28

Hypertension is a chronic condition that affects nearly 25% of adults worldwide. As the Renin-Angiotensin-Aldosterone System is implicated in the control of blood pressure and body fluid homeostasis, its combined blockage is an attractive therapeutic strategy currently in use for the treatment of several cardiovascular conditions. We have performed QM/MM calculations to study the mouse renin catalytic mechanism in atomistic detail, using the N-terminal His6-Asn14 segment of angiotensinogen as substrate. The enzymatic reaction (hydrolysis of the peptidic bond between residues in the 10th and 11th positions) occurs through a general acid/base mechanism and, surprisingly, it is characterized by three mechanistic steps: it begins with the creation of a first very stable tetrahedral gem-diol intermediate, followed by protonation of the peptidic bond nitrogen, giving rise to a second intermediate. In a final step the peptidic bond is completely cleaved and both gem-diol hydroxyl protons are transferred to the catalytic dyad (Asp32 and Asp215). The final reaction products are two separate peptides with carboxylic acid and amine extremities. The activation energy for the formation of the gem-diol intermediate was calculated as 23.68 kcal mol(-1), whereas for the other steps the values were 15.51 kcal mol(-1) and 14.40 kcal mol(-1), respectively. The rate limiting states were the reactants and the first transition state. The associated barrier (23.68 kcal mol(-1)) is close to the experimental values for the angiotensinogen substrate (19.6 kcal mol(-1)). We have also tested the influence of the density functional on the activation and reaction energies. All eight density functionals tested (B3LYP, B3LYP-D3, X3LYP, M06, B1B95, BMK, mPWB1K and B2PLYP) gave very similar results.

Buccal mucosa carcinoma: surgical margin less than 3 mm, not 5 mm, predicts locoregional recurrence

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Chiou Wen-Yen

2010-09-01

Full Text Available Abstract Background Most treatment failure of buccal mucosal cancer post surgery is locoregional recurrence. We tried to figure out how close the surgical margin being unsafe and needed further adjuvant treatment. Methods Between August 2000 and June 2008, a total of 110 patients with buccal mucosa carcinoma (25 with stage I, 31 with stage II, 11 with stage III, and 43 with Stage IV classified according to the American Joint Committee on Cancer 6th edition were treated with surgery alone (n = 32, surgery plus postoperative radiotherapy (n = 38 or surgery plus adjuvant concurrent chemoradiotherapy (n = 40. Main outcome measures: The primary endpoint was locoregional disease control. Results The median follow-up time at analysis was 25 months (range, 4-104 months. The 3-year locoregional control rates were significantly different when a 3-mm surgical margin (≤3 versus >3 mm, 71% versus 95%, p = 0.04 but not a 5-mm margin (75% versus 92%, p = 0.22 was used as the cut-off level. We also found a quantitative correlation between surgical margin and locoregional failure (hazard ratio, 2.16; 95% confidence interval, 1.14 - 4.11; p = 0.019. Multivariate analysis identified pN classification and surgical margin as independent factors affecting disease-free survival and locoregional control. Conclusions Narrow surgical margin ≤3 mm, but not 5 mm, is associated with high risk for locoregional recurrence of buccal mucosa carcinoma. More aggressive treatment after surgery is suggested.

Buccal mucosa carcinoma: surgical margin less than 3 mm, not 5 mm, predicts locoregional recurrence

International Nuclear Information System (INIS)

Chiou, Wen-Yen; Hung, Shih-Kai; Lin, Hon-Yi; Hsu, Feng-Chun; Lee, Moon-Sing; Ho, Hsu-Chueh; Su, Yu-Chieh; Lee, Ching-Chih; Hsieh, Chen-Hsi; Wang, Yao-Ching

2010-01-01

Most treatment failure of buccal mucosal cancer post surgery is locoregional recurrence. We tried to figure out how close the surgical margin being unsafe and needed further adjuvant treatment. Between August 2000 and June 2008, a total of 110 patients with buccal mucosa carcinoma (25 with stage I, 31 with stage II, 11 with stage III, and 43 with Stage IV classified according to the American Joint Committee on Cancer 6 th edition) were treated with surgery alone (n = 32), surgery plus postoperative radiotherapy (n = 38) or surgery plus adjuvant concurrent chemoradiotherapy (n = 40). Main outcome measures: The primary endpoint was locoregional disease control. The median follow-up time at analysis was 25 months (range, 4-104 months). The 3-year locoregional control rates were significantly different when a 3-mm surgical margin (≤3 versus >3 mm, 71% versus 95%, p = 0.04) but not a 5-mm margin (75% versus 92%, p = 0.22) was used as the cut-off level. We also found a quantitative correlation between surgical margin and locoregional failure (hazard ratio, 2.16; 95% confidence interval, 1.14 - 4.11; p = 0.019). Multivariate analysis identified pN classification and surgical margin as independent factors affecting disease-free survival and locoregional control. Narrow surgical margin ≤3 mm, but not 5 mm, is associated with high risk for locoregional recurrence of buccal mucosa carcinoma. More aggressive treatment after surgery is suggested

Analysis of microstructure and mechanical properties of aluminium-copper joints welded by FSW process

Science.gov (United States)

Iordache, M.; Sicoe, G.; Iacomi, D.; Niţu, E.; Ducu, C.

2017-08-01

The research conducted in this article aimed to check the quality of joining some dissimilar materials Al-Cu by determining the mechanical properties and microstructure analysis. For the experimental measurements there were used tin alloy Al - EN-AW-1050A with a thickness of 2 mm and Cu99 sheet with a thickness of 2 mm, joined by FSW weld overlay. The main welding parameters were: rotating speed of the rotating element 1400 rev/min, speed of the rotating element 50 mm/min. The experimental results were determined on samples specially prepared for metallographic analysis. In order to prepare samples for their characterization, there was designed and built a device that allowed simultaneous positioning and fixing for grinding. The characteristics analyzed in the joint welded samples were mictrostructure, microhardness and residual stresses. The techniques used to determine these characteristics were optical microscopy, electron microscopy with fluorescence radioactive elemental analysis (EDS), Vickers microhardness line - HV0.3 and X-ray diffractometry.

Towards the mechanical characterization of abdominal wall by inverse analysis.

Science.gov (United States)

Simón-Allué, R; Calvo, B; Oberai, A A; Barbone, P E

2017-02-01

The aim of this study is to characterize the passive mechanical behaviour of abdominal wall in vivo in an animal model using only external cameras and numerical analysis. The main objective lies in defining a methodology that provides in vivo information of a specific patient without altering mechanical properties. It is demonstrated in the mechanical study of abdomen for hernia purposes. Mechanical tests consisted on pneumoperitoneum tests performed on New Zealand rabbits, where inner pressure was varied from 0mmHg to 12mmHg. Changes in the external abdominal surface were recorded and several points were tracked. Based on their coordinates we reconstructed a 3D finite element model of the abdominal wall, considering an incompressible hyperelastic material model defined by two parameters. The spatial distributions of these parameters (shear modulus and non linear parameter) were calculated by inverse analysis, using two different types of regularization: Total Variation Diminishing (TVD) and Tikhonov (H 1 ). After solving the inverse problem, the distribution of the material parameters were obtained along the abdominal surface. Accuracy of the results was evaluated for the last level of pressure. Results revealed a higher value of the shear modulus in a wide stripe along the craneo-caudal direction, associated with the presence of linea alba in conjunction with fascias and rectus abdominis. Non linear parameter distribution was smoother and the location of higher values varied with the regularization type. Both regularizations proved to yield in an accurate predicted displacement field, but H 1 obtained a smoother material parameter distribution while TVD included some discontinuities. The methodology here presented was able to characterize in vivo the passive non linear mechanical response of the abdominal wall. Copyright © 2016 Elsevier Ltd. All rights reserved.

On the difference between additive and subtractive QM/MM calculations

Science.gov (United States)

Cao, Lili; Ryde, Ulf

2018-04-01

The combined quantum mechanical (QM) and molecular mechanical (MM) approach (QM/MM) is a popular method to study reactions in biochemical macromolecules. Even if the general procedure of using QM for a small, but interesting part of the system and MM for the rest is common to all approaches, the details of the implementations vary extensively, especially the treatment of the interface between the two systems. For example, QM/MM can use either additive or subtractive schemes, of which the former is often said to be preferable, although the two schemes are often mixed up with mechanical and electrostatic embedding. In this article, we clarify the similarities and differences of the two approaches. We show that inherently, the two approaches should be identical and in practice require the same sets of parameters. However, the subtractive scheme provides an opportunity to correct errors introduced by the truncation of the QM system, i.e. the link atoms, but such corrections require additional MM parameters for the QM system. We describe and test three types of link-atom correction, viz. for van der Waals, electrostatic and bonded interactions. The calculations show that electrostatic and bonded link-atom corrections often give rise to problems in the geometries and energies. The van der Waals link-atom corrections are quite small and give results similar to a pure additive QM/MM scheme. Therefore, both approaches can be recommended.

On the Difference Between Additive and Subtractive QM/MM Calculations

Directory of Open Access Journals (Sweden)

Lili Cao

2018-04-01

Full Text Available The combined quantum mechanical (QM and molecular mechanical (MM approach (QM/MM is a popular method to study reactions in biochemical macromolecules. Even if the general procedure of using QM for a small, but interesting part of the system and MM for the rest is common to all approaches, the details of the implementations vary extensively, especially the treatment of the interface between the two systems. For example, QM/MM can use either additive or subtractive schemes, of which the former is often said to be preferable, although the two schemes are often mixed up with mechanical and electrostatic embedding. In this article, we clarify the similarities and differences of the two approaches. We show that inherently, the two approaches should be identical and in practice require the same sets of parameters. However, the subtractive scheme provides an opportunity to correct errors introduced by the truncation of the QM system, i.e., the link atoms, but such corrections require additional MM parameters for the QM system. We describe and test three types of link-atom correction, viz. for van der Waals, electrostatic, and bonded interactions. The calculations show that electrostatic and bonded link-atom corrections often give rise to problems in the geometries and energies. The van der Waals link-atom corrections are quite small and give results similar to a pure additive QM/MM scheme. Therefore, both approaches can be recommended.

Understanding the Catalytic Mechanism and the Nature of the Transition State of an Attractive Drug-Target Enzyme (Shikimate Kinase) by Quantum Mechanical/Molecular Mechanical (QM/MM) Studies.

Science.gov (United States)

Yao, Jianzhuang; Wang, Xia; Luo, Haixia; Gu, Pengfei

2017-11-16

Shikimate kinase (SK) is the fifth bacterial enzyme involved in the shikimate pathway for biosynthesis of life-indispensable components, such as aromatic amino acids. The absence of the shikimate pathway in humans makes SK an attractive target for the rational design of drugs aimed at pathogenesis bacteria, such as Mycobacterium tuberculosis and Helicobacter pylori. However, an effective inhibitor of SK (e.g., a transition-state analogue) is still not available on the market due, at least in part, to a lack of knowledge on the catalytic mechanism and the nature of the rate-limiting transition state. Herein, quantum mechanical/molecular mechanical (QM/MM) reaction coordinate, molecular dynamics (MD), and free-energy simulations have been performed to answer these questions. The results presented herein demonstrate that the phosphoryl-transfer process, which is the rate-limiting step of SK-catalyzed phosphorylation of shikimic acid (SKM), is a concerted one-step reaction proceeding through a loose transition state. The computational results agree well with those of experimental studies, specifically NMR results, X-ray crystal structure observation, and activation free-energy barrier. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Effects of heat input on mechanical properties of metal inert gas welded 1.6 mm thick galvanized steel sheet

International Nuclear Information System (INIS)

Rafiqul, M I; Ishak, M; Rahman, M M

2012-01-01

It is usually a lot easier and less expensive to galvanize steel before it is welded into useful products. Galvanizing afterwards is almost impossible. In this research work, Galvanized Steel was welded by using the ER 308L stainless steel filler material. This work was done to find out an alternative way of welding and investigate the effects of heat input on the mechanical properties of butt welded joints of Galvanized Steel. A 13.7 kW maximum capacity MIG welding machine was used to join 1.6 mm thick sheet of galvanized steel with V groove and no gap between mm. Heat inputs was gradually increased from 21.06 to 25.07 joules/mm in this study. The result shows almost macro defects free welding and with increasing heat input the ultimate tensile strength and welding efficiency decrease. The Vickers hardness also decreases at HAZ with increasing heat input and for each individual specimen; hardness was lowest in heat affected zone (HAZ), intermediate in base metal and maximum in welded zone. The fracture for all specimens was in the heat affected zone while testing in the universal testing machine.

Effects of heat input on mechanical properties of metal inert gas welded 1.6 mm thick galvanized steel sheet

Science.gov (United States)

Rafiqul, M. I.; Ishak, M.; Rahman, M. M.

2012-09-01

It is usually a lot easier and less expensive to galvanize steel before it is welded into useful products. Galvanizing afterwards is almost impossible. In this research work, Galvanized Steel was welded by using the ER 308L stainless steel filler material. This work was done to find out an alternative way of welding and investigate the effects of heat input on the mechanical properties of butt welded joints of Galvanized Steel. A 13.7 kW maximum capacity MIG welding machine was used to join 1.6 mm thick sheet of galvanized steel with V groove and no gap between mm. Heat inputs was gradually increased from 21.06 to 25.07 joules/mm in this study. The result shows almost macro defects free welding and with increasing heat input the ultimate tensile strength and welding efficiency decrease. The Vickers hardness also decreases at HAZ with increasing heat input and for each individual specimen; hardness was lowest in heat affected zone (HAZ), intermediate in base metal and maximum in welded zone. The fracture for all specimens was in the heat affected zone while testing in the universal testing machine.

QM/MM-MD simulations of conjugated polyelectrolytes

DEFF Research Database (Denmark)

Sjöqvist, Jonas; Linares, Mathieu; Mikkelsen, Kurt Valentin

2014-01-01

A methodological development is reported for the study of luminescence properties of conjugated polyelectrolytes, encompassing systems in which dihedral rotational barriers are easily overcome at room temperature. The components of the model include (i) a molecular mechanics (MM) force field desc...

Efficient approach to obtain free energy gradient using QM/MM MD simulation

International Nuclear Information System (INIS)

Asada, Toshio; Koseki, Shiro; Ando, Kanta

2015-01-01

The efficient computational approach denoted as charge and atom dipole response kernel (CDRK) model to consider polarization effects of the quantum mechanical (QM) region is described using the charge response and the atom dipole response kernels for free energy gradient (FEG) calculations in the quantum mechanical/molecular mechanical (QM/MM) method. CDRK model can reasonably reproduce energies and also energy gradients of QM and MM atoms obtained by expensive QM/MM calculations in a drastically reduced computational time. This model is applied on the acylation reaction in hydrated trypsin-BPTI complex to optimize the reaction path on the free energy surface by means of FEG and the nudged elastic band (NEB) method

11th IFToMM International Symposium on Science of Mechanisms and Machines

CERN Document Server

2014-01-01

The general topic of the symposium follows mechanisms development through all stages of conception, modeling, analysis, synthesis and control to advanced product design.  This volume brings together the latest results in the field and celebrates a series of conferences that has been running for 40 years. The contributors and the editor are world leaders in their field.   .

Thirteen-Year Evaluation of Highly Cross-Linked Polyethylene Articulating With Either 28-mm or 36-mm Femoral Heads Using Radiostereometric Analysis and Computerized Tomography

DEFF Research Database (Denmark)

Nebergall, Audrey K; Greene, Meridith E; Rubash, Harry E

2016-01-01

BACKGROUND: The objective of this 13-year prospective evaluation of highly cross-linked ultra high molecular weight polyethylene (HXLPE) was to (1) assess the long-term wear of HXLPE articulating with 2 femoral head sizes using radiostereometric analysis (RSA) and to (2) determine if osteolysis...... is a concern with this material through the use of plain radiographs and computerized tomography (CT). METHODS: All patients received a Longevity HXLPE liner with tantalum beads and either a 28-mm or 36-mm femoral head. Twelve patients (6 in each head size group) agreed to return for 13-year RSA, plain...... scan revealed areas of remodeling of this graft. One patient's 13-year plain radiographs showed evidence of cup loosening and linear radiolucencies in zones 2 and 3. CONCLUSION: There was no evidence of significant wear over time using RSA. The CT scans did not show evidence of osteolysis due to wear...

1st International Conference of IFToMM Italy

CERN Document Server

Gasparetto, Alessandro

2017-01-01

This volume contains the Proceedings of the First International Conference of IFToMM Italy (IFIT2016), held at the University of Padova, Vicenza, Italy, on December 1-2, 2016. The book contains contributions on the latest advances on Mechanism and Machine Science. The fifty-nine papers deal with such topics as biomechanical engineering, history of mechanism and machine science, linkages and mechanical controls, multi-body dynamics, reliability, robotics and mechatronics, transportation machinery, tribology, and vibrations.

Mechanical analysis of ceramic heat being part of hip prosthesis with presence of cracks

International Nuclear Information System (INIS)

Ravagli, E.

1995-03-01

This report still pursues the aim of carrying out a systematic mechanical analysis of a ceramic heat being part of a modular hig prosthesis, in order to characterize it exhaustively, i. e. to assess its performances and some of its main specifications. A mechanical analysis of a second case is carried out here, the presence of head cracks being taken into account. The evaluations made lead to the conclusion that the head should not show cracks bigger than 100 mm. This study is performed in the frame of the STRIDE-CETMA project, which is aimed at founding and developing a centre for technologically advanced materials in Brindisi technology park (Italy)

Comparison between 4.0-mm stainless steel and 4.75-mm titanium alloy single-rod spinal instrumentation for anterior thoracoscopic scoliosis surgery.

Science.gov (United States)

Yoon, Seung Hwan; Ugrinow, Valerie L; Upasani, Vidyadhar V; Pawelek, Jeff B; Newton, Peter O

2008-09-15

Retrospective review of a consecutive, single surgeon case series. To compare minimum 2-year postoperative outcomes between 4.0-mm stainless steel and 4.75-mm titanium alloy single-rod anterior thoracoscopic instrumentation for the treatment of thoracic idiopathic scoliosis. Advances in anterior thoracoscopic spinal instrumentation for scoliosis have attempted to mitigate the postoperative complications of rod failure, pseudarthrosis, and deformity progression. Biomechanical data suggest that the 4.75-mm titanium construct has a lower risk of fatigue failure compared to the 4.0-mm stainless steel construct. Sixty-four consecutive anterior thoracoscopic spinal instrumentation cases in patients with thoracic scoliosis performed by a single surgeon and with minimum 2-year follow-up were retrospectively reviewed. The first 34 cases used a 4.0-mm stainless steel (SS) construct, whereas the subsequent 30 cases used a 4.75-mm titanium (Ti) alloy instrumentation system. The first 10 SS cases and the first 5 Ti cases were excluded from the statistical comparison to account for a potential learning curve effect. A multivariate analysis of variance (P 0.13). The average follow-up in the SS group was, however, significantly longer than in the Ti group (4.0 +/- 1.4 years vs. 2.3 +/- 1.0 years; P = 0.001). Preop main thoracic Cobb angles were similar between the 2 groups (P = 0.62); however, the 2-year main thoracic Cobb was significantly smaller (P = 0.03) and the 2-year percent correction was significantly greater in the Ti group (P = 0.03). Five patients (21%) in the SS group had a pseudarthrosis, 3 (13%) experienced rod failure, and 2 (8%) required a revision posterior spinal fusion. In the Ti group, 2 patients (8%) had a pseudarthrosis, and no patient experienced rod failure or required a revision procedure. Although the average follow-up in the Ti group was significantly shorter than in the SS group, the 4.75-mm titanium alloy construct resulted in improved maintenance of

MmWave Vehicle-to-Infrastructure Communication :Analysis of Urban Microcellular Networks

Science.gov (United States)

2017-05-01

Vehicle-to-infrastructure (V2I) communication may provide high data rates to vehicles via millimeterwave (mmWave) microcellular networks. This report uses stochastic geometry to analyze the coverage of urban mmWave microcellular networks. Prior work ...

Fabrication and Analysis of 150 mm Aperture Nb$_{3}$Sn LARP MQXF Coils

CERN Document Server

Holik, E F; Anerella, M; Bossert, R; Cavanna, E; Cheng, D; Dietderich, D R; Ferracin, P; Ghosh, A K; Izquierdo Bermudez, S; Krave, S; Nobrega, A; Perez, J C; Pong, I; Rochepault; Sabbi, G L; Schmalzle, J; Yu, M

2016-01-01

The US LHC Accelerator Research Program (LARP) and CERN are combining efforts for the HiLumi-LHC upgrade to design and fabricate 150 mm aperture, interaction region quadrupoles with a nominal gradient of 130 T/m using Nb$_{3}$Sn. To successfully produce the necessary long MQXF triplets, the HiLumi-LHC collaboration is systematically reducing risk and design modification by heavily relying upon the experience gained from the successful 120 mm aperture LARP HQ program. First generation MQXF short (MQXFS) coils were predominately a scaling up of the HQ quadrupole design allowing comparable cable expansion during Nb$_{3}$Sn formation heat treatment and increased insulation fraction for electrical robustness. A total of 13 first generation MQXFS coils were fabricated between LARP and CERN. Systematic differences in coil size, coil alignment symmetry, and coil length contraction during heat treatment are observed and likely due to slight variances in tooling and insulation/cable systems. Analysis of coil cross sect...

A new methodology for the preparation of 1 mm film for TEM analysis of austenitic steels irradiated with neutrons

International Nuclear Information System (INIS)

Bublikova, P.; Rosnecky, V.; Srba, V.; Michalicka, J.

2014-01-01

The methodology describes the process of manufacturing 1 mm steel sheets by the method of handling the tensile samples, cutting the samples after the tensile test in the tapered part of the neck by manipulators in a shielded environment of bittersweet chamber, grinding of active samples in glove boxes, cutting out sheets with 1 mm diameter with a special punch and the final electrolytic polishing of 1 mm films for TEM analysis of radiation defects in the transparent area of the film. (authors)

Results from a partial lifetime test of a 40 mm-aperture 17 mm SSC model dipole

International Nuclear Information System (INIS)

Radusewicz, P.; Devred, A.; Bush, T.; Coombes, R.; DiMarco, J.; Goodzeit, C.; Kuzminski, J.; Ogitsu, T.; Potter, J.; Puglisi, M.; Sanger, P.; Schermer, R.; Tompkins, J.; Yu, Y.; Zhao, Y.; Zheng, H.; Anerella, M.; Cottingham, J.; Ganetis, G.; Garber, M.; Ghosh, A.; Greene, A.; Gupta, R.; Jain, A.; Kahn, S.; Kelly, E.; Morgan, G.; Muratore, J.; Prodell, A.; Rehak, M.; Roher, E.P.; Sampson, W.; Shutt, R.; Thomas, R.; Thompson, P.; Wanderer, P.; Willen, E.; Bleadon, M.; Hanft, R.; Kuchnir, M.; Mantsch, P.; Mazur, P.O.; Orris, D.; Peterson, T.; Strait, J.; Royett, J.; Scanlan, R.; Taylor, C.

1992-03-01

A 40-mm-aperture, 17-m-long Superconducting Super Collider (SSC) model dipole was assembled at Brookhaven National Laboratory (BNL) and tested initially at Fermi National Accelerator Lab (FNAL) and later at BNL. At BNL an extended cycle test was devised to examine the magnet's performance through numerous cold tests and thermal cycles. This paper discusses the magnet's mechanical and quench performance and magnet field measurements during the tests

Valuing spectrum at mm wavelengths for cellular networks

OpenAIRE

Shaw, B. A.; Beltrán, H. F.; Sowerby, K. W.

2017-01-01

This paper investigates the economic value of spectrum at mm wavelengths. The analysis uses four techniques to value spectrum, namely a benchmarking comparison, a discounted cash flow analysis, a real options approach and a deprival method. The methods to calculate spectrum value presented in this paper can be used for any spectrum band and in any country. However, to determine the value of mm wavelengths for cellular networks, we have used data from New Zealand, specifically for the existing...

FT-Raman and QM/MM study of the interaction between histamine and DNA

International Nuclear Information System (INIS)

Ruiz-Chica, A.J.; Soriano, A.; Tunon, I.; Sanchez-Jimenez, F.M.; Silla, E.; Ramirez, F.J.

2006-01-01

The interaction between histamine and highly polymerized calf-thymus DNA has been investigated using FT-Raman spectroscopy and the hybrid QM/MM (quantum mechanics/molecular mechanics) methodology. Raman spectra of solutions containing histamine and calf-thymus DNA, at different molar ratios, were recorded. Solutions were prepared at physiological settings of pH and ionic strength, using both natural and heavy water as the solvent. The analysis of the spectral changes on the DNA Raman spectra when adding different concentrations of histamine allowed us to identify the reactive sites of DNA and histamine, which were used to built two minor groove and one intercalated binding models. They were further used as starting points of the QM/MM theoretical study. However, minimal energy points were only reached for the two minor groove models. For each optimized structure, we calculated analytical force constants of histamine molecule in order to perform the vibrational dynamics. Normal mode descriptions allowed us to compare calculated wavenumbers for DNA-interacting histamine to those measured in the Raman spectra of DNA-histamine solutions

Influence of Striking Edge Radius (2 mm versus 8 mm) on Instrumented Charpy Data and Absorbed Energies

Energy Technology Data Exchange (ETDEWEB)

Lucon, E.

2008-08-15

The most commonly used test standards for performing Charpy impact tests (ISO 148 and ASTM E 23) envisage the use of strikers having different radii of the striking edge, i.e. 2 mm (ISO) and 8 mm (ASTM). The effect of striker geometry on Charpy results was extensively studied in the past in terms of absorbed energy measured by the machine encoder, but few investigations are available on the influence of striker configuration on the results of instrumented Charpy tests (characteristic forces, displacements and integrated energy). In this paper, these effects are investigated based on the analysis of published results from three interlaboratory studies and some unpublished Charpy data obtained at SCK-CEN. The instrumented variables which are the most sensitive to the radius of the striking edge are the maximum force and its corresponding displacement, with 8mm-strikers providing systematically higher values. Absorbed energies, obtained both from the instrumented trace and from the pendulum encoder, are almost insensitive to the type of striker up to 200 J. For higher energy levels, the values obtained from 8mm strikers become progressively larger. Data scatter is generally higher for 2mm-strikers.

Initial results from 50mm short SSC dipoles at Fermilab

International Nuclear Information System (INIS)

Bossert, R.C.; Brandt, J.S.; Carson, J.A.; Coulter, K.; Delchamps, S.; Ewald, K.D.; Fulton, H.; Gonczy, I.; Gourlay, S.A.; Jaffery, T.S.; Kinney, W.; Koska, W.; Lamm, M.J.; Strait, J.B.; Wake, M.; Gordon, M.; Hassan, N.; Sims, R.; Winters, M.

1991-03-01

Several short model SSC 50 mm bore dipoles are being built and tested at Fermilab. Mechanical design of these magnets has been determined from experience involved in the construction and testing of 40 mm dipoles. Construction experience includes coil winding, curing and measuring, coil end part design and fabrication, ground insulation, instrumentation, collaring and yoke assembly. Fabrication techniques are explained and construction problems are discussed. Similarities and differences from the 40 mm dipole tooling and management components are outlined. Test results from the first models are presented. 19 refs., 12 figs

Opto-mechanical design and development of a 460mm diffractive transmissive telescope

Science.gov (United States)

Qi, Bo; Wang, Lihua; Cui, Zhangang; Bian, Jiang; Xiang, Sihua; Ma, Haotong; Fan, Bin

2018-01-01

Using lightweight, replicated diffractive optics, we can construct extremely large aperture telescopes in space.The transmissive primary significantly reduces the sensitivities to out of plane motion as compared to reflective systems while reducing the manufacturing time and costs. This paper focuses on the design, fabrication and ground demonstration of a 460mm diffractive transmissive telescope the primary F/# is 6, optical field of view is 0.2° imagine bandwidth is 486nm 656nm.The design method of diffractive optical system was verified, the ability to capture a high-quality image using diffractive telescope collection optics was tested.The results show that the limit resolution is 94lp/mm, the diffractive system has a good imagine performance with broad bandwidths. This technology is particularly promising as a means to achieve extremely large optical primaries from compact, lightweight packages.

Comparison of a clinical gait analysis method using videography and temporal-distance measures with 16-mm cinematography.

Science.gov (United States)

Stuberg, W A; Colerick, V L; Blanke, D J; Bruce, W

1988-08-01

The purpose of this study was to compare a clinical gait analysis method using videography and temporal-distance measures with 16-mm cinematography in a gait analysis laboratory. Ten children with a diagnosis of cerebral palsy (means age = 8.8 +/- 2.7 years) and 9 healthy children (means age = 8.9 +/- 2.4 years) participated in the study. Stride length, walking velocity, and goniometric measurements of the hip, knee, and ankle were recorded using the two gait analysis methods. A multivariate analysis of variance was used to determine significant differences between the data collected using the two methods. Pearson product-moment correlation coefficients were determined to examine the relationship between the measurements recorded by the two methods. The consistency of performance of the subjects during walking was examined by intraclass correlation coefficients. No significant differences were found between the methods for the variables studied. Pearson product-moment correlation coefficients ranged from .79 to .95, and intraclass coefficients ranged from .89 to .97. The clinical gait analysis method was found to be a valid tool in comparison with 16-mm cinematography for the variables that were studied.

Potential and profile experiments in MM-4

International Nuclear Information System (INIS)

Tian Zhongyu; Ming Linzhou; Feng Xiaozhen; Feng Chuntang; Yin Youjun; Liu Yuhua; Wang Jihai

1988-01-01

Experimental results in MM-4 are presented. These results show that there were double potential wells and double ion temperatures in the plasma. The mechanism giving rise to such potential profiles can be attributed to the Stormer region in the cusp system and the different operation regimes of the electron gun used. The measured plasma potential was about - 200 - 300V

4th IFToMM International Symposium on Robotics and Mechatronics

CERN Document Server

Laribi, Med; Gazeau, Jean-Pierre

2016-01-01

This volume contains papers that have been selected after review for oral presentation at ISRM 2015, the Fourth IFToMM International Symposium on Robotics and Mechatronics held in Poitiers, France 23-24 June 2015. These papers  provide a vision of the evolution of the disciplines of robotics and mechatronics, including but not limited to: mechanism design; modeling and simulation; kinematics and dynamics of multibody systems; control methods; navigation and motion planning; sensors and actuators; bio-robotics; micro/nano-robotics; complex robotic systems; walking machines, humanoids-parallel kinematic structures: analysis and synthesis; smart devices; new design; application and prototypes. The book can be used by researchers and engineers in the relevant areas of robotics and mechatronics.

A simple and effective solution to the constrained QM/MM simulations

Science.gov (United States)

Takahashi, Hideaki; Kambe, Hiroyuki; Morita, Akihiro

2018-04-01

It is a promising extension of the quantum mechanical/molecular mechanical (QM/MM) approach to incorporate the solvent molecules surrounding the QM solute into the QM region to ensure the adequate description of the electronic polarization of the solute. However, the solvent molecules in the QM region inevitably diffuse into the MM bulk during the QM/MM simulation. In this article, we developed a simple and efficient method, referred to as the "boundary constraint with correction (BCC)," to prevent the diffusion of the solvent water molecules by means of a constraint potential. The point of the BCC method is to compensate the error in a statistical property due to the bias potential by adding a correction term obtained through a set of QM/MM simulations. The BCC method is designed so that the effect of the bias potential completely vanishes when the QM solvent is identical with the MM solvent. Furthermore, the desirable conditions, that is, the continuities of energy and force and the conservations of energy and momentum, are fulfilled in principle. We applied the QM/MM-BCC method to a hydronium ion(H3O+) in aqueous solution to construct the radial distribution function (RDF) of the solvent around the solute. It was demonstrated that the correction term fairly compensated the error and led the RDF in good agreement with the result given by an ab initio molecular dynamics simulation.

Theory Analysis and Experiment Research of the Leg Mechanism for the Human-Carrying Walking Chair Robot

Directory of Open Access Journals (Sweden)

Lingfeng Sang

2014-01-01

Full Text Available For the high carrying capacity of the human-carrying walking chair robot, in this paper, 2-UPS+UP parallel mechanism is selected as the leg mechanism; then kinematics, workspace, control, and experiment of the leg mechanism are researched in detail. Firstly, design of the whole mechanism is described and degrees of freedom of the leg mechanism are analyzed. Second, the forward position, inverse position, and velocity of leg mechanism are studied. Third, based on the kinematics analysis and the structural constraints, the reachable workspace of 2-UPS+UP parallel mechanism is solved, and then the optimal motion workspace is searched in the reachable workspace by choosing the condition number as the evaluation index. Fourth, according to the theory analysis of the parallel leg mechanism, its control system is designed and the compound position control strategy is studied. Finally, in optimal motion workspace, the compound position control strategy is verified by using circular track with the radius 100 mm; the experiment results show that the leg mechanism moves smoothly and does not tremble obviously. Theory analysis and experiment research of the single leg mechanism provide a theoretical foundation for the control of the quadruped human-carrying walking chair robot.

Development and application of specially-focused ultrasonic transducers to location and sizing of defects in 75 mm- to 127 mm-thick austenitic stainless steel weld metals

Energy Technology Data Exchange (ETDEWEB)

Dalder, E.N.C.; Benson, S.; McKinley, B.J.; Carodiskey, T.

1992-08-01

Special UT transducer parts, capable of focusing incident signals within a 25 mm {times} 25 mm {times} 25 mm volume in an austenitic stainless weld metal at depths that varied from 25 mm to 127 mm, were developed and demonstrated to be capable of detecting a defect with cross section equivalent to that of a 4.76 mm-dia flat-bottom hole. Defect length sizing could be accomplished to {plus_minus}50% for 100% of the time and to {plus_minus}25% on selected defect types as follows: porosity groups, 100%; cracks, 67%; combined slag and porosity, 60%; and linear slag indications, 59%. Extensive linear elastic-fracture-mechanics analyses were performed to establish allowable defect sizes at functions of stress, based on a cyclic-life criterion of 10{sup 3} full power cycles of the MFTF-B magnet system. These defect sizes were used to determine which UT indicating were to be removed and repaired and which were to be retained and their recorded sizes and locations.

Kinematics and dynamics analysis of a quadruped walking robot with parallel leg mechanism

Science.gov (United States)

Wang, Hongbo; Sang, Lingfeng; Hu, Xing; Zhang, Dianfan; Yu, Hongnian

2013-09-01

It is desired to require a walking robot for the elderly and the disabled to have large capacity, high stiffness, stability, etc. However, the existing walking robots cannot achieve these requirements because of the weight-payload ratio and simple function. Therefore, Improvement of enhancing capacity and functions of the walking robot is an important research issue. According to walking requirements and combining modularization and reconfigurable ideas, a quadruped/biped reconfigurable walking robot with parallel leg mechanism is proposed. The proposed robot can be used for both a biped and a quadruped walking robot. The kinematics and performance analysis of a 3-UPU parallel mechanism which is the basic leg mechanism of a quadruped walking robot are conducted and the structural parameters are optimized. The results show that performance of the walking robot is optimal when the circumradius R, r of the upper and lower platform of leg mechanism are 161.7 mm, 57.7 mm, respectively. Based on the optimal results, the kinematics and dynamics of the quadruped walking robot in the static walking mode are derived with the application of parallel mechanism and influence coefficient theory, and the optimal coordination distribution of the dynamic load for the quadruped walking robot with over-determinate inputs is analyzed, which solves dynamic load coupling caused by the branches’ constraint of the robot in the walk process. Besides laying a theoretical foundation for development of the prototype, the kinematics and dynamics studies on the quadruped walking robot also boost the theoretical research of the quadruped walking and the practical applications of parallel mechanism.

Formation, thermal stability and mechanical properties of bulk glassy alloys with a diameter of 20 mm in Zr-(Ti,Nb)-Al-Ni-Cu system

International Nuclear Information System (INIS)

Inoue, A.; Zhang, Q.S.; Zhang, W.; Yubuta, K.; Son, K.S.; Wang, X.M.

2009-01-01

Bulk glassy alloy rods with a diameter of 20 mm were produced for Zr 61 Ti 2 Nb 2 Al 7.5 Ni 10 Cu 17.5 and Zr 60 Ti 2 Nb 2 Al 7.5 Ni 10 Cu 18.5 by a tilt casting method. The replacement of Zr by a small amount of Ti and Nb caused a distinct increase in the maximum diameter from 16 mm for Zr 65 Al 7.5 Ni 10 Cu 17.5 to 20 mm, accompanying the decrease in liquidus temperature and the increase in reduced glass transition temperature. The primary precipitation phase from supercooled liquid also shows a distinct change, i.e., from coexistent Zr 2 Cu, Zr 2 Ni and Zr 6 NiAl 2 phases for the 65%Zr alloy to an icosahedral phase for the 61%Zr and 60%Zr alloys. These results allow us to presume that the enhancement of the glass-forming ability is due to an increase in the stability of supercooled liquid against crystallization caused by the development of icosahedral short-range ordered atomic configurations. The 60%Zr specimens taken from the central and near-surface regions in the transverse cross section at the site which is 15 mm away from the bottom surface of the cast glassy rod with a diameter of 20 mm exhibit good mechanical properties under a compressive deformation mode, i.e., Young's modulus of 81 GPa, large elastic strain of 0.02, high yield strength of 1610 MPa and distinct plastic strain of 0.012. Besides, a number of shear bands are observed along the maximum shear stress plane on the peripheral surface near the final fracture site. The finding of producing the large scale Zr-based bulk glassy alloys exhibiting reliable mechanical properties is encouraging for future advancement of bulk glassy alloys as a new type of functional material. (author)

Development and application of QM/MM methods to study the solvation effects and surfaces

Energy Technology Data Exchange (ETDEWEB)

Dibya, Pooja Arora [Iowa State Univ., Ames, IA (United States)

2010-01-01

Quantum mechanical (QM) calculations have the advantage of attaining high-level accuracy, however QM calculations become computationally inefficient as the size of the system grows. Solving complex molecular problems on large systems and ensembles by using quantum mechanics still poses a challenge in terms of the computational cost. Methods that are based on classical mechanics are an inexpensive alternative, but they lack accuracy. A good trade off between accuracy and efficiency is achieved by combining QM methods with molecular mechanics (MM) methods to use the robustness of the QM methods in terms of accuracy and the MM methods to minimize the computational cost. Two types of QM combined with MM (QM/MM) methods are the main focus of the present dissertation: the application and development of QM/MM methods for solvation studies and reactions on the Si(100) surface. The solvation studies were performed using a discreet solvation model that is largely based on first principles called the effective fragment potential method (EFP). The main idea of combining the EFP method with quantum mechanics is to accurately treat the solute-solvent and solvent-solvent interactions, such as electrostatic, polarization, dispersion and charge transfer, that are important in correctly calculating solvent effects on systems of interest. A second QM/MM method called SIMOMM (surface integrated molecular orbital molecular mechanics) is a hybrid QM/MM embedded cluster model that mimics the real surface.3 This method was employed to calculate the potential energy surfaces for reactions of atomic O on the Si(100) surface. The hybrid QM/MM method is a computationally inexpensive approach for studying reactions on larger surfaces in a reasonably accurate and efficient manner. This thesis is comprised of four chapters: Chapter 1 describes the general overview and motivation of the dissertation and gives a broad background of the computational methods that have been employed in this work

Stepwise catalytic mechanism via short-lived intermediate inferred from combined QM/MM MERP and PES calculations on retaining glycosyltransferase ppGalNAcT2.

Science.gov (United States)

Trnka, Tomáš; Kozmon, Stanislav; Tvaroška, Igor; Koča, Jaroslav

2015-04-01

The glycosylation of cell surface proteins plays a crucial role in a multitude of biological processes, such as cell adhesion and recognition. To understand the process of protein glycosylation, the reaction mechanisms of the participating enzymes need to be known. However, the reaction mechanism of retaining glycosyltransferases has not yet been sufficiently explained. Here we investigated the catalytic mechanism of human isoform 2 of the retaining glycosyltransferase polypeptide UDP-GalNAc transferase by coupling two different QM/MM-based approaches, namely a potential energy surface scan in two distance difference dimensions and a minimum energy reaction path optimisation using the Nudged Elastic Band method. Potential energy scan studies often suffer from inadequate sampling of reactive processes due to a predefined scan coordinate system. At the same time, path optimisation methods enable the sampling of a virtually unlimited number of dimensions, but their results cannot be unambiguously interpreted without knowledge of the potential energy surface. By combining these methods, we have been able to eliminate the most significant sources of potential errors inherent to each of these approaches. The structural model is based on the crystal structure of human isoform 2. In the QM/MM method, the QM region consists of 275 atoms, the remaining 5776 atoms were in the MM region. We found that ppGalNAcT2 catalyzes a same-face nucleophilic substitution with internal return (SNi). The optimized transition state for the reaction is 13.8 kcal/mol higher in energy than the reactant while the energy of the product complex is 6.7 kcal/mol lower. During the process of nucleophilic attack, a proton is synchronously transferred to the leaving phosphate. The presence of a short-lived metastable oxocarbenium intermediate is likely, as indicated by the reaction energy profiles obtained using high-level density functionals.

Stepwise catalytic mechanism via short-lived intermediate inferred from combined QM/MM MERP and PES calculations on retaining glycosyltransferase ppGalNAcT2.

Directory of Open Access Journals (Sweden)

Tomáš Trnka

2015-04-01

Full Text Available The glycosylation of cell surface proteins plays a crucial role in a multitude of biological processes, such as cell adhesion and recognition. To understand the process of protein glycosylation, the reaction mechanisms of the participating enzymes need to be known. However, the reaction mechanism of retaining glycosyltransferases has not yet been sufficiently explained. Here we investigated the catalytic mechanism of human isoform 2 of the retaining glycosyltransferase polypeptide UDP-GalNAc transferase by coupling two different QM/MM-based approaches, namely a potential energy surface scan in two distance difference dimensions and a minimum energy reaction path optimisation using the Nudged Elastic Band method. Potential energy scan studies often suffer from inadequate sampling of reactive processes due to a predefined scan coordinate system. At the same time, path optimisation methods enable the sampling of a virtually unlimited number of dimensions, but their results cannot be unambiguously interpreted without knowledge of the potential energy surface. By combining these methods, we have been able to eliminate the most significant sources of potential errors inherent to each of these approaches. The structural model is based on the crystal structure of human isoform 2. In the QM/MM method, the QM region consists of 275 atoms, the remaining 5776 atoms were in the MM region. We found that ppGalNAcT2 catalyzes a same-face nucleophilic substitution with internal return (SNi. The optimized transition state for the reaction is 13.8 kcal/mol higher in energy than the reactant while the energy of the product complex is 6.7 kcal/mol lower. During the process of nucleophilic attack, a proton is synchronously transferred to the leaving phosphate. The presence of a short-lived metastable oxocarbenium intermediate is likely, as indicated by the reaction energy profiles obtained using high-level density functionals.

Recent applications of a QM/MM scheme at the CASPT2//CASSCF/AMBER (or CHARMM) level of theory in photochemistry and photobiology

International Nuclear Information System (INIS)

Sinicropi, A; Basosi, R; Olivucci, M

2008-01-01

The excited-state properties of chemically different chromophores embedded in diverse protein environments or in solution can be nowadays correctly evaluated by means of a hybrid quantum mechanics/molecular mechanics (QM/MM) computational strategy based on multiconfigurational perturbation theory and complete-active-space-self-consistent-field geometry optimization. In particular, in this article we show how a QM/MM strategy has been recently developed in our laboratory and has been successfully applied to the investigation of the fluorescence of the green fluorescent protein (GFP) and how the same strategy (embedding the chromophores in methanol solution) has been combined with retrosynthetic analysis to design a prototype light-driven Z/E molecular switch featuring a single reactive double bond and the same electronic structure and photoisomerization mechanism of the chromophore of the visual pigment Rhodopsin

Coordinated mm/sub-mm observations of Sagittarius A* in May 2007

Energy Technology Data Exchange (ETDEWEB)

Kunneriath, D; Eckart, A; Bertram, T; Konig, S [University of Cologne, Zuelpicher Str. 77, D-50937 Cologne (Germany); Vogel, S [Department of Astronomy, University of Maryland, College Park, MD 20742-2421 (United States); Sjouwerman, L [National Radio Astronomy Observatory, PO Box 0, Socorro, NM 87801 (United States); Wiesemeyer, H [IRAM, Avenida Divina Pastora, 7, Nuecleo Central, E-18012 Granada (Spain); Schoedel, R [Instituto de AstrofIsica de AndalucIa, Camino Bajo de Huetor 50, 18008 Granada (Spain); Baganoff, F K [Center for Space Research, Massachusetts Institute of Technology, Cambridge, MA 02139-4307 (United States); Morris, M; Mauerhan, J; Meyer, L [Department of Physics and Astronomy, University of California, Los Angeles, CA 90095-1547 (United States); Dovciak, M; Karas, V [Astronomical Institute, Academy of Sciences, BocnI II, CZ-14131 Prague (Czech Republic); Dowries, D [Institut de Radio Astronomie Millimetrique, Domaine Universitaire, 38406 St. Martin d' Heres (France); Krichbaum, T; Lu, R-S [Max-Planck-Institut fuer Radioastronomie, Auf dem Huegel 69, 53121 Bonn (Germany); Krips, M [Harvard-Smithsonian Center for Astrophysics, SMA project, 60 Garden Street, MS 78 Cambridge, MA 02138 (United States); Markoff, S [Astronomical Institute ' Anton Pannekoek' , University of Amsterdam, Kruislaan 403, 1098SJ Amsterdam (Netherlands); Duschl, W J, E-mail: eckart@phl.uni-koeln.de (and others)

2008-10-15

At the center of the Milky Way, with a distance of {approx}8 kpc, the compact source Sagittarius A* (SgrA*) can be associated with a super massive black hole of {approx}4x 10{sup 6}M{sub o-dot}. SgrA* shows strong variability from the radio to the X-ray wavelength domains. Here we report on simultaneous NIR/sub-millimeter/X-ray observations from May 2007 that involved the NACO adaptive optics (AO) instrument at the European Southern Observatory's Very Large Telescope, the Australian Telescope Compact Array (ATCA), the US mm-array CARMA, the IRAM 30m mm-telescope, and other telescopes. We concentrate on the time series of mm/sub-mm data from CARMA, ATCA, and the MAMBO bolometer at the IRAM 30m telescope.

Numerical and Experimental Analysis on the Cavity Formation and Shrinkage for Investment Cast Alloy 738 4 mm-Thick Rectangular Tube

International Nuclear Information System (INIS)

Park, Myeong-Il; Choi, Yoon Suk; Yoo, Jae-Hyun; Park, Sang-Hu; Kim, Kyeong-Min; Lee, Yeong-Chul; Lee, Jung-Seok; Lee, Jae-Hyun

2017-01-01

Investment casting for the thin (4 mm thick) rectangular tube (40 mm wide, 80 mm high and 200 mm long) was carried out numerically and experimentally for Alloy 738, which is a precipitation-hardened Ni-base superalloy. Two types of rectangular tubes, one with a regular array (10 mm by 10 mm square array) of protruded rods (3 mm in diameter and 3mm in height) embedded on the outer surface and the other with just smooth surface, were investment-cast at the same time through the side feeding mold design. The investment casting simulation predicted the presence of cavities, particularly in the area away from the gate for both types of rectangular tubes. In particular, for the rectangular tube with embedded protruded rods cavities were found mainly in the areas between the protruded rods. This simulation result was qualitatively consistent with the experimental observation from the X-ray analysis. Also, both prediction and experiment showed that the dimensional shrinkage (particularly in the longitudinal direction) of the investment-cast rectangular tube is reduced by having protruded rods embedded on the outer surface. Additional numerical attempts were made to check how the amount of cavities and dimensional shrinkage change by varying the preheating temperature and the thickness of the mold. The results predicted that the amount of cavities and the dimensional shrinkage are significantly reduced by increasing the preheating temperature of the mold by 200 ℃. However, an increase in mold thickness from 10 mm to 12 mm showed almost no difference in cavity population and a slight decrease in dimensional shrinkage.

Numerical and Experimental Analysis on the Cavity Formation and Shrinkage for Investment Cast Alloy 738 4 mm-Thick Rectangular Tube

Energy Technology Data Exchange (ETDEWEB)

Park, Myeong-Il; Choi, Yoon Suk; Yoo, Jae-Hyun; Park, Sang-Hu [Pusan National University, Busan (Korea, Republic of); Kim, Kyeong-Min; Lee, Yeong-Chul [Sung Il Turbine Co., Ltd., Busan (Korea, Republic of); Lee, Jung-Seok; Lee, Jae-Hyun [Changwon National University, Changwon (Korea, Republic of)

2017-02-15

Investment casting for the thin (4 mm thick) rectangular tube (40 mm wide, 80 mm high and 200 mm long) was carried out numerically and experimentally for Alloy 738, which is a precipitation-hardened Ni-base superalloy. Two types of rectangular tubes, one with a regular array (10 mm by 10 mm square array) of protruded rods (3 mm in diameter and 3mm in height) embedded on the outer surface and the other with just smooth surface, were investment-cast at the same time through the side feeding mold design. The investment casting simulation predicted the presence of cavities, particularly in the area away from the gate for both types of rectangular tubes. In particular, for the rectangular tube with embedded protruded rods cavities were found mainly in the areas between the protruded rods. This simulation result was qualitatively consistent with the experimental observation from the X-ray analysis. Also, both prediction and experiment showed that the dimensional shrinkage (particularly in the longitudinal direction) of the investment-cast rectangular tube is reduced by having protruded rods embedded on the outer surface. Additional numerical attempts were made to check how the amount of cavities and dimensional shrinkage change by varying the preheating temperature and the thickness of the mold. The results predicted that the amount of cavities and the dimensional shrinkage are significantly reduced by increasing the preheating temperature of the mold by 200 ℃. However, an increase in mold thickness from 10 mm to 12 mm showed almost no difference in cavity population and a slight decrease in dimensional shrinkage.

Molecular Modeling and MM-PBSA Free Energy Analysis of Endo-1,4-β-Xylanase from Ruminococcus albus 8

Directory of Open Access Journals (Sweden)

Dongling Zhan

2014-09-01

Full Text Available Endo-1,4-β-xylanase (EC 3.2.1.8 is the enzyme from Ruminococcus albus 8 (R. albus 8 (Xyn10A, and catalyzes the degradation of arabinoxylan, which is a major cell wall non-starch polysaccharide of cereals. The crystallographic structure of Xyn10A is still unknown. For this reason, we report a computer-assisted homology study conducted to build its three-dimensional structure based on the known sequence of amino acids of this enzyme. In this study, the best similarity was found with the Clostridium thermocellum (C. thermocellum N-terminal endo-1,4-β-d-xylanase 10 b. Following the 100 ns molecular dynamics (MD simulation, a reliable model was obtained for further studies. Molecular Mechanics/Poisson-Boltzmann Surface Area (MM-PBSA methods were used for the substrate xylotetraose having the reactive sugar, which was bound in the −1 subsite of Xyn10A in the 4C1 (chair and 2SO (skew boat ground state conformations. According to the simulations and free energy analysis, Xyn10A binds the substrate with the −1 sugar in the 2SO conformation 39.27 kcal·mol−1 tighter than the substrate with the sugar in the 4C1 conformation. According to the Xyn10A-2SO Xylotetraose (X4(sb interaction energies, the most important subsite for the substrate binding is subsite −1. The results of this study indicate that the substrate is bound in a skew boat conformation with Xyn10A and the −1 sugar subsite proceeds from the 4C1 conformation through 2SO to the transition state. MM-PBSA free energy analysis indicates that Asn187 and Trp344 in subsite −1 may an important residue for substrate binding. Our findings provide fundamental knowledge that may contribute to further enhancement of enzyme performance through molecular engineering.

Analysis of the applicability of fracture mechanics on the basis of large scale specimen testing

International Nuclear Information System (INIS)

Brumovsky, M.; Polachova, H.; Sulc, J.; Anikovskij, V.; Dragunov, Y.; Rivkin, E.; Filatov, V.

1988-01-01

The verification is dealt with of fracture mechanics calculations for WWER reactor pressure vessels by large scale model testing performed on the large testing machine ZZ 8000 (maximum load of 80 MN) in the Skoda Concern. The results of testing a large set of large scale test specimens with surface crack-type defects are presented. The nominal thickness of the specimens was 150 mm with defect depths between 15 and 100 mm, the testing temperature varying between -30 and +80 degC (i.e., in the temperature interval of T ko ±50 degC). Specimens with a scale of 1:8 and 1:12 were also tested, as well as standard (CT and TPB) specimens. Comparisons of results of testing and calculations suggest some conservatism of calculations (especially for small defects) based on Linear Elastic Fracture Mechanics, according to the Nuclear Reactor Pressure Vessel Codes which use the fracture mechanics values from J IC testing. On the basis of large scale tests the ''Defect Analysis Diagram'' was constructed and recommended for brittle fracture assessment of reactor pressure vessels. (author). 7 figs., 2 tabs., 3 refs

QM/MM investigations of organic chemistry oriented questions.

Science.gov (United States)

Schmidt, Thomas C; Paasche, Alexander; Grebner, Christoph; Ansorg, Kay; Becker, Johannes; Lee, Wook; Engels, Bernd

2014-01-01

About 35 years after its first suggestion, QM/MM became the standard theoretical approach to investigate enzymatic structures and processes. The success is due to the ability of QM/MM to provide an accurate atomistic picture of enzymes and related processes. This picture can even be turned into a movie if nuclei-dynamics is taken into account to describe enzymatic processes. In the field of organic chemistry, QM/MM methods are used to a much lesser extent although almost all relevant processes happen in condensed matter or are influenced by complicated interactions between substrate and catalyst. There is less importance for theoretical organic chemistry since the influence of nonpolar solvents is rather weak and the effect of polar solvents can often be accurately described by continuum approaches. Catalytic processes (homogeneous and heterogeneous) can often be reduced to truncated model systems, which are so small that pure quantum-mechanical approaches can be employed. However, since QM/MM becomes more and more efficient due to the success in software and hardware developments, it is more and more used in theoretical organic chemistry to study effects which result from the molecular nature of the environment. It is shown by many examples discussed in this review that the influence can be tremendous, even for nonpolar reactions. The importance of environmental effects in theoretical spectroscopy was already known. Due to its benefits, QM/MM can be expected to experience ongoing growth for the next decade.In the present chapter we give an overview of QM/MM developments and their importance in theoretical organic chemistry, and review applications which give impressions of the possibilities and the importance of the relevant effects. Since there is already a bunch of excellent reviews dealing with QM/MM, we will discuss fundamental ingredients and developments of QM/MM very briefly with a focus on very recent progress. For the applications we follow a similar

Alpha spectroscopy by the Φ25 mm×0.1 mm YAlO{sub 3}:Ce scintillation detector under atmospheric conditions

Energy Technology Data Exchange (ETDEWEB)

Kvasnicka, Jiri [Radiation Detection Systems, Unit 10, 186 Pulteney Street, Adelaide SA 5000 (Australia); Urban, Tomas, E-mail: tomas.urban@fjfi.cvut.cz [Czech Technical University in Prague, Faculty of Nuclear Sciences and Physical Engineering, Brehova 78/7, 115 19 Prague, Czech Republic (Czech Republic); Tous, Jan; Smejkal, Jan; Blazek, Karel [Crytur Ltd, Palackeho 175, 511 01 Turnov (Czech Republic); Nikl, Martin [Institute of Physics AS CR, Cukrovarnicka 10, 162 53 Prague (Czech Republic)

2017-06-01

The YAlO{sub 3}:Ce scintillation crystal has excellent mechanical properties and is not affected if used in chemically aggressive environments. The detector with the diameter of Φ25.4 mm and thickness of 0.1 mm was coupled with the PMT, associated electronics and the MCA in order to study its alpha spectroscopy properties. The measured alpha spectra of the surface calibration sources of {sup 241}Am and {sup 230}Th were compared with results of a Monte Carlo simulation. The experiment and the simulation were carried out for three distances between the detector and the surface alpha source in order to assess the effect of the distance on the detected energy of alpha radiation. Finally, the detector was used for the monitoring of radon ({sup 222}Rn) decay products (radon daughters) in the air. It was concluded that the detector is suitable for the in-situ alpha spectroscopy monitoring under ambient atmospheric conditions. Nevertheless, in order to identify radionuclides and their activity from the measured alpha spectra a computer code would need to be developed. - Highlights: • Thin YAP: Ce scintillator crystal is proposed to be used for alpha spectrometry. • Experimental alpha spectra were compared with Monte Carlo simulated spectra. • The proposed detector assembly is suitable for the monitoring of radon decay products in air. • The results give a good potential for a quantitative analysis of the spectrum.

Stochastic Geometric Coverage Analysis in mmWave Cellular Networks with a Realistic Channel Model

DEFF Research Database (Denmark)

Rebato, Mattia; Park, Jihong; Popovski, Petar

2017-01-01

Millimeter-wave (mmWave) bands have been attracting growing attention as a possible candidate for next-generation cellular networks, since the available spectrum is orders of magnitude larger than in current cellular allocations. To precisely design mmWave systems, it is important to examine mmWa...

SSC 40 mm cable results and 50 mm design discussions

International Nuclear Information System (INIS)

Christopherson, D.; Capone, D.; Hannaford, R.; Remsbottom, R.; Delashmit, R.; Jayakumar, R.J.; Snitchler, G.; Scanlan, R.; Royet, J.

1991-01-01

This paper presents a summary of the cable produced for the 1990 40 mm Dipole Program. The cable design parameters for the 50 mm Dipole Program are discussed, as well as portions of the SSC specification draft. Considerations leading to the final cable configuration and the results of preliminary trials are included. The first iteration of a strand mapping program to automate cable strand maps is introduced

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

Science.gov (United States)

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

2017-05-05

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

Three-dimensional FE analysis of the thermal-mechanical behaviors in the nuclear fuel rods

International Nuclear Information System (INIS)

Jiang Yijie; Cui Yi; Huo Yongzhong; Ding Shurong

2011-01-01

Highlights: → We establish three-dimensional finite element models for nuclear fuel rods. → The thermal-mechanical behaviors at the initial stage of burnup are obtained. → Several parameters on the in-pile performances are investigated. → The parameters have remarkable effects on the in-pile behaviors. → This study lays a foundation for optimal design and irradiation safety. - Abstract: In order to implement numerical simulation of the thermal-mechanical behaviors in the nuclear fuel rods, a three-dimensional finite element model is established. The thermal-mechanical behaviors at the initial stage of burnup in both the pellet and the cladding are obtained. Comparison of the obtained numerical results with those from experiments validates the developed finite element model. The effects of the constraint conditions, several operation and structural parameters on the thermal-mechanical performances of the fuel rod are investigated. The research results indicate that: (1) with increasing the heat generation rates from 0.15 to 0.6 W/mm 3 , the maximum temperature within the pellet increases by 99.3% and the maximum radial displacement at the outer surface of the pellet increases by 94.3%. And the maximum Mises stresses in the cladding all increase; while the maximum values of the first principal stresses within the pellet decrease as a whole; (2) with increasing the heat transfer coefficients between the cladding and the coolant, the internal temperatures reduce and the temperature gradient remains similar; when the heat transfer coefficient is lower than a critical value, the temperature change is sensitive to the heat transfer coefficient. The maximum temperature increases only 7.13% when h changes from 0.5 W/mm 2 K to 0.01 W/mm 2 K, while increases up to 54.7% when h decreases from 0.01 W/mm 2 K to 0.005 W/mm 2 K; (3) the initial gap sizes between the pellet and the cladding significantly affect the thermal-mechanical behaviors in the fuel rod; when the

A comparative study of shadow shield whole body monitor incorporated with 203 mm dia. x 102 mm thick and 102 mm dia. x 76 mm thick NaI(TI) detectors

International Nuclear Information System (INIS)

Sankhla, Rajesh; Singh, I.S.; Rao, D.D.

2016-01-01

The whole body counting using Shadow Shield Whole Body Monitor (SSWBM) proved to be a popular method for assessment of internal contamination due to high energy gamma (E>200 keV) emitting radio nuclides that got inadvertently incorporated in the occupational workers. Currently ∼ 5 SSWBMs are operational at various DAE nuclear facilities throughout the country. The shielding of SSWBMs are said to be designed for 102 mm x 76 mm NaI(Tl) detector and over a period of time, the same concept is being followed. At present, the number of subjects monitored per annum has increased significantly compared to earlier years due to the increase in nuclear facilities at different sites and also increase in number of contract personnel. Aim of this study is to develop/upgrade the existing SSWBMs to increase their capabilities in terms of throughput without compromising on sensitivity. This work includes response studies of individual detectors of sizes 102 mm x 76 mm and 203 mm x 102 mm housed in SSWBM in terms of background, efficiency and Minimum Detection Activity (MDA) for different gamma emitting radio nuclides using Bhabha Atomic Research Centre reference Bottle Mannequin ABsorption (BOMAB) phantom

Investigation of multi-stage cold forward extrusion process using coupled thermo-mechanical finite element analysis

Science.gov (United States)

Görtan, Mehmet Okan

2018-05-01

Cold extrusion processes are distinguished by their low material usage as well as great efficiency in the production of mid-range and large component series. Although majority of the cold extruded parts are produced using die systems containing multiple forming stages, this subject has rarely been investigated so far. Therefore, the characteristics of multi-stage cold forward rod extrusion is studied in the current work using thermo-mechanically coupled finite element (FE) analysis. A case hardening steel, 16MnCr5 (1.7131) was used as experimental material. Its strain, strain rate and temperature dependent mechanical characteristics were determined using compression testing and modeled in FE simulations via a Johnson-Cook material model. Friction coefficients for the same material while in contact with a tool steel (1.2379) were determined dependent on temperature and contact pressure using sliding compression test (SCT) and modeled by an adaptive friction model developed by the author. In the first set of simulations, rod material with a diameter of 14.9 mm was extruded down to a diameter of 9.6 mm in a single step using three different die opening angles (2α); 20°, 40° and 60°. In the second set of investigations, the same rod was reduced first to 12 mm and then to 9.6 mm in two steps within the same forming die. Press forces, contact normal stresses between extruded material and forming die, material temperature and axial stresses are compared in these two set of simulations and the differences are discussed.

SSC 40 mm cable results and 50 mm design discussions

International Nuclear Information System (INIS)

Christopherson, D.; Capone, D.; Hannaford, R.; Remsbottom, R.; Jayakumar, R.; Snitchler, G.; Scanlan, R.; Royet, J.

1990-09-01

A summary of the cable produced for the 1990 40 mm Dipole Program is presented. The cable design parameters for the 50 mm Dipole Program are discussed, as well as portions of the SSC specification draft. Considerations leading to the final cable configuration and the results of preliminary trials are included. The first iteration of a strand mapping program to automate cable strand maps is introduced. 7 refs., 2 figs., 1 tab

Enhanced Mechanical Properties of Laser Treated Al-Cu Alloys : A Microstructural Analysis

NARCIS (Netherlands)

Mol van Otterloo, J.L.de; Bagnoli, D.; de Hosson, J.T.M.

Both mechanical Vickers hardness and electron microscopic studies have been carried out on laser treated aluminium copper alloys with a copper concentration in the range 0-40 wt%. It is found that a Vickers hardness of 470 kgf/mm(2) can be attained, which is high compared to a value of 120 kgf/mm(2)

Mechanical analysis of the EC upper launcher with respect to electromagnetic loads

International Nuclear Information System (INIS)

Vaccaro, A.; Kleefeldt, K.; Spaeh, P.; Strauss, D.

2009-01-01

The design of the EC upper launcher for ITER approaches maturity and thus it needs to be qualified with respect to the critical loads. One major source of critical loads are eddy currents, which are induced in the structure during plasma instabilities, of which the most severe conditions may happen during a vertical displacement event (VDE) followed by a fast current quench. High mechanical loads are then acting on the front end of the cantilevered launcher structure as a consequence of the interaction between the static toroidal field and the eddy currents. The EC upper launcher has a length of about 6 m and the nominal gap to the neighbouring components is 20 mm. The targeted limit for the launcher displacements is 10 mm, when accounting for tolerances in manufacturing, positioning and thermal displacement. The conceptual design of the launcher is at risk to miss this requirement, thus different configurations of the main frame are considered and analysed. Especially, the cross-section of the single wall segment has been varied to identify the most efficient strategy for increasing the stiffness of the structure. For this purpose, the mechanical loads from an upward VDE (linear current decay from 15 to 0 MA within 40 ms) are used as input to a finite element analysis with the ANSYS software tool. The displacement at the free plasma facing end of the launcher is calculated and analyzed. Its main component is in toroidal direction and the effort of mitigation is concentrated primarily on the bottom-wall. The approach satisfies the limitations given by the space requests of the mm-wave system which is to be integrated into the port plug.

Evolution from S3 to S4 States of the Oxygen-Evolving Complex in Photosystem II Monitored by Quantum Mechanics/Molecular Mechanics (QM/MM) Dynamics.

Science.gov (United States)

Narzi, Daniele; Capone, Matteo; Bovi, Daniele; Guidoni, Leonardo

2018-04-16

Water oxidation in the early steps of natural photosynthesis is fulfilled by photosystem II, which is a protein complex embedded in the thylakoid membrane inside chloroplasts. The water oxidation reaction occurs in the catalytic core of photosystem II, which consists of a Mn4Ca metal cluster, at which, after the accumulation of four oxidising equivalents through five steps (S0-S4) of the Kok-Joliot cycle, two water molecules are split into electrons, protons, and molecular oxygen. In recent years, by combining experimental and theoretical approaches, new insights have been achieved into the structural and electronic properties of different steps of the catalytic cycle. Nevertheless, the exact catalytic mechanism, especially concerning the final stages of the cycle, remains elusive and greatly debated. Herein, by means of quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulations, from the structural, electronic, and magnetic points of view, the S 3 state before and upon oxidation has been characterised. In contrast with the S 2 state, the oxidation of the S 3 state is not followed by a spontaneous proton-coupled electron-transfer event. Nevertheless, upon modelling the reduction of the tyrosine residue in photosystem II (Tyr Z ) and the protonation of Asp61, spontaneous proton transfer occurs, leading to the deprotonation of an oxygen atom bound to Mn1; thus making it available for O-O bond formation. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

Energy Technology Data Exchange (ETDEWEB)

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

2014-11-14

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

Film Editing Handbook; Technique of 16mm Film Cutting.

Science.gov (United States)

Churchill, Hugh B.

Designed to help the film student with the complexities of 16mm film cutting, this handbook catalogs the mechanical procedures of both picture and sound cutting and supplies step-by-step explanations of these procedures. Because the handbook was organized so that it could be used while working at the cutting bench, common cutting problems and…

Sporadic Creutzfeldt-Jakob Disease MM1+2C and MM1 are Identical in Transmission Properties.

Science.gov (United States)

Kobayashi, Atsushi; Matsuura, Yuichi; Iwaki, Toru; Iwasaki, Yasushi; Yoshida, Mari; Takahashi, Hitoshi; Murayama, Shigeo; Takao, Masaki; Kato, Shinsuke; Yamada, Masahito; Mohri, Shirou; Kitamoto, Tetsuyuki

2016-01-01

The genotype (methionine, M or valine, V) at polymorphic codon 129 of the PRNP gene and the type (1 or 2) of abnormal prion protein in the brain are the major determinants of the clinicopathological features of sporadic Creutzfeldt-Jakob disease (CJD), thus providing molecular basis for classification of sporadic CJD, that is, MM1, MM2, MV1, MV2, VV1 or VV2. In addition to these "pure" cases, "mixed" cases presenting mixed neuropathological and biochemical features have also been recognized. The most frequently observed mixed form is the co-occurrence of MM1 and MM2, namely MM1+2. However, it has remained elusive whether MM1+2 could be a causative origin of dura mater graft-associated CJD (dCJD), one of the largest subgroups of iatrogenic CJD. To test this possibility, we performed transmission experiments of MM1+2 prions and a systematic neuropathological examination of dCJD patients in the present study. The transmission properties of the MM1+2 prions were identical to those of MM1 prions because MM2 prions lacked transmissibility. In addition, the neuropathological characteristics of MM2 were totally absent in dCJD patients examined. These results suggest that MM1+2 can be a causative origin of dCJD and causes neuropathological phenotype similar to that of MM1. © 2015 International Society of Neuropathology.

CT-based postimplant dosimetry of prostate brachytherapy. Comparison of 1-mm and 5-mm section CT

International Nuclear Information System (INIS)

Tanaka, Osamu; Hayashi, Shinya; Kanematsu, Masayuki; Matsuo, Masayuki; Hoshi, Hiroaki; Nakano, Masahiro; Maeda, Sanaho; Deguchi, Takashi; Hoshi, Hiroaki

2007-01-01

The aim of this study was to compare the outcomes between 1-mm and 5-mm section computed tomography (CT)-based postimplant dosimetry. A series of 21 consecutive patients underwent permanent prostate brachytherapy. The postimplant prostate volume was calculated using 1-mm and 5-mm section CT. One radiation oncologist contoured the prostate on CT images to obtain the reconstructed prostate volume (pVol), prostate V 100 (percent of the prostate volume receiving at least the full prescribed dose), and prostate D 90 (mean dose delivered to 90% of the prostate gland). The same radiation oncologist performed the contouring three times to evaluate intraobserver variation and subjectively scored the quality of the CT images. The mean ±1 standard deviation (SD) postimplant pVol was 20.17±6.66 cc by 1-mm section CT and 22.24±8.48 cc by 5-mm section CT; the difference in the mean values was 2.06 cc (P 100 was 80.44%±7.06% by 1-mm section CT and 77.33%±10.22% by 5-mm section CT. The mean postimplant prostate D 90 was 83.28%±10.81% by 1-mm section CT and 78.60%±15.75% by 5-mm section CT. In the evaluation of image quality, 5-mm section CT was assigned significantly higher scores than 1-mm section CT. In regard to intraobserver variation, 5-mm section CT revealed less intraobserver variation than 1-mm section CT. Our current results suggested that the outcomes of postimplant dosimetry using 1-mm section CT did not improved the results over those obtained using 5-mm section CT in terms of the quality of the CT image or reproducibility. (author)

Extraction of high-quality epidermal RNA after ammonium thiocyanate-induced dermo-epidermal separation of 4 mm human skin biopsies

DEFF Research Database (Denmark)

Clemmensen, Anders; Thomassen, Mads; Clemmensen, Ole

2009-01-01

To obtain a separation of the epidermal and dermal compartments to examine compartment specific biological mechanisms in the skin, we incubated 4 mm human skin punch biopsies in ammonium thiocyanate. We wanted to test (i) the histological quality of the dermo-epidermal separation obtained...... by different incubation times; (ii) the amount and quality of extractable epidermal RNA and (iii) its impact on sample RNA expression profiles assessed by large-scale gene expression microarray analysis in both normal and inflamed skin. At 30-min incubation, the split between dermis and epidermis...... and almost completely separated from the dermis of 4 mm skin biopsies by 30 min incubation in 3.8% ammonium thiocyanate combined with curettage of the dermal surface, producing high-quality RNA suitable for transcriptional analysis. Our refined method of dermo-epidermal separation will undoubtedly prove...

21th CISM-IFToMM Symposium on Theory and Practice of Robots and Manipulators

CERN Document Server

Schiehlen, Werner

2016-01-01

This proceedings volume contains papers that have been selected after review for oral presentation at ROMANSY 2016, the 21th CISM-IFToMM Symposium on Theory and Practice of Robots and Manipulators. These papers cover advances on several aspects of the wide field of Robotics as concerning Theory and Practice of Robots and Manipulators. ROMANSY 2016 is the 21st event in a series that started in 1973 as one of the first conference activities in the world on Robotics. The first event was held at CISM (International Centre for Mechanical Science) in Udine, Italy on 5-8 September 1973. It was also the first topic conference of IFToMM (International Federation for the Promotion of Mechanism and Machine Science) and it was directed not only to the IFToMM community.

Histomorphological and immunofluorescence evaluation of clear corneal incisions after microcoaxial phacoemulsification with 2.2 mm and 1.8 mm systems.

Science.gov (United States)

Vasavada, Abhay R; Johar, Kaid; Praveen, Mamidipudi R; Vasavada, Viraj A; Arora, Anshul I

2013-04-01

To compare changes in the incision's histomorphology and denaturation of collagen I in rabbit eyes having microcoaxial phacoemulsification through 2.2 mm and 1.8 mm incision-compatible systems. Randomized experimental trial. Iladevi Cataract & IOL Research Centre, Ahmedabad, India. Thirty rabbit eyes were randomized into Group 1 (microcoaxial phacoemulsification through 2.2 mm incisions using Infiniti system [torsional ultrasound]) and Group 2 (microcoaxial phacoemulsification through 1.8 mm incisions using Stellaris system [longitudinal ultrasound]). Each group was then divided into 3 subgroups of 5 eyes each based on 1 of the 3 intervention options: phacoemulsification only, intraocular lens (IOL) insertion only, and phacoemulsification with IOL insertion. Left eyes were randomized for microcoaxial phacoemulsification, and right eyes were treated as controls. After phacoemulsification, eyes in Group 1 showed loss of epithelium at the roof of the incisions and Descemet membrane detachment at the floor of the incisions. These findings did not change after IOL insertion. After phacoemulsification, eyes in Group 2 showed loss of epithelium, but Descemet membrane remained attached. There was a longitudinal split in the incision's stroma in the direction of internal entry. The stromal damage increased after IOL implantation. Immunofluorescence studies showed no obvious irregularities in the arrangement of collagen I in either group. A dot blot analysis showed significant denaturation of collagen I in Group 2. The histomorphology of the 2.2 mm system incision showed localized Descemet membrane detachment and endothelial cell loss. The 1.8 mm system incision showed exaggerated stromal damage after IOL insertion. Copyright © 2013 ASCRS and ESCRS. Published by Elsevier Inc. All rights reserved.

Structure for an LHC 90mm Nb3Sn Quadrupole Magnet

International Nuclear Information System (INIS)

Hafalia, A.R.; Caspi, S.; Bartlett, S.E.; Dietderich, D.R.; Ferracin, P.; Gourlay, S.A.; Hannaford, C.R.; Higley, H.; Lietzke, A.F.; Lau, B.; Liggins, N.; Mattafirri, S.; McInturff, A.D.; Nyman, M.; Sabbi, G.L.; Scanlan, R.M.; Swanson, J.

2005-01-01

A full-scale mechanical model of the LHC Nb 3 Sn quadrupole magnet structure has been designed, built and tested. The structure will support a 90mm bore, 1m long magnet prototype as part of the US LHC Accelerator Research Program (LARP). The structure utilizes Bladder and Key Technology to control and transfer pre-stress from an outer aluminum shell to an inner coil. Axial aluminum rods take care of pre-stress at the ends--ensuring that the coil is fully constrained along all three axes. The outer aluminum shell and an inner ''dummy coil'' (aluminum tube) were extensively instrumented with strain gauges. The gauges were used to monitor and map the effectiveness of the stress relation between the loading structure and a ''dummy'' coil through varying mechanical load conditions --from bladder and key pre-stress at room temperature through cool-down. Test results of the stress distribution in the structure and the in dummy coil is reported and compared with expected results calculated with the structural analysis program ANSYS

X-ray crystallography and QM/MM investigation on the oligosaccharide synthesis mechanism of rice BGlu1 glycosynthases.

Science.gov (United States)

Wang, Jinhu; Pengthaisong, Salila; Cairns, James R Ketudat; Liu, Yongjun

2013-02-01

Nucleophile mutants of retaining β-glycosidase can act as glycosynthases to efficiently catalyze the synthesis of oligosaccharides. Previous studies proved that rice BGlu1 mutants E386G, E386S and E386A catalyze the oligosaccharide synthesis with different rates. The E386G mutant gave the fastest transglucosylation rate, which was approximately 3- and 19-fold faster than those of E386S and E386A. To account for the differences of their activities, in this paper, the X-ray crystal structures of BGlu1 mutants E386S and E386A were solved and compared with that of E386G mutant. However, they show quite similar active sites, which implies that their activities cannot be elucidated from the crystal structures alone. Therefore, a combined quantum mechanical/molecular mechanical (QM/MM) calculations were further performed. Our calculations reveal that the catalytic reaction follows a single-step mechanism, i.e., the extraction of proton by the acid/base, E176, and the formation of glycosidic bond are concerted. The energy barriers are calculated to be 19.9, 21.5 and 21.9kcal/mol for the mutants of E386G, E386S and E386A, respectively, which is consistent with the order of their experimental relative activities. But based on the calculated activation energies, 1.1kcal/mol energy difference may translate to nearly 100 fold rate difference. Although the rate limiting step in these mutants has not been established, considering the size of the product and the nature of the active site, it is likely that the product release, rather than chemistry, is rate limiting in these oligosaccharides synthesis catalyzed by BGlu1 mutants. Copyright © 2012 Elsevier B.V. All rights reserved.

Extracting dimer structures from simulations of organic-based materials using QM/MM methods

Energy Technology Data Exchange (ETDEWEB)

Pérez-Jiménez, A.J., E-mail: aj.perez@ua.es; Sancho-García, J.C., E-mail: jc.sancho@ua.es

2015-09-28

Highlights: • DFT geometries of isolated dimers in organic crystals differ from experimental ones. • This can be corrected using QM/MM geometry optimizations. • The QM = B3LYP–D3(ZD)/cc-pVDZ and MM = GAFF combination works reasonably well. - Abstract: The functionality of weakly bound organic materials, either in Nanoelectronics or in Materials Science, is known to be strongly affected by their morphology. Theoretical predictions of the underlying structure–property relationships are frequently based on calculations performed on isolated dimers, but the optimized structure of the latter may significantly differ from experimental data even when dispersion-corrected methods are used for it. Here, we address this problem on two organic crystals, namely coronene and 5,6,11,12-tetrachlorotetracene, concluding that it is caused by the absence of the surrounding monomers present in the crystal, and that it can be efficiently cured when the dimer is embedded into a general Quantum Mechanics/Molecular Mechanics (QM/MM) geometry optimization scheme. We also investigate how the size of the MM region affects the results. These findings may be helpful for the simulation of the morphology of active materials in crystalline or glassy samples.

Design status of the ITER ECRH upper launcher mm-wave system

Energy Technology Data Exchange (ETDEWEB)

Landis, J.-D. [Ecole Polytechnique Federale de Lausanne (EPFL), Centre de Recherches en Physique des Plasmas (CRPP), Association Euratom-Confederation Suisse, 1015 Lausanne (Switzerland)], E-mail: jean-daniel.landis@epfl.ch; Chavan, R.; Bertizzolo, R.; Collazos, A.; Dolizy, F.; Felici, F.; Sanchez, F. [Ecole Polytechnique Federale de Lausanne (EPFL), Centre de Recherches en Physique des Plasmas (CRPP), Association Euratom-Confederation Suisse, 1015 Lausanne (Switzerland); Henderson, M. [ITER, Organization, Cadarache Centre, Saint Paul Lez Durance (France)

2009-06-15

The purpose of the ITER electron cyclotron resonance heating (ECRH) upper launcher (UL), or antennae will be to provide localised current drive by accurately directing mm-wave beams up to 2MW, out of the four allocated upper port plugs, at chosen rational magnetic flux surfaces in order to stabilise neoclassical tearing modes (NTMs). This paper will present an overview of the UL, with emphasis on the mm-wave components. The mm-wave layout includes corrugated waveguide sections and a quasi-optical path with both focusing mirrors and plane steering mirrors. One of the essential components of the UL is the Steering Mechanism Assembly (SMA), providing variable poloidal injection angles fulfilling high deposition accuracy requirements at the plasma location. The Actuator principle and rotor bearings are frictionless and backlash free, avoiding tribological difficulties such as stickslip and seizure. The underlying working principle is the use of mechanically compliant structures. Validation and proof testing of the steering principle is achieved with an uncooled first prototype demonstrator. A second prototype is currently being manufactured, comprising the functionalities needed for the ITER compatible system such as water cooling and high power mm-wave compatibility. In order to perform the fatigue tests of the actuator bellows, a test facility has been built, under ITER-like vacuum and temperature working conditions. Results of the cyclic fatigue tests are compared to the various manufacturer standards and codes, combining stress and strain controlled material fatigue properties.

On the IFToMM Permanent Commission for History of MMS

NARCIS (Netherlands)

Ceccarelli, Marco; Koetsier, Teun

2004-01-01

In this paper we have outlined the historical development of the IFToMM Permanent Commission for History of MMS (Mechanism and Machine Science) by also looking at the recently established field of History of MMS with technical perspectives. The activity of the PC for History of MMS has been

Radiostereometric analysis comparison of wear of highly cross-linked polyethylene against 36- vs 28-mm femoral heads.

Science.gov (United States)

Bragdon, Charles R; Greene, Meridith E; Freiberg, Andrew A; Harris, William H; Malchau, Henrik

2007-09-01

This study used radiostereometric analysis (RSA) to compare the femoral head penetration of 28- vs 36-mm-diameter femoral heads into highly cross-linked polyethylene in 2 groups of total hip arthroplasty patients. Thirty patients were enrolled in this RSA study using highly cross-linked polyethylene (Longevity, Zimmer Inc, Warsaw, Idaho) against either 28- or 36-mm-diameter cobalt chrome femoral heads. At 3-year follow-up, there was no significant difference in the total average femoral head penetration, including both creep and wear, using 3 methods of RSA measurement between the 2 groups. Importantly, after bedding-in, there was no further significant increase in the amount of femoral head penetration (ie, wear) with either head size between years 1 and 3. There were no radiographic signs of lysis or radiolucencies at a minimum 3-year follow-up.

Hybrid Quantum Mechanics/Molecular Mechanics/Coarse Grained Modeling: A Triple-Resolution Approach for Biomolecular Systems.

Science.gov (United States)

Sokkar, Pandian; Boulanger, Eliot; Thiel, Walter; Sanchez-Garcia, Elsa

2015-04-14

We present a hybrid quantum mechanics/molecular mechanics/coarse-grained (QM/MM/CG) multiresolution approach for solvated biomolecular systems. The chemically important active-site region is treated at the QM level. The biomolecular environment is described by an atomistic MM force field, and the solvent is modeled with the CG Martini force field using standard or polarizable (pol-CG) water. Interactions within the QM, MM, and CG regions, and between the QM and MM regions, are treated in the usual manner, whereas the CG-MM and CG-QM interactions are evaluated using the virtual sites approach. The accuracy and efficiency of our implementation is tested for two enzymes, chorismate mutase (CM) and p-hydroxybenzoate hydroxylase (PHBH). In CM, the QM/MM/CG potential energy scans along the reaction coordinate yield reaction energies that are too large, both for the standard and polarizable Martini CG water models, which can be attributed to adverse effects of using large CG water beads. The inclusion of an atomistic MM water layer (10 Å for uncharged CG water and 5 Å for polarizable CG water) around the QM region improves the energy profiles compared to the reference QM/MM calculations. In analogous QM/MM/CG calculations on PHBH, the use of the pol-CG description for the outer water does not affect the stabilization of the highly charged FADHOOH-pOHB transition state compared to the fully atomistic QM/MM calculations. Detailed performance analysis in a glycine-water model system indicates that computation times for QM energy and gradient evaluations at the density functional level are typically reduced by 40-70% for QM/MM/CG relative to fully atomistic QM/MM calculations.

Effects of gripping volume in the mechanical strengths of orthodontic mini-implant

Directory of Open Access Journals (Sweden)

Yu-Chuan Tseng

2017-11-01

Full Text Available The objective of study was to investigate the correlation between the mechanical strengths [insertion torque (IT; resonance frequency (RF; and horizontal pullout strength (HPS] and gripping volume (GV of mini-implants. Thirty mini-implants of three types (Type A: 2 mm × 10 mm, cylindrical, titanium alloy; Type B: 2 mm × 10 mm, tapered, stainless steel; and Type C: 2 mm × 11 mm, cylindrical, titanium alloy were inserted 7 mm into artificial bones. One-way analysis of variance and Spearman's test were applied to assess intergroup comparisons and intragroup correlations. The null hypothesis was that no statistically significant correlations exist between the GV and mechanical strengths (IT, RF, and HPS. In the IT test, Type C (14.2 Ncm had significantly (p=0.016 greater values than did Type A (12.4 Ncm. In the RF analysis, no significant difference was observed among the three types of mini-implants. In the HPS test, Type C (388.9 Ncm was significantly larger than both Type B (294.5 Ncm and Type A (286 Ncm. In the GV measurement, Type C (14.4 mm3 was significantly larger than Type B (11.4 mm3 and Type A (9.2 mm3. Type A and Type B exhibited no significant correlations among the tests. Therefore, the null hypothesis was accepted. Although no significant correlation was noted between the GV and mechanical strengths (IT, RF, and HPS, we observed a trend that the mechanical strengths (IT, RF, and HPS of the mini-implants corresponded to the order and values of GV (Type C > Type B > Type A.

QM/MM Molecular Dynamics Studies of Metal Binding Proteins

Directory of Open Access Journals (Sweden)

Pietro Vidossich

2014-07-01

Full Text Available Mixed quantum-classical (quantum mechanical/molecular mechanical (QM/MM simulations have strongly contributed to providing insights into the understanding of several structural and mechanistic aspects of biological molecules. They played a particularly important role in metal binding proteins, where the electronic effects of transition metals have to be explicitly taken into account for the correct representation of the underlying biochemical process. In this review, after a brief description of the basic concepts of the QM/MM method, we provide an overview of its capabilities using selected examples taken from our work. Specifically, we will focus on heme peroxidases, metallo-β-lactamases, α-synuclein and ligase ribozymes to show how this approach is capable of describing the catalytic and/or structural role played by transition (Fe, Zn or Cu and main group (Mg metals. Applications will reveal how metal ions influence the formation and reduction of high redox intermediates in catalytic cycles and enhance drug metabolism, amyloidogenic aggregate formation and nucleic acid synthesis. In turn, it will become manifest that the protein frame directs and modulates the properties and reactivity of the metal ions.

QM/MM and classical molecular dynamics simulation of histidine-tagged peptide immobilization on nickel surface

Energy Technology Data Exchange (ETDEWEB)

Yang Zhenyu [State Key Laboratory of Nonlinear Mechanics (LNM), Institute of Mechanics, Chinese Academy of Sciences, Beijing 100080(China); Zhao Yapu [State Key Laboratory of Nonlinear Mechanics (LNM), Institute of Mechanics, Chinese Academy of Sciences, Beijing 100080 (China)]. E-mail: yzhao@lnm.imech.ac.cn

2006-05-15

The hybrid quantum mechanics (QM) and molecular mechanics (MM) method is employed to simulate the His-tagged peptide adsorption to ionized region of nickel surface. Based on the previous experiments, the peptide interaction with one Ni ion is considered. In the QM/MM calculation, the imidazoles on the side chain of the peptide and the metal ion with several neighboring water molecules are treated as QM part calculated by 'GAMESS', and the rest atoms are treated as MM part calculated by 'TINKER'. The integrated molecular orbital/molecular mechanics (IMOMM) method is used to deal with the QM part with the transitional metal. By using the QM/MM method, we optimize the structure of the synthetic peptide chelating with a Ni ion. Different chelate structures are considered. The geometry parameters of the QM subsystem we obtained by QM/MM calculation are consistent with the available experimental results. We also perform a classical molecular dynamics (MD) simulation with the experimental parameters for the synthetic peptide adsorption on a neutral Ni(1 0 0) surface. We find that half of the His-tags are almost parallel with the substrate, which enhance the binding strength. Peeling of the peptide from the Ni substrate is simulated in the aqueous solvent and in vacuum, respectively. The critical peeling forces in the two environments are obtained. The results show that the imidazole rings are attached to the substrate more tightly than other bases in this peptide.

Comparison of molecular mechanics-Poisson-Boltzmann surface area (MM-PBSA) and molecular mechanics-three-dimensional reference interaction site model (MM-3D-RISM) method to calculate the binding free energy of protein-ligand complexes: Effect of metal ion and advance statistical test

Science.gov (United States)

Pandey, Preeti; Srivastava, Rakesh; Bandyopadhyay, Pradipta

2018-03-01

The relative performance of MM-PBSA and MM-3D-RISM methods to estimate the binding free energy of protein-ligand complexes is investigated by applying these to three proteins (Dihydrofolate Reductase, Catechol-O-methyltransferase, and Stromelysin-1) differing in the number of metal ions they contain. None of the computational methods could distinguish all the ligands based on their calculated binding free energies (as compared to experimental values). The difference between the two comes from both polar and non-polar part of solvation. For charged ligand case, MM-PBSA and MM-3D-RISM give a qualitatively different result for the polar part of solvation.

Transportation studies: 40-MM collider dipole magnets

International Nuclear Information System (INIS)

Daly, E.

1992-01-01

Several fully functional 40-mm Collider Dipole Magnets (CDM) were instrumented with accelerometers to monitor shock and vibration loads during transport. The magnets were measured with optical tooling telescopes before and after transport. Changes in mechanical alignment due to shipping and handling were determined. The mechanical stability of the cryogen lines were checked using the same method. Field quality and dipole angle were measured warm before and after transport to determine changes in these parameters. Power spectra were calculated for accelerometers located on the cold mass, vacuum vessel, and trailer bed. Where available, plots of field quality and dipole roll both before and after were created. Shipping loads measured were largest in the vertical direction, where most of the structural deformation of the magnet was evident. It was not clear that magnetic performance was affected by the shipping and handling environment

Mechanical Properties Analysis of 4340 Steel Specimen Heat Treated in Oven and Quenching in Three Different Fluids

Science.gov (United States)

Fakir, Rachid; Barka, Noureddine; Brousseau, Jean

2018-03-01

This paper proposes a statistical approach to analyze the mechanical properties of a standard test specimen, of cylindrical geometry and in steel 4340, with a diameter of 6 mm, heat-treated and quenched in three different fluids. Samples were evaluated in standard tensile test to access their characteristic quantities: hardness, modulus of elasticity, yield strength, tensile strength and ultimate deformation. The proposed approach is gradually being built (a) by a presentation of the experimental device, (b) a presentation of the experimental plan and the results of the mechanical tests, (c) anova analysis of variance and a representation of the output responses using the RSM response surface method, and (d) an analysis of the results and discussion. The feasibility and effectiveness of the proposed approach leads to a precise and reliable model capable of predicting the variation of mechanical properties, depending on the tempering temperature, the tempering time and the cooling capacity of the quenching medium.

How Many Conformations of Enzymes Should Be Sampled for DFT/MM Calculations? A Case Study of Fluoroacetate Dehalogenase

Directory of Open Access Journals (Sweden)

Yanwei Li

2016-08-01

Full Text Available The quantum mechanics/molecular mechanics (QM/MM method (e.g., density functional theory (DFT/MM is important in elucidating enzymatic mechanisms. It is indispensable to study “multiple” conformations of enzymes to get unbiased energetic and structural results. One challenging problem, however, is to determine the minimum number of conformations for DFT/MM calculations. Here, we propose two convergence criteria, namely the Boltzmann-weighted average barrier and the disproportionate effect, to tentatively address this issue. The criteria were tested by defluorination reaction catalyzed by fluoroacetate dehalogenase. The results suggest that at least 20 conformations of enzymatic residues are required for convergence using DFT/MM calculations. We also tested the correlation of energy barriers between small QM regions and big QM regions. A roughly positive correlation was found. This kind of correlation has not been reported in the literature. The correlation inspires us to propose a protocol for more efficient sampling. This saves 50% of the computational cost in our current case.

Antioxidant mechanism of milk mineral-high-affinity iron binding.

Science.gov (United States)

Allen, K; Cornforth, D

2007-01-01

Milk mineral (MM), a by-product of whey processing, is an effective antioxidant in meat systems, but the antioxidant mechanism has not been established. MM has been postulated to chelate iron and prevent iron-catalysis of lipid oxidation. The objective of this research was to examine this putative mechanism. MM was compared to sodium tripolyphosphate (STPP), calcium phosphate monobasic (CPM), and calcium pyrophosphate (CPP) to determine iron-binding capacity, sample solubility, and eluate soluble phosphorus after treating samples with a ferrous chloride standard. Scanning electron microscopy with energy-dispersive X-ray analysis was used to localize minerals on iron-treated MM particle surfaces. Histochemical staining for calcium was performed on raw and cooked ground beef samples with added MM. MM bound more iron per gram (P compounds, and was much less soluble (P iron across the MM particle surface, directly demonstrating iron binding to MM particles. Unlike other common chelating agents, such as STPP and citrate, histochemical staining demonstrated that MM remained insoluble in ground beef, even after cooking. The ability of MM to bind iron and remain insoluble may enhance its antioxidant effect by removing iron ions from solution. However, MM particles must be small and well distributed in order to adequately bind iron throughout the food system.

Analysis of the Mechanism of Longitudinal Bending Deformation Due to Welding in a Steel Plate by Using a Numerical Model

Energy Technology Data Exchange (ETDEWEB)

Kim, Yong Rae; Yan, Jieshen; Kim, Jae-Woong [Yeungnam Univ., Gyeongsan (Korea, Republic of); Song, Gyu Yeong [Gyeongbuk Hybrid Technology Institute, Yeongcheon (Korea, Republic of)

2017-01-15

Welding deformation is a permanent deformation that is caused in structures by welding heat. Welding distortion is the primary cause of reduced productivity, due to welded structural strength degradation, low dimensional accuracy, and appearance. As a result, research and numerous experiments are being carried out to control welding deformation. The aim of this study is to analyze the mechanism of longitudinal bending deformation due to welding. Welding experiments and numerical analyses were performed for this study. The welding experiments were performed on 4 mm and 8.5 mm thickness steel plates, and the numerical analysis was conducted on the welding deformation using the FE software MSC.marc.

Mechanical, Thermal, and Microstructural Analysis of Polyvinyl Alcohol/Montmorillonite Nanocomposites

Directory of Open Access Journals (Sweden)

P. G. Allison

2015-01-01

Full Text Available Structural biomaterials such as nacre, bone, and fish scales possess unique structures that have hierarchical spatial configurations, which provide excellent mechanical properties when compared to their individual constituents. These observations have been the motivation for designing and characterizing bioinspired materials with high strength, high stiffness, and corrosion-resistant properties while at the same time being environmentally friendly. It has been demonstrated that polymer-clay nanocomposites can simulate the behavior of nacreous biomaterials such as abalone shell. Mechanical, thermal, and microstructural analyses characterized solution-cast polyvinyl alcohol (PVA/montmorillonite (MMT nanocomposite properties over compositions ranging from the neat polymer to 25% volume fraction of MMT nanoclay. Uniaxial tensile experiments were performed at displacement rates of 1 mm/min and 50 mm/min. Strength values are similar to those shown by nacre and represent a homogeneous dispersion of the MMT in the polymer matrix. Strength-to-weight ratios are similar to many structural metals.

Failure analysis of large tube of maraging steel 350 (145 mm dia, 1 mm wall thickness)

International Nuclear Information System (INIS)

Shamim, A.

1997-01-01

A steady of opening mode of crack initiation in maraging steel 350 rotor tubes aged and rolled condition (1 mm thick sheet) has been constructed, with the aid of a (NEOPHOT 2) microscope. Observations were made from several orientations including the top view of the specimen which showed the profile and the edge view of the specimen which showed the entire notch front along the specimen thickness. It was found that the edge view exhibited the first signs of permanent deformation. These changes took the form of deformation bends which were aligned in direction of the tensile axis and apparently defined limiting regions of homogeneous slip. It is felt that the appearance of microcracks at loads approaching the breaking strength was of fundamental importance in the formation of the final fracture surface. Many of these microcracks were initiated at intermetallic particles and other metallurgically weak regions on the notch surface. (author)

Isothermal analysis of intermetallic MmNi5-xAlx in air decomposition processes

International Nuclear Information System (INIS)

Obregon, S.A.; Andrade Gamboa, J.J.; Esquivel, M.R.

2012-01-01

In this paper, it is analyzed the behavior of the degree of reaction as function of time α (t) of a sample of MmNi 4.3 Al 0.7 (Mm mischmetal = La 0.25 Ce 0.52 Nd 0.17 Pr 0.06 ) at different temperatures. The curves were obtained by isothermal calorimetric techniques. As a result of this study, it was observed that the kinetics of intermetallic can be separated into two main stages. At temperatures below 350 o C, the first stage is the oxidation of Mm and Al. At temperatures over 400 o C, the oxidation of Ni is also produced parallel to the above mentioned reactions. But the kinetics of the last one is at least three orders of magnitude slower. It was also observed that no thermal event occurs below 180 o C. It indicates that the intermetallic do not react at temperatures below this temperature value (author)

The study of mechanical behavior on the interface between calcar-defect femur and restorations by means of finite element analysis

International Nuclear Information System (INIS)

Shi, X.H.; Jiang, W.; Chen, H.Z.; Zou, W.; Wang, W.D.; Guo, Z.; Luo, J.M.; Gu, Z.W.; Zhang, X.D.

2008-01-01

The mechanical behaviors of calcar-defected femur and restorations under physiological load are the key factors that will greatly influence the success of femur calcar defect repairing, especially the stress distribution on the bone-restoration interface. 3D finite elements analysis (FEA) was used to analyze the mechanical characters on the interfaces between femoral calcar defects and bone cement or HA restorations. Under the load of two times of a human weight (1436.03 N) and with the increase of the defect dimension from 6 mm to 12 mm, the maximal stresses on the surface of restorations are from 7.06 MPa to 11.89 MPa for bone cement and 2.97-9 MPa for HA separately. In this condition, HA restoration will probably be broken on the bone-restoration interface when the defect diameter is beyond 8 mm. Furthermore, under the load of 1.5 times of a human weight, HA restoration would not be safe unless the defect dimension is smaller than 10 mm, because the maximal stress (4.62 MPa) on the restoration is only a little lower than compressive strength of HA, otherwise the bone fixation device should be applied to ensure the safety. It is relatively safe for all restorations under all the tested defect sizes when the load is just the weight of a human body

Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks.

Science.gov (United States)

Shen, Lin; Wu, Jingheng; Yang, Weitao

2016-10-11

Molecular dynamics simulation with multiscale quantum mechanics/molecular mechanics (QM/MM) methods is a very powerful tool for understanding the mechanism of chemical and biological processes in solution or enzymes. However, its computational cost can be too high for many biochemical systems because of the large number of ab initio QM calculations. Semiempirical QM/MM simulations have much higher efficiency. Its accuracy can be improved with a correction to reach the ab initio QM/MM level. The computational cost on the ab initio calculation for the correction determines the efficiency. In this paper we developed a neural network method for QM/MM calculation as an extension of the neural-network representation reported by Behler and Parrinello. With this approach, the potential energy of any configuration along the reaction path for a given QM/MM system can be predicted at the ab initio QM/MM level based on the semiempirical QM/MM simulations. We further applied this method to three reactions in water to calculate the free energy changes. The free-energy profile obtained from the semiempirical QM/MM simulation is corrected to the ab initio QM/MM level with the potential energies predicted with the constructed neural network. The results are in excellent accordance with the reference data that are obtained from the ab initio QM/MM molecular dynamics simulation or corrected with direct ab initio QM/MM potential energies. Compared with the correction using direct ab initio QM/MM potential energies, our method shows a speed-up of 1 or 2 orders of magnitude. It demonstrates that the neural network method combined with the semiempirical QM/MM calculation can be an efficient and reliable strategy for chemical reaction simulations.

Thermochemical Erosion Modeling of the 25-MM M242/M791 Gun System

National Research Council Canada - National Science Library

Sopok, Samuel

1997-01-01

The MACE gun barrel thermochemical erosion modeling code addresses wall degradations due to transformations, chemical reactions, and cracking coupled with pure mechanical erosion for the 25-mm M242/M791 gun system...

Transient analysis of an M/M/1 queue with multiple vacations

Directory of Open Access Journals (Sweden)

Kaliappan Kalidass

2014-05-01

Full Text Available In this paper, we have obtained explicit expressions for the time dependent probabilities of the M/M/1  queue with server vacations under a multiple vacation scheme. The corresponding steady state probabilities have been obtained. We also obtain the time dependent performance measures of the systems

Composite outcomes in 2.25-mm drug eluting stents: a systematic review

International Nuclear Information System (INIS)

Lee, Justin Z.; Singh, Nirmal; Ortega, Gilbert; Low, See Wei; Kanakadandi, Uday; Fortuin, F. David; Lassar, Tom; Lee, Kwan S.

2015-01-01

Background: Coronary atherosclerosis often involves small-caliber coronaries, yet the safety and efficacy of 2.25-mm DES have been poorly defined, with a general lack of separation of 2.25 with 2.5-mm performance. No randomized head-to-head 2.25 mm DES studies have been reported. There are several single-arm prospective studies, and we aim to systematically review all published specific 2.25-mm data to estimate composite DES-specific performance and highlight current knowledge gaps. Methods: We performed a systematic literature search of PubMed, EMBASE, Web of Science and Cochrane database for clinical trials of 2.25-mm DES. Angiographic and composite clinical outcomes were compared with descriptive statistics. Results: 2.25 mm-Paclitaxel (PES), sirolimus (SES), everolimus (EES) and platinum chromium EES DES-specific outcomes have been reported. Death at 12 months for SES, PES, EES and platinum chromium EES was 1.3%, 3.0%, 1.5%, and 4.4%. Rates of target vessel revascularization at 12 months for SES, PES, EES and platinum chromium EES were 5.7%, 13.3%, 8.8%, and 3.3%. Angiographic outcomes at 9 months to one year were as follows: mean late lumen loss (LLL) for SES, PES, and EES was 0.15 ± 0.11-mm, 0.28 ± 0.11-mm, and 0.16 ± 0.41-mm and mean diameter restenosis for SES, PES, and EES were 29.5 ± 6.2%, 34.7 ± 4.2%, and 20.9 ± 22.5%. Reported stent thrombosis rates for 2.25-mm DES were low ranging from 0% to 2.2% in up to 24-months of follow-up. Conclusions: This systematic review summarizes and tabulates all available specific data on 2.25-mm DES. Based on our descriptive analysis, 2.25-mm DESs have a favorable safety and efficacy profile for the treatment of very small coronary lesions. - Highlights: • Safety and efficacy of 2.25-mm DES have been poorly defined. • We performed a systematic review on all published 2.25 mm data to estimate composite DES-specific performance and highlight current knowledge gaps. • We pooled data from 9 clinical studies and 1

Composite outcomes in 2.25-mm drug eluting stents: a systematic review

Energy Technology Data Exchange (ETDEWEB)

Lee, Justin Z. [Department of Medicine, University of Arizona, 1501 N Campbell Avenue, Tucson, AZ, 85724 (United States); Singh, Nirmal [Department of Cardiovascular Diseases, University of Arizona, 1501 N Campbell Ave, Tucson, AZ, 85724 (United States); Ortega, Gilbert [College of Medicine, University of Arizona, 1501 N Campbell Ave, Tucson, AZ, 85724 (United States); Low, See Wei; Kanakadandi, Uday [Department of Cardiovascular Diseases, University of Arizona, 1501 N Campbell Ave, Tucson, AZ, 85724 (United States); Fortuin, F. David [Department of Cardiovascular Diseases, Mayo Clinic Arizona, 5777 East Mayo Boulevard, Phoenix, AZ, 85054 (United States); Lassar, Tom [Department of Cardiovascular Diseases, University of Arizona, 1501 N Campbell Ave, Tucson, AZ, 85724 (United States); Lee, Kwan S., E-mail: klee@shc.arizona.edu [Department of Cardiovascular Diseases, University of Arizona, 1501 N Campbell Ave, Tucson, AZ, 85724 (United States)

2015-06-15

Background: Coronary atherosclerosis often involves small-caliber coronaries, yet the safety and efficacy of 2.25-mm DES have been poorly defined, with a general lack of separation of 2.25 with 2.5-mm performance. No randomized head-to-head 2.25 mm DES studies have been reported. There are several single-arm prospective studies, and we aim to systematically review all published specific 2.25-mm data to estimate composite DES-specific performance and highlight current knowledge gaps. Methods: We performed a systematic literature search of PubMed, EMBASE, Web of Science and Cochrane database for clinical trials of 2.25-mm DES. Angiographic and composite clinical outcomes were compared with descriptive statistics. Results: 2.25 mm-Paclitaxel (PES), sirolimus (SES), everolimus (EES) and platinum chromium EES DES-specific outcomes have been reported. Death at 12 months for SES, PES, EES and platinum chromium EES was 1.3%, 3.0%, 1.5%, and 4.4%. Rates of target vessel revascularization at 12 months for SES, PES, EES and platinum chromium EES were 5.7%, 13.3%, 8.8%, and 3.3%. Angiographic outcomes at 9 months to one year were as follows: mean late lumen loss (LLL) for SES, PES, and EES was 0.15 ± 0.11-mm, 0.28 ± 0.11-mm, and 0.16 ± 0.41-mm and mean diameter restenosis for SES, PES, and EES were 29.5 ± 6.2%, 34.7 ± 4.2%, and 20.9 ± 22.5%. Reported stent thrombosis rates for 2.25-mm DES were low ranging from 0% to 2.2% in up to 24-months of follow-up. Conclusions: This systematic review summarizes and tabulates all available specific data on 2.25-mm DES. Based on our descriptive analysis, 2.25-mm DESs have a favorable safety and efficacy profile for the treatment of very small coronary lesions. - Highlights: • Safety and efficacy of 2.25-mm DES have been poorly defined. • We performed a systematic review on all published 2.25 mm data to estimate composite DES-specific performance and highlight current knowledge gaps. • We pooled data from 9 clinical studies and 1

Compositional analysis and physicochemical and mechanical testing of tanned rabbit skins

Directory of Open Access Journals (Sweden)

M.L. R. Sousa

2016-09-01

Full Text Available Chemical composition and physicochemical and mechanical parameters of New Zealand White rabbit tanned skin were evaluated. Skin samples from 70-d-old males, in natura and semi-finished, were collected for evaluation. The in natura treatment comprise skins without any processing, while semi-finished treatment comprise skins after soaking, fleshing, liming, de-liming, purging, degreasing, pickling, tanning, neutralising, re-tanning and dyeing, followed by oiling, drying, stretching and softening. After tanning, samples from the dorsal and flank regions were removed for tensile and physicochemical testing in the longitudinal and transverse directions. A split plot design was used with plot treatments (leather regions: R1=dorsal and R2=flank and subplots directions (S1=longitudinal and S2=transversal, using 10 examples per treatment. At the end of processing, the leather analysis revealed low moisture (31.76%, protein (46.48% and fat content (24.95%, and a high ash content (8.58%. Leather presented a pH of 4.9 and contained 2.0% chromium oxide, 25.5% extractable substances in dichloromethane, and these characteristics were coupled with a higher tensile strength (10.84 N/mm2 in the dorsal region. However, samples in the same region proved to have higher elasticity (64.57% in the longitudinal direction, although there was no difference in the progressive tearing analysis (21.07-23.50 N/mm. Overall, our analyses suggest that, in this case, the tanned leather product does not have sufficient resistance for application in clothing production.

Microcoaxial cataract surgery outcomes: comparison of 1.8 mm system and 2.2 mm system.

Science.gov (United States)

Lee, Kyung-Min; Kwon, Hyung-Goo; Joo, Choun-Ki

2009-05-01

To compare clinical outcomes of a 1.8 mm and a 2.2 mm microcoaxial cataract surgery system. Department of Ophthalmology and Visual Science, Kangnam St. Mary's Hospital, College of Medicine, Catholic University of Korea, Seoul, Korea. In a prospective study, eyes were randomly selected to have phacoemulsification using a Stellaris system or an Intrepid Infiniti system. The initial incision size was 1.8 mm and 2.2 mm, respectively. Measured intraoperative parameters included phacoemulsification time, mean cumulative dissipated ultrasound energy (CDE), change in incision size at each step of surgery, and total volume of balanced salt solution (BSS) used. The best corrected visual acuity (BCVA), corneal astigmatism, corneal thickness, and endothelial cell count were evaluated preoperatively and postoperatively. The study evaluated 86 eyes of 78 patients (43 eyes in each group). There were no significant differences in postoperative BCVA, surgically induced astigmatism, or amount of BSS used between the 2 systems (P >.05). However, for high-density cataracts, the 1.8 mm group had a greater change between the initial incision size and the incision size after phacoemulsification (P = .019, nuclear opalescence [NO] NO3; P = .001, NO4), a longer phacoemulsification time (P = .013, NO3), greater mean CDE (P = .005, NO3; P = .001, NO4), and greater corneal endothelial cell loss (P = .003, NO4). Both systems were safe and effective in microcoaxial phacoemulsification. The 1.8 mm system performed better with cortical-type cataract and the 2.2 mm system, with high-density nuclear-type cataract.

450mm wafer patterning with jet and flash imprint lithography

Science.gov (United States)

Thompson, Ecron; Hellebrekers, Paul; Hofemann, Paul; LaBrake, Dwayne L.; Resnick, Douglas J.; Sreenivasan, S. V.

2013-09-01

The next step in the evolution of wafer size is 450mm. Any transition in sizing is an enormous task that must account for fabrication space, environmental health and safety concerns, wafer standards, metrology capability, individual process module development and device integration. For 450mm, an aggressive goal of 2018 has been set, with pilot line operation as early as 2016. To address these goals, consortiums have been formed to establish the infrastructure necessary to the transition, with a focus on the development of both process and metrology tools. Central to any process module development, which includes deposition, etch and chemical mechanical polishing is the lithography tool. In order to address the need for early learning and advance process module development, Molecular Imprints Inc. has provided the industry with the first advanced lithography platform, the Imprio® 450, capable of patterning a full 450mm wafer. The Imprio 450 was accepted by Intel at the end of 2012 and is now being used to support the 450mm wafer process development demands as part of a multi-year wafer services contract to facilitate the semiconductor industry's transition to lower cost 450mm wafer production. The Imprio 450 uses a Jet and Flash Imprint Lithography (J-FILTM) process that employs drop dispensing of UV curable resists to assist high resolution patterning for subsequent dry etch pattern transfer. The technology is actively being used to develop solutions for markets including NAND Flash memory, patterned media for hard disk drives and displays. This paper reviews the recent performance of the J-FIL technology (including overlay, throughput and defectivity), mask development improvements provided by Dai Nippon Printing, and the application of the technology to a 450mm lithography platform.

Predictors of Success after Extracorporeal Shock Wave Lithotripsy (ESWL for Renal Calculi Between 20—30 mm: A Multivariate Analysis Model

Directory of Open Access Journals (Sweden)

Ahmed El-Assmy

2006-01-01

Full Text Available The first-line management of renal stones between 20—30 mm remains controversial. The Extracorporeal Shock Wave Lithotripsy (ESWL stone-free rates for such patient groups vary widely. The purpose of this study was to define factors that have a significant impact on the stone-free rate after ESWL in such controversial groups. Between January 1990 and January 2004, 594 patients with renal stones 20—30 mm in length underwent ESWL monotherapy. Stone surface area was measured for all stones. The results of treatment were evaluated after 3 months of follow-up. The stone-free rate was correlated with stone and patient characteristics using the Chi-square test; factors found to be significant were further analyzed using multivariate analysis.Repeat ESWL was needed in 56.9% of cases. Post-ESWL complications occurred in 5% of cases and post-ESWL secondary procedures were required in 5.9%. At 3-month follow-up, the overall stone-free rate was 77.2%. Using the Chi-square test, stone surface area, location, number, radiological renal picture, and congenital renal anomalies had a significant impact on the stone-free rate. Multivariate analysis excluded radiological renal picture from the logistic regression model while other factors maintained their statistically significant effect on success rate, indicating that they were independent predictors. A regression analysis model was designed to estimate the probability of stone-free status after ESWL. The sensitivity of the model was 97.4%, the specificity 90%, and the overall accuracy 95.6%.Stone surface area, location, number, and congenital renal anomalies are prognostic predictors determining stone clearance after ESWL of renal calculi of 20—30 mm. High probability of stone clearance is obtained with single stone ≤400 mm2 located in renal pelvis with no congenital anomalies. Our regression model can predict the probability of the success of ESWL in such controversial groups and can define patients who

20th CISM-IFToMM Symposium on Theory and Practice of Robots and Manipulators

CERN Document Server

Glazunov, Victor

2014-01-01

This proceedings volume contains papers that have been selected after review for oral presentation at ROMANSY 2014, the 20th CISM-IFToMM Symposium on Theory and Practice of Robots and Manipulators. These papers cover advances on several aspects of the wide field of Robotics as concerning Theory and Practice of Robots and Manipulators. ROMANSY 2014 is the twentieth event in a series that started in 1973 as one of the first conference activities in the world on Robotics. The first event was held at CISM (International Centre for Mechanical Science) in Udine, Italy on 5-8 September 1973. It was also the first topic conference of IFToMM (International Federation for the Promotion of Mechanism and Machine Science) and it was directed not only to the IFToMM community. Proceedings volumes of ROMANSY have been always published to be available, also after the symposium, to a large public of scholars and designers with the aim to give an overview of new advances and trends in the theory, design, and practice of robots....

A QM/MM refinement of an experimental DNA structure with metal-mediated base pairs.

Science.gov (United States)

Kumbhar, Sadhana; Johannsen, Silke; Sigel, Roland K O; Waller, Mark P; Müller, Jens

2013-10-01

A series of hybrid quantum mechanical/molecular mechanical (QM/MM) calculations was performed on models of a DNA duplex with artificial silver(I)-mediated imidazole base pairs. The optimized structures were compared to the original experimental NMR structure (Nat. Chem. 2 (2010) 229-234). The metal⋯metal distances are significantly shorter (~0.5Å) in the QM/MM model than in the original NMR structure. As a result, argentophilic interactions are feasible between the silver(I) ions of neighboring metal-mediated base pairs. Using the computationally determined metal⋯metal distances, a re-refined NMR solution structure of the DNA duplex was obtained. In this new NMR structure, all experimental constraints remain fulfilled. The new NMR structure shows less deviation from the regular B-type conformation than the original one. This investigation shows that the application of QM/MM models to generate additional constraints to be used during NMR structural refinements represents an elegant approach to obtaining high-resolution NMR structures. Copyright © 2013 Elsevier Inc. All rights reserved.

High speed phototimer and biplane II blanking method in 105 mm RSC photographing of circulatory system

International Nuclear Information System (INIS)

Kaga, Yuji; Kiuchi, Shigeo; Sato, Masami; Komatsuda, Yasushi; Nishio, Kosaku.

1979-01-01

A high speed phototimer as an autoexposure mechanism was developed for 105 mm II indirect continuous photographing of circulatory system. The phototimer can give repeated response of 12 times/sec and the shortest X-ray shut out of 1 m sec. The proper lighting field for the phototimer is 7 mm diameter (12%) of the II input area, equivalent to 80 mm in diameter), and the tube voltage, object property and the focus-II distance characteristics are all well corrected to give good photographs of optimal density. The mutual fog in biplane photographing can be removed by adopting II blanking method. As blanking can respond quite rapidly, photographing time plus 2 m sec is enough for blanking time. That means the positive phase can be brought close to 3 m sec. This mechanism can be applied for biplane cine-photographing. (Kobatake, H.)

Performance assessment of semiempirical molecular orbital methods in describing halogen bonding: quantum mechanical and quantum mechanical/molecular mechanical-molecular dynamics study.

Science.gov (United States)

Ibrahim, Mahmoud A A

2011-10-24

The performance of semiempirical molecular-orbital methods--MNDO, MNDO-d, AM1, RM1, PM3 and PM6--in describing halogen bonding was evaluated, and the results were compared with molecular mechanical (MM) and quantum mechanical (QM) data. Three types of performance were assessed: (1) geometrical optimizations and binding energy calculations for 27 halogen-containing molecules complexed with various Lewis bases (Two of the tested methods, AM1 and RM1, gave results that agree with the QM data.); (2) charge distribution calculations for halobenzene molecules, determined by calculating the solvation free energies of the molecules relative to benzene in explicit and implicit generalized Born (GB) solvents (None of the methods gave results that agree with the experimental data.); and (3) appropriateness of the semiempirical methods in the hybrid quantum-mechanical/molecular-mechanical (QM/MM) scheme, investigated by studying the molecular inhibition of CK2 protein by eight halobenzimidazole and -benzotriazole derivatives using hybrid QM/MM molecular-dynamics (MD) simulations with the inhibitor described at the QM level by the AM1 method and the rest of the system described at the MM level. The pure MM approach with inclusion of an extra point of positive charge on the halogen atom approach gave better results than the hybrid QM/MM approach involving the AM1 method. Also, in comparison with the pure MM-GBSA (generalized Born surface area) binding energies and experimental data, the calculated QM/MM-GBSA binding energies of the inhibitors were improved by replacing the G(GB,QM/MM) solvation term with the corresponding G(GB,MM) term.

The contribution of site to washout and rainout: Precipitation chemistry based on sample analysis from 0.5 mm precipitation increments and numerical simulation

Science.gov (United States)

Aikawa, Masahide; Kajino, Mizuo; Hiraki, Takatoshi; Mukai, Hitoshi

2014-10-01

Datasets of precipitation chemistry at a precipitation resolution of 0.5 mm from three sites were studied to determine whether the washout and rainout mechanisms differed with site type (urban, suburban, rural). Rainout accounted for approximately one-third of the total NO3- deposition and washout contributed two-thirds, irrespective of the site type, although the washout contribution at the urban site (over 70%) was larger than that at the other two sites. The rainout mechanism and the washout mechanism both accounted for about half the total SO42- deposition at the suburban and rural sites, whereas at the urban site the rainout contribution was over 80%. A chemical transport model produced similar levels of washout and rainout contributions as the precipitation chemistry data.

Simulation of Thermal Processes in Metamaterial MM-to-IR Converter for MM-wave Imager

International Nuclear Information System (INIS)

Zagubisalo, Peter S; Paulish, Andrey G; Kuznetsov, Sergey A

2014-01-01

The main characteristics of MM-wave image detector were simulated by means of accurate numerical modelling of thermophysical processes in a metamaterial MM-to-IR converter. The converter represents a multilayer structure consisting of an ultra thin resonant metamaterial absorber and a perfect emissive layer. The absorber consists of a dielectric self-supporting film that is metallized from both sides. A micro-pattern is fabricated from one side. Resonant absorption of the MM waves induces the converter heating that yields enhancement of IR emission from the emissive layer. IR emission is detected by IR camera. In this contribution an accurate numerical model for simulation of the thermal processes in the converter structure was created by using COMSOL Multiphysics software. The simulation results are in a good agreement with experimental results that validates the model. The simulation shows that the real time operation is provided for the converter thickness less than 3 micrometers and time response can be improved by decreasing of the converter thickness. The energy conversion efficiency of MM waves into IR radiation is over 80%. The converter temperature increase is a linear function of a MM-wave radiation power within three orders of the dynamic range. The blooming effect and ways of its reducing are also discussed. The model allows us to choose the ways of converter structure optimization and improvement of image detector parameters

Predictors of success after extracorporeal shock wave lithotripsy (ESWL) for renal calculi between 20-30 mm: a multivariate analysis model.

Science.gov (United States)

El-Assmy, Ahmed; El-Nahas, Ahmed R; Abo-Elghar, Mohamed E; Eraky, Ibrahim; El-Kenawy, Mahmoud R; Sheir, Khaled Z

2006-03-23

The first-line management of renal stones between 20-30 mm remains controversial. The Extracorporeal Shock Wave Lithotripsy (ESWL) stone-free rates for such patient groups vary widely. The purpose of this study was to define factors that have a significant impact on the stone-free rate after ESWL in such controversial groups. Between January 1990 and January 2004, 594 patients with renal stones 20-30 mm in length underwent ESWL monotherapy. Stone surface area was measured for all stones. The results of treatment were evaluated after 3 months of follow-up. The stone-free rate was correlated with stone and patient characteristics using the Chi-square test; factors found to be significant were further analyzed using multivariate analysis. Repeat ESWL was needed in 56.9% of cases. Post-ESWL complications occurred in 5% of cases and post-ESWL secondary procedures were required in 5.9%. At 3-month follow-up, the overall stone-free rate was 77.2%. Using the Chi-square test, stone surface area, location, number, radiological renal picture, and congenital renal anomalies had a significant impact on the stone-free rate. Multivariate analysis excluded radiological renal picture from the logistic regression model while other factors maintained their statistically significant effect on success rate, indicating that they were independent predictors. A regression analysis model was designed to estimate the probability of stone-free status after ESWL. The sensitivity of the model was 97.4%, the specificity 90%, and the overall accuracy 95.6%. Stone surface area, location, number, and congenital renal anomalies are prognostic predictors determining stone clearance after ESWL of renal calculi of 20-30 mm. High probability of stone clearance is obtained with single stone ESWL in such controversial groups and can define patients who would need other treatment modality.

ANALYSIS AND MODELING OF GENEVA MECHANISM

Directory of Open Access Journals (Sweden)

HARAGA Georgeta

2015-06-01

Full Text Available The paper presents some aspects theoretical and practical based on the finite element analysis and modelling of Geneva mechanism with four slots, using the CATIA graphic program. This type of mechanism is an example of intermittent gearing that translates a continuous rotation into an intermittent rotary motion. It consists of alternate periods of motion and rest without reversing direction. In this paper, some design parameters with specify a Geneva mechanism will be defined precisely such as number of driving cranks, number of slots, wheel diameter, pin diameter, etc. Finite element analysis (FEA can be used for creating a finite element model (preprocessing and visualizing the analysis results (postprocessing, and use other solvers for processing.

Efficient parallel implementations of QM/MM-REMD (quantum mechanical/molecular mechanics-replica-exchange MD) and umbrella sampling: isomerization of H2O2 in aqueous solution.

Science.gov (United States)

Fedorov, Dmitri G; Sugita, Yuji; Choi, Cheol Ho

2013-07-03

An efficient parallel implementation of QM/MM-based replica-exchange molecular dynamics (REMD) as well as umbrella samplings techniques was proposed by adopting the generalized distributed data interface (GDDI). Parallelization speed-up of 40.5 on 48 cores was achieved, making our QM/MM-MD engine a robust tool for studying complex chemical dynamics in solution. They were comparatively used to study the torsional isomerization of hydrogen peroxide in aqueous solution. All results by QM/MM-REMD and QM/MM umbrella sampling techniques yielded nearly identical potentials of mean force (PMFs) regardless of the particular QM theories for solute, showing that the overall dynamics are mainly determined by solvation. Although the entropic penalty of solvent rearrangements exists in cisoid conformers, it was found that both strong intermolecular hydrogen bonding and dipole-dipole interactions preferentially stabilize them in solution, reducing the torsional free-energy barrier at 0° by about 3 kcal/mol as compared to that in gas phase.

Progresses in Ab Initio QM/MM Free Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies

Energy Technology Data Exchange (ETDEWEB)

Kamerlin, Shina C. L.; Haranczyk, Maciej; Warshel, Arieh

2009-03-01

Hybrid quantum mechanical / molecular mechanical (QM/MM) approaches have been used to provide a general scheme for chemical reactions in proteins. However, such approaches still present a major challenge to computational chemists, not only because of the need for very large computer time in order to evaluate the QM energy but also because of the need for propercomputational sampling. This review focuses on the sampling issue in QM/MM evaluations of electrostatic energies in proteins. We chose this example since electrostatic energies play a major role in controlling the function of proteins and are key to the structure-function correlation of biological molecules. Thus, the correct treatment of electrostatics is essential for the accurate simulation of biological systems. Although we will be presenting here different types of QM/MM calculations of electrostatic energies (and related properties), our focus will be on pKa calculations. This reflects the fact that pKa of ionizable groups in proteins provide one of the most direct benchmarks for the accuracy of electrostatic models of macromolecules. While pKa calculations by semimacroscopic models have given reasonable results in many cases, existing attempts to perform pKa calculations using QM/MM-FEP have led to large discrepancies between calculated and experimental values. In this work, we accelerate our QM/MM calculations using an updated mean charge distribution and a classical reference potential. We examine both a surface residue (Asp3) of the bovine pancreatic trypsin inhibitor, as well as a residue buried in a hydrophobic pocket (Lys102) of the T4-lysozyme mutant. We demonstrate that by using this approach, we are able to reproduce the relevant sidechain pKas with an accuracy of 3 kcal/mol. This is well within the 7 kcal/mol energy difference observed in studies of enzymatic catalysis, and is thus sufficient accuracy to determine the main contributions to the catalytic energies of enzymes. We also provide an

Division of Mechanical Construction - Overview

International Nuclear Information System (INIS)

Halik, J.

2000-01-01

Full text: The Department of Mechanical Construction consists of the Design Group and the Mechanical Workshop. The activity of the Department includes the following:- designs of devices and equipment for experiments in physics and their mechanical construction and assembly, particularly vacuum chambers and installations for HV and UHV; - maintenance and upgrading of the existing installations and equipment in our Institute; - participation of our engineers and technicians in design works, equipment assembly and maintenance for experiments in foreign laboratories. The Design Group is equipped with PC-computers and AutoCad graphic software (release 12 and 13) what allows to make drawings and a mechanical documentation which meets world standards. Also ANSYS (version 5.2) - a software for mechanical, heat and magnetic calculations using finite-elements methods is used in our design activity. The Mechanical Workshop can offer a wide range of machining and treatment methods with satisfactory tolerances and surface quality. The Workshop offers the following possibilities: - turning - cylindrical elements of a length up to 2000 mm and a diameter up to 400 mm, and also disc-type elements of a diameter up to 600 mm and a length not exceeding 300 mm; - milling - elements of length up to 1000 mm and gear wheels of diameter up to 300 mm; - grinding - flat surfaces of dimensions up to 300 mm x 1000 mm and cylindrical elements of a diameter up to 200 mm and a length up to 800 mm; - drilling - holes of a diameter up to 50 mm; - welding - electrical and gas welding, including TIG vacuum-tight welding; - soft and hard soldering; - mechanical works including precision engineering; - plastics treatment - machining and polishing using diamond milling, modelling, lamination of various shapes and materials, including plexiglas, scintillators and light-guides; - painting - paint spraying with possibility of using furnace-fired drier of internal dimensions of 800 mm x 800 mm x 800 mm. Our

Modification of Hack Saw Blade Support 'REMOR 400' from the Length of 650 mm to 450 mm

International Nuclear Information System (INIS)

Sagino, Abdul-Hafid

2005-01-01

REMOR 400 type is the hack saw machine for cutting large work piece. The capacity of cutting is 310 mm diameter. The length of the blade is 650 mm (26 inches). For cutting small work piece (≤ 150 mm), the use of this blade is not efficient because the blade is relatively expensive. To solve this problem, the modification of the blade support is performed so that REMOR 400 machine can use the blade of 450 mm which is cheaper and easier to find in the market. (author)

Mechanical design and fabrication of a prototype undulator for Indus-2

International Nuclear Information System (INIS)

Veerabhadhraiah, T.; Sinha, Gautam; Prabhu, S.S.

2011-01-01

An Apple II type undulator is proposed for 2.5 GeV SRS. For initial studies of magnetic parameters and manufacturing feasibilities, a 6 periods prototype undulator of period length 72 mm and pole gap 20 mm is under development. Mechanical structure with stringent tolerances is required to achieve the required field quality. Stress analysis has been done to study the deflection under the magnetic forces. The prototype structure along with the magnet block holders has been made and mechanical dimensions and geometric tolerances have been measured. In this paper we present the preliminary mechanical design and assembly of static parts of prototype undulator structure. (author)

A closed-loop analysis of the tubuloglomerular feedback mechanism

DEFF Research Database (Denmark)

Holstein-Rathlou, N H

1991-01-01

The tubuloglomerular feedback (TGF) mechanism is of importance in the regulation of glomerular filtration rate (GFR). A second mechanism of potential importance is the change in proximal pressure caused by a change, for example, in the rate of proximal fluid reabsorption. The quantitative contrib...... and the late proximal flow rate, with changes in the proximal pressure of lesser importance. Furthermore, under closed-loop conditions the operating point for the TGF mechanism is at or close to the point of maximal sensitivity....... nl/min in steps of 5 nl/min. The open-loop gain (OLG) was 3.1 (range 1.5-9.9, n = 13) at the unperturbed tubular flow rate, and decreased as the tubular flow rate was either increased or decreased. The proximal pressure increased by 0.21 +/- 0.03 mmHg per unit increase in late proximal flow rate (nl...

Introduction to statistics using interactive MM*Stat elements

CERN Document Server

Härdle, Wolfgang Karl; Rönz, Bernd

2015-01-01

MM*Stat, together with its enhanced online version with interactive examples, offers a flexible tool that facilitates the teaching of basic statistics. It covers all the topics found in introductory descriptive statistics courses, including simple linear regression and time series analysis, the fundamentals of inferential statistics (probability theory, random sampling and estimation theory), and inferential statistics itself (confidence intervals, testing). MM*Stat is also designed to help students rework class material independently and to promote comprehension with the help of additional examples. Each chapter starts with the necessary theoretical background, which is followed by a variety of examples. The core examples are based on the content of the respective chapter, while the advanced examples, designed to deepen students’ knowledge, also draw on information and material from previous chapters. The enhanced online version helps students grasp the complexity and the practical relevance of statistical...

Quantum Mechanics/Molecular Mechanics Modeling of Drug Metabolism

DEFF Research Database (Denmark)

Lonsdale, Richard; Fort, Rachel M; Rydberg, Patrik

2016-01-01

)-mexiletine in CYP1A2 with hybrid quantum mechanics/molecular mechanics (QM/MM) methods, providing a more detailed and realistic model. Multiple reaction barriers have been calculated at the QM(B3LYP-D)/MM(CHARMM27) level for the direct N-oxidation and H-abstraction/rebound mechanisms. Our calculated barriers......The mechanism of cytochrome P450(CYP)-catalyzed hydroxylation of primary amines is currently unclear and is relevant to drug metabolism; previous small model calculations have suggested two possible mechanisms: direct N-oxidation and H-abstraction/rebound. We have modeled the N-hydroxylation of (R...... indicate that the direct N-oxidation mechanism is preferred and proceeds via the doublet spin state of Compound I. Molecular dynamics simulations indicate that the presence of an ordered water molecule in the active site assists in the binding of mexiletine in the active site...

Advances in Reconfigurable Mechanisms and Robots I

CERN Document Server

Zoppi, Matteo; Kong, Xianwen

2012-01-01

Advances in Reconfigurable Mechanisms and Robots I provides a selection of key papers presented in The Second ASME/IFToMM International Conference on Reconfigurable Mechanisms and Robots (ReMAR 2012) held on 9th -11th  July 2012 in Tianjin, China. This ongoing series of conferences will be covered in this ongoing collection of books.   A total of seventy-eight papers are divided into seven parts to cover the topology, kinematics and design of reconfigurable mechanisms with the reconfiguration theory, analysis and synthesis, and present the current research and development in the field of reconfigurable mechanisms including reconfigurable parallel mechanisms. In this aspect, the recent study and development of reconfigurable robots are further presented with the analysis and design and with their control and development. The bio-inspired mechanisms and subsequent reconfiguration are explored in the challenging fields of rehabilitation and minimally invasive surgery. Advances in Reconfigurable Mechanisms and ...

A Practical Quantum Mechanics Molecular Mechanics Method for the Dynamical Study of Reactions in Biomolecules.

Science.gov (United States)

Mendieta-Moreno, Jesús I; Marcos-Alcalde, Iñigo; Trabada, Daniel G; Gómez-Puertas, Paulino; Ortega, José; Mendieta, Jesús

2015-01-01

Quantum mechanics/molecular mechanics (QM/MM) methods are excellent tools for the modeling of biomolecular reactions. Recently, we have implemented a new QM/MM method (Fireball/Amber), which combines an efficient density functional theory method (Fireball) and a well-recognized molecular dynamics package (Amber), offering an excellent balance between accuracy and sampling capabilities. Here, we present a detailed explanation of the Fireball method and Fireball/Amber implementation. We also discuss how this tool can be used to analyze reactions in biomolecules using steered molecular dynamics simulations. The potential of this approach is shown by the analysis of a reaction catalyzed by the enzyme triose-phosphate isomerase (TIM). The conformational space and energetic landscape for this reaction are analyzed without a priori assumptions about the protonation states of the different residues during the reaction. The results offer a detailed description of the reaction and reveal some new features of the catalytic mechanism. In particular, we find a new reaction mechanism that is characterized by the intramolecular proton transfer from O1 to O2 and the simultaneous proton transfer from Glu 165 to C2. Copyright © 2015 Elsevier Inc. All rights reserved.

Seismic analysis of two 1050 mm diameter heavy water upgrading towers for 235 MWe Kaiga Atomic Power Plant Site

International Nuclear Information System (INIS)

Soni, R.S.; Kushwaha, H.S.; Mahajan, S.C.; Kakodkar, A.; Narwaria, Suresh; Vardarajan, T.G.; Sadhukhan, H.K.

1992-01-01

This report deals with the analysis carried out for the evaluation of earthquake induced stresses and deflections in two 1050 mm diameter heavy water upgrading towers for Kaiga Atomic Power Plant Site. The analysis of upgrading tower has been carried out for two mutually perpendicular horizontal excitations and one vertical excitation applied simultaneously. The upgrading towers have been analysed using beam model taking into account soil-structure interaction. Response spectrum analysis has been carried out using site spectra for 235 MWe Kaiga reactor site. The seismic analysis has been performed for both the towers with supporting structure along with concrete pedestals and raft foundation. The towers have been checked for its stability due to compressive stresses to avoid buckling so that the nearby safety related structures are not geopardised in the event of safe shutdown earthquake (SSE) loading. (author). 14 refs., 12 figs., 18 tabs

The O2-Evolving Complex of Photosystem II: Recent Insights from Quantum Mechanics/Molecular Mechanics (QM/MM), Extended X-ray Absorption Fine Structure (EXAFS), and Femtosecond X-ray Crystallography Data.

Science.gov (United States)

Askerka, Mikhail; Brudvig, Gary W; Batista, Victor S

2017-01-17

Efficient photoelectrochemical water oxidation may open a way to produce energy from renewable solar power. In biology, generation of fuel due to water oxidation happens efficiently on an immense scale during the light reactions of photosynthesis. To oxidize water, photosynthetic organisms have evolved a highly conserved protein complex, Photosystem II. Within that complex, water oxidation happens at the CaMn 4 O 5 inorganic catalytic cluster, the so-called oxygen-evolving complex (OEC), which cycles through storage "S" states as it accumulates oxidizing equivalents and produces molecular oxygen. In recent years, there has been significant progress in understanding the OEC as it evolves through the catalytic cycle. Studies have combined conventional and femtosecond X-ray crystallography with extended X-ray absorption fine structure (EXAFS) and quantum mechanics/molecular mechanics (QM/MM) methods and have addressed changes in protonation states of μ-oxo bridges and the coordination of substrate water through the analysis of ammonia binding as a chemical analog of water. These advances are thought to be critical to understanding the catalytic cycle since protonation states regulate the relative stability of different redox states and the geometry of the OEC. Therefore, establishing the mechanism for substrate water binding and the nature of protonation/redox state transitions in the OEC is essential for understanding the catalytic cycle of O 2 evolution. The structure of the dark-stable S 1 state has been a target for X-ray crystallography for the past 15 years. However, traditional X-ray crystallography has been hampered by radiation-induced reduction of the OEC. Very recently, a revolutionary X-ray free electron laser (XFEL) technique was applied to PSII to reveal atomic positions at 1.95 Å without radiation damage, which brought us closer than ever to establishing the ultimate structure of the OEC in the S 1 state. However, the atom positions in this crystal

Broadband Mm-Wave OFDM Communications in Doubly Selective Channel: Performance Evaluation Using Measured Mm-Wave Channel

DEFF Research Database (Denmark)

Chen, Xiaoming; Fan, Wei; Pedersen, Gert F.

2018-01-01

In this work, we evaluate the performance of the broadband millimeter-wave (mm-wave) OFDM system in the presence of phase noise (PN) of phase-locked loop based oscillator and delay spread of measured mm-wave channel. It is shown, using Akaike's information criterion, that the channel tap...... coefficients of the broadband mm-wave channel do not follow Gaussian distribution due to the broad bandwidth. It is also shown that, given a cyclic prefix (CP) length for a certain delay spread, an effective PN mitigation scheme enables a PN corrupted OFDM system to function with small subcarrier spacing and...

MM-ISMSA: An Ultrafast and Accurate Scoring Function for Protein-Protein Docking.

Science.gov (United States)

Klett, Javier; Núñez-Salgado, Alfonso; Dos Santos, Helena G; Cortés-Cabrera, Álvaro; Perona, Almudena; Gil-Redondo, Rubén; Abia, David; Gago, Federico; Morreale, Antonio

2012-09-11

An ultrafast and accurate scoring function for protein-protein docking is presented. It includes (1) a molecular mechanics (MM) part based on a 12-6 Lennard-Jones potential; (2) an electrostatic component based on an implicit solvent model (ISM) with individual desolvation penalties for each partner in the protein-protein complex plus a hydrogen bonding term; and (3) a surface area (SA) contribution to account for the loss of water contacts upon protein-protein complex formation. The accuracy and performance of the scoring function, termed MM-ISMSA, have been assessed by (1) comparing the total binding energies, the electrostatic term, and its components (charge-charge and individual desolvation energies), as well as the per residue contributions, to results obtained with well-established methods such as APBSA or MM-PB(GB)SA for a set of 1242 decoy protein-protein complexes and (2) testing its ability to recognize the docking solution closest to the experimental structure as that providing the most favorable total binding energy. For this purpose, a test set consisting of 15 protein-protein complexes with known 3D structure mixed with 10 decoys for each complex was used. The correlation between the values afforded by MM-ISMSA and those from the other methods is quite remarkable (r(2) ∼ 0.9), and only 0.2-5.0 s (depending on the number of residues) are spent on a single calculation including an all vs all pairwise energy decomposition. On the other hand, MM-ISMSA correctly identifies the best docking solution as that closest to the experimental structure in 80% of the cases. Finally, MM-ISMSA can process molecular dynamics trajectories and reports the results as averaged values with their standard deviations. MM-ISMSA has been implemented as a plugin to the widely used molecular graphics program PyMOL, although it can also be executed in command-line mode. MM-ISMSA is distributed free of charge to nonprofit organizations.

A Simulation Technique for Three-Dimensional Mechanical Systems Using Universal Software Systems of Analysis

Directory of Open Access Journals (Sweden)

V. A. Trudonoshin

2015-01-01

Full Text Available The article proposes a technique to develop mathematical models (MM of elements of the three-dimensional (3D mechanical systems for universal simulation software systems that allow us automatically generate the MM of a system based on MM elements and their connections. The technique is based on the MM of 3 D body. Linear and angular velocities are used as the main phase variables (unknown in the MM of the system, linear and angular movements are used as the additional ones, the latter being defined by the normalized quaternions that have computational advantages over turning angles.The paper has considered equations of dynamics, formulas of transition from the global coordinate system to the local one and vice versa. A spherical movable joint is presented as an example of the interaction element between the bodies. The paper shows the MM equivalent circuits of a body and a spherical joint. Such a representation, as the equivalent circuit, automatically enables us to obtain topological equations of the system. Various options to build equations of the joint and advices for their practical use are given.

Forcefields based molecular modeling on the mechanical and physical properties of emeraldine base polyaniline

NARCIS (Netherlands)

Chen, X.; Yuan, C.A.; Wong, K.Y.; Zhang, G.Q.

2010-01-01

Molecular dynamics (MD) and molecular mechanical (MM) analysis are carried out to provide reliable and accurate model for emeraldine base polyaniline. This study validate the forcefields and model with the physical and mechanical properties of the polyaniline. The temperature effects on non-bond

Analysis of kinetic reaction mechanisms

CERN Document Server

Turányi, Tamás

2014-01-01

Chemical processes in many fields of science and technology, including combustion, atmospheric chemistry, environmental modelling, process engineering, and systems biology, can be described by detailed reaction mechanisms consisting of numerous reaction steps. This book describes methods for the analysis of reaction mechanisms that are applicable in all these fields. Topics addressed include: how sensitivity and uncertainty analyses allow the calculation of the overall uncertainty of simulation results and the identification of the most important input parameters, the ways in which mechanisms can be reduced without losing important kinetic and dynamic detail, and the application of reduced models for more accurate engineering optimizations. This monograph is invaluable for researchers and engineers dealing with detailed reaction mechanisms, but is also useful for graduate students of related courses in chemistry, mechanical engineering, energy and environmental science and biology.

Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method.

Science.gov (United States)

König, Gerhard; Mei, Ye; Pickard, Frank C; Simmonett, Andrew C; Miller, Benjamin T; Herbert, John M; Woodcock, H Lee; Brooks, Bernard R; Shao, Yihan

2016-01-12

A recently developed MESS-E-QM/MM method (multiple-environment single-system quantum mechanical molecular/mechanical calculations with a Roothaan-step extrapolation) is applied to the computation of hydration free energies for the blind SAMPL4 test set and for 12 small molecules. First, free energy simulations are performed with a classical molecular mechanics force field using fixed-geometry solute molecules and explicit TIP3P solvent, and then the non-Boltzmann-Bennett method is employed to compute the QM/MM correction (QM/MM-NBB) to the molecular mechanical hydration free energies. For the SAMPL4 set, MESS-E-QM/MM-NBB corrections to the hydration free energy can be obtained 2 or 3 orders of magnitude faster than fully converged QM/MM-NBB corrections, and, on average, the hydration free energies predicted with MESS-E-QM/MM-NBB fall within 0.10-0.20 kcal/mol of full-converged QM/MM-NBB results. Out of five density functionals (BLYP, B3LYP, PBE0, M06-2X, and ωB97X-D), the BLYP functional is found to be most compatible with the TIP3P solvent model and yields the most accurate hydration free energies against experimental values for solute molecules included in this study.

Performance of ultra-small silicon photomultiplier array with active area of 0.12 mm×0.12 mm

Energy Technology Data Exchange (ETDEWEB)

Yue, Wang; Zongde, Chen; Chenhui, Li; Ran, He; Shenyuan, Wang; Baicheng, Li; Ruiheng, Wang; Kun, Liang, E-mail: lk@bnu.edu.cn; Ru, Yang; Dejun, Han

2015-07-01

We report the performance of an ultra-small silicon photomultiplier (SiPM) line array with 7 elements of 0.12×0.12 mm{sup 2} in active area, 0.2 mm in pitch and 120 micro cells in one element. The device features an epitaxial bulk quenching resistor concept, demonstrated high geometrical fill factor of 41% and photon detection efficiency (PDE) of 25.4% in the wavelength region between 430 nm and 480 nm while retaining high micro cell density around 10 000 mm{sup −2} and ~3 ns FWHM of dark pulses width; it also demonstrated dark count rate of less than 28.7 kHz, optical crosstalk of the order of 2% to 4%, and excellent photon number discrimination. A 0.15 mm×1.6 mm×1.6 mm lutetium yttrium oxyorthosilicate (LYSO) crystal, corresponding to the width, length and height respectively, was successfully coupled to the 1×7 SiPM array for possible ultra-highly resolved positron emission tomography (PET) applications. This novel type of device has advantages particularly for small active area since the performances, such as PDE and response speed is one of the best among SiPMs with similarly high density of micro cells. It may pave a way for this type of SiPM as a promising pixel position sensitive device in imaging sensor applications. - Highlights: • The ultra-small SiPM line array with active area of 0.12 mm×0.12 mm was presented. • The ultra-small SiPM employs the bulk silicon structure as quenching resistor. • A considerable dynamic range and PDE over 25.4% @ 430 nm to 480 nm were characterized.

The mm-wave compact component of AGN

Science.gov (United States)

Behar, Ehud; Vogel, Stuart; Baldi, Ranieri D.; Smith, Krista L.; Mushotzky, Richard F.

2018-05-01

mm-wave emission from Active Galactic Nuclei (AGN) may hold the key to understanding the physical origin of their radio cores. The correlation between radio/mm and X-ray luminosity may suggest a similar physical origin of the two sources. Since synchrotron self absorption decreases with frequency, mm-waves probe smaller length scales than cm-waves. We report on 100 GHz (3 mm) observations with CARMA of 26 AGNs selected from the hard X-ray Swift/BAT survey. 20/26 targets were detected at 100 GHz down to the 1 mJy (3σ) sensitivity, which corresponds to optically thick synchrotron source sizes of 10-4 - 10-3 pc. Most sources show a 100 GHz flux excess with respect to the spectral slope extrapolated from low frequencies. This mm spectral component likely originates from smaller scales than the few-GHz emission. The measured mm sources lie roughly around the Lmm (100 GHz) ˜10-4LX (2-10 keV) relation, similar to a few previously published X-ray selected sources, and hinting perhaps at a common coronal origin.

Broadband Mm-Wave OFDM Communications in Doubly Selective Channel: Performance Evaluation Using Measured Mm-Wave Channel

DEFF Research Database (Denmark)

Chen, Xiaoming; Fan, Wei; Pedersen, Gert F.

2018-01-01

coefficients of the broadband mm-wave channel do not follow Gaussian distribution due to the broad bandwidth. It is also shown that, given a cyclic prefix (CP) length for a certain delay spread, an effective PN mitigation scheme enables a PN corrupted OFDM system to function with small subcarrier spacing and......In this work, we evaluate the performance of the broadband millimeter-wave (mm-wave) OFDM system in the presence of phase noise (PN) of phase-locked loop based oscillator and delay spread of measured mm-wave channel. It is shown, using Akaike's information criterion, that the channel tap......, therefore, small CP overhead, with only slight degradation of the error rate performance....

Optimization of an M/M/1/N Feedback Queue with Retention of Reneged Customers

Directory of Open Access Journals (Sweden)

Rakesh Kumar

2014-01-01

Full Text Available Customer impatience has become a threat to the business world. Firms employ various customer retention strategies to retain their impatient (or reneged customers. Customer retention mechanisms may help to retain some or all impatient customers. Further, due to unsatisfactory service, customers may rejoin a queue immediately after departure. Such cases are referred to as feedback customers. Kumar and Sharma take this situation into account and study an M/M/1/N feedback queuing system with retention of reneged customers. They obtain only a steady-state solution for this model. In this paper, we extend the work of Kumar and Sharma by performing an economic analysis of the model. We develop a model for the costs incurred and perform the appropriate optimization. The optimum system capacity and optimum service rate are obtained. (original abstract

A comparative signaling cost analysis of Macro Mobility scheme in NEMO (MM-NEMO) with mobility management protocol

Science.gov (United States)

Islam, Shayla; Abdalla, Aisha H.; Habaebi, Mohamed H.; Latif, Suhaimi A.; Hassan, Wan H.; Hasan, Mohammad K.; Ramli, H. A. M.; Khalifa, Othman O.

2013-12-01

NEMO BSP is an upgraded addition to Mobile IPv6 (MIPv6). As MIPv6 and its enhancements (i.e. HMIPv6) possess some limitations like higher handoff latency, packet loss, NEMO BSP also faces all these shortcomings by inheritance. Network Mobility (NEMO) is involved to handle the movement of Mobile Router (MR) and it's Mobile Network Nodes (MNNs) during handoff. Hence it is essential to upgrade the performance of mobility management protocol to obtain continuous session connectivity with lower delay and packet loss in NEMO environment. The completion of handoff process in NEMO BSP usually takes longer period since MR needs to register its single primary care of address (CoA) with home network that may cause performance degradation of the applications running on Mobile Network Nodes. Moreover, when a change in point of attachment of the mobile network is accompanied by a sudden burst of signaling messages, "Signaling Storm" occurs which eventually results in temporary congestion, packet delays or even packet loss. This effect is particularly significant for wireless environment where a wireless link is not as steady as a wired link since bandwidth is relatively limited in wireless link. Hence, providing continuous Internet connection without any interruption through applying multihoming technique and route optimization mechanism in NEMO are becoming the center of attention to the current researchers. In this paper, we propose a handoff cost model to compare the signaling cost of MM-NEMO with NEMO Basic Support Protocol (NEMO BSP) and HMIPv6.The numerical results shows that the signaling cost for the MM-NEMO scheme is about 69.6 % less than the NEMO-BSP and HMIPv6.

A comparative signaling cost analysis of Macro Mobility scheme in NEMO (MM-NEMO) with mobility management protocol

International Nuclear Information System (INIS)

Islam, Shayla; Abdalla, Aisha H; Habaebi, Mohamed H; Latif, Suhaimi A; Hassan, Wan H; Hasan, Mohammad K; Ramli, H A M; Khalifa, Othman O

2013-01-01

NEMO BSP is an upgraded addition to Mobile IPv6 (MIPv6). As MIPv6 and its enhancements (i.e. HMIPv6) possess some limitations like higher handoff latency, packet loss, NEMO BSP also faces all these shortcomings by inheritance. Network Mobility (NEMO) is involved to handle the movement of Mobile Router (MR) and it's Mobile Network Nodes (MNNs) during handoff. Hence it is essential to upgrade the performance of mobility management protocol to obtain continuous session connectivity with lower delay and packet loss in NEMO environment. The completion of handoff process in NEMO BSP usually takes longer period since MR needs to register its single primary care of address (CoA) with home network that may cause performance degradation of the applications running on Mobile Network Nodes. Moreover, when a change in point of attachment of the mobile network is accompanied by a sudden burst of signaling messages, ''Signaling Storm'' occurs which eventually results in temporary congestion, packet delays or even packet loss. This effect is particularly significant for wireless environment where a wireless link is not as steady as a wired link since bandwidth is relatively limited in wireless link. Hence, providing continuous Internet connection without any interruption through applying multihoming technique and route optimization mechanism in NEMO are becoming the center of attention to the current researchers. In this paper, we propose a handoff cost model to compare the signaling cost of MM-NEMO with NEMO Basic Support Protocol (NEMO BSP) and HMIPv6.The numerical results shows that the signaling cost for the MM-NEMO scheme is about 69.6 % less than the NEMO-BSP and HMIPv6

Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks.

Science.gov (United States)

Shen, Lin; Yang, Weitao

2018-03-13

Direct molecular dynamics (MD) simulation with ab initio quantum mechanical and molecular mechanical (QM/MM) methods is very powerful for studying the mechanism of chemical reactions in a complex environment but also very time-consuming. The computational cost of QM/MM calculations during MD simulations can be reduced significantly using semiempirical QM/MM methods with lower accuracy. To achieve higher accuracy at the ab initio QM/MM level, a correction on the existing semiempirical QM/MM model is an attractive idea. Recently, we reported a neural network (NN) method as QM/MM-NN to predict the potential energy difference between semiempirical and ab initio QM/MM approaches. The high-level results can be obtained using neural network based on semiempirical QM/MM MD simulations, but the lack of direct MD samplings at the ab initio QM/MM level is still a deficiency that limits the applications of QM/MM-NN. In the present paper, we developed a dynamic scheme of QM/MM-NN for direct MD simulations on the NN-predicted potential energy surface to approximate ab initio QM/MM MD. Since some configurations excluded from the database for NN training were encountered during simulations, which may cause some difficulties on MD samplings, an adaptive procedure inspired by the selection scheme reported by Behler [ Behler Int. J. Quantum Chem. 2015 , 115 , 1032 ; Behler Angew. Chem., Int. Ed. 2017 , 56 , 12828 ] was employed with some adaptions to update NN and carry out MD iteratively. We further applied the adaptive QM/MM-NN MD method to the free energy calculation and transition path optimization on chemical reactions in water. The results at the ab initio QM/MM level can be well reproduced using this method after 2-4 iteration cycles. The saving in computational cost is about 2 orders of magnitude. It demonstrates that the QM/MM-NN with direct MD simulations has great potentials not only for the calculation of thermodynamic properties but also for the characterization of

Application of MM wave therapy in radiology

Energy Technology Data Exchange (ETDEWEB)

Avakian, R.S. [Inst. of Radio Physics & Electronics, Ashtarack (Argentina); Gasparyan, L.V. [Republican Medical Centre Armenia, Yerevan (Argentina)

1995-12-31

The authors studied the effects of MM wave electromagnetic radiation influence on patients, affected by X-ray radiation during the reparation works after Chernobyl nuclear power plant exposure. They compared results of treatment of two groups of patients: (1) control group patients received only basis therapy; (2) testing group, 10 patients received basis therapy and MM wave influence. The authors used the wide band noise generator `Artsakh - 2` for local irradiation on the acupuncture points. Their data proved that low intensity MM waves have immunocorrective, antioxidant effects, and MM wave therapy is a perspective method for treatment of patients with radiological pathology.

Survival and photoreactivability of ultraviolet-irradiated cultured fish cells (CAF-MM1)

International Nuclear Information System (INIS)

Mano, Y.; Mitani, H.; Etoh, H.; Egami, N.

1980-01-01

The sensitivity to ultraviolet light (uv) and photoreactivating ability of cultured fish clone cells (CAF-MM1) were investigated. Dose-survival relationship curves were obtained using the colony-forming technique at various postirradiation temperatures (33, 26, and 20 0 C). At 26 0 C the values of D 0 , D/sub q/, and the extrapolation number (n) were 1.74 J/m 2 , 2.62 J/m 2 , and 4.5, respectively; no marked differences in these values were found among different temperatures. Visible light illumination after uv irradiation produced a marked increase in survival. No photoreactivation effects were observed beyond about 30 h. Caffeine increased uv sensitivity of the CAF-MM1 cells, and from the results it is suggested that the cells have some caffeine-sensitive dark repair mechanisms

Development of a micro-mechanical valve in a novel glaucoma implant.

Science.gov (United States)

Siewert, Stefan; Schultze, Christine; Schmidt, Wolfram; Hinze, Ulf; Chichkov, Boris; Wree, Andreas; Sternberg, Katrin; Allemann, Reto; Guthoff, Rudolf; Schmitz, Klaus-Peter

2012-10-01

This paper describes methods for design, manufacturing and characterization of a micro-mechanical valve for a novel glaucoma implant. The implant is designed to drain aqueous humour from the anterior chamber of the eye into the suprachoroidal space in case of an elevated intraocular pressure (IOP). In contrast to any existing glaucoma drainage device (GDD), the valve mechanism is located in the anterior chamber and there, surrounded by aqueous humour, immune to fibrosis induced failure. For the prevention of hypotony the micro-mechanical valve is designed to open if the physiological pressure difference between the anterior chamber and the suprachoroidal space in the range of 0.8 mmHg to 3.7 mmHg is exceeded. In particular the work includes: (i) manufacturing and morphological characterization of polymer tubing, (ii) mechanical material testing as basis for (iii) the design of micro-mechanical valves using finite element analysis (FEA), (iv) manufacturing of microstent prototypes including micro-mechanical valves by femtosecond laser micromachining and (v) the experimental fluid-mechanical characterization of the manufactured microstent prototypes with regard to valve opening pressure. The considered materials polyurethane (PUR) and silicone (SIL) exhibit low elastic modulus and high extensibility. The unique valve design enables a low opening pressure of micro-mechanical valves. An ideal valve design for PUR and SIL with an experimentally determined opening pressure of 2 mmHg and 3.7 mmHg is identified. The presented valve approach is suitable for the inhibition of hypotony as a major limitation of today's GDD and will potentially improve the minimally invasive treatment of glaucoma.

Preparation of sup 125 I-creatine phosphokinase-MM

Energy Technology Data Exchange (ETDEWEB)

Jingxian, Su; Jingmin, Ma [Academia Sinica, Beijing, BJ (China). Inst. of Atomic Energy

1988-09-01

{sup 125}I-creatine phosphokinase-MM ({sup 125}I-CPK-MM) was prepared by {sup 125}I-labelled Bolton-Hunter reagent (HPNS). Iodinating conditions of HPNS and its conjugation to protein were studied. {sup 125}I-CPK-MM with immune activity was obtained and used to establish the {sup 125}I-CPK-MM radioimmunoassay method by the General Hospital of PLA. {sup 125}I-CPK-MM in PBS-G solution containing 0.015 mol/l ethyl mercaptan at 4-10 deg C can be used for one month.

Biological Applications of Hybrid Quantum Mechanics/Molecular Mechanics Calculation

Directory of Open Access Journals (Sweden)

Jiyoung Kang

2012-01-01

Full Text Available Since in most cases biological macromolecular systems including solvent water molecules are remarkably large, the computational costs of performing ab initio calculations for the entire structures are prohibitive. Accordingly, QM calculations that are jointed with MM calculations are crucial to evaluate the long-range electrostatic interactions, which significantly affect the electronic structures of biological macromolecules. A UNIX-shell-based interface program connecting the quantum mechanics (QMs and molecular mechanics (MMs calculation engines, GAMESS and AMBER, was developed in our lab. The system was applied to a metalloenzyme, azurin, and PU.1-DNA complex; thereby, the significance of the environmental effects on the electronic structures of the site of interest was elucidated. Subsequently, hybrid QM/MM molecular dynamics (MD simulation using the calculation system was employed for investigation of mechanisms of hydrolysis (editing reaction in leucyl-tRNA synthetase complexed with the misaminoacylated tRNALeu, and a novel mechanism of the enzymatic reaction was revealed. Thus, our interface program can play a critical role as a powerful tool for state-of-the-art sophisticated hybrid ab initio QM/MM MD simulations of large systems, such as biological macromolecules.

Numerical Analysis and Experimental Study of Hard Roofs in Fully Mechanized Mining Faces under Sleeve Fracturing

Directory of Open Access Journals (Sweden)

Zhitao Zheng

2015-11-01

Full Text Available Sudden falls of large-area hard roofs in a mined area release a large amount of elastic energy, generate dynamic loads, and cause disasters such as impact ground pressure and gas outbursts. To address these problems, in this study, the sleeve fracturing method (SFM was applied to weaken a hard roof. The numerical simulation software FLAC3D was used to develop three models based on an analysis of the SFM working mechanism. These models were applied to an analysis of the fracturing effects of various factors such as the borehole diameter, hole spacing, and sleeve pressure. Finally, the results of a simulation were validated using experiments with similar models. Our research indicated the following: (1 The crack propagation directions in the models were affected by the maximum principal stress and hole spacing. When the borehole diameter was fixed, the fracturing pressure increased with increasing hole spacing. In contrast, when the fracturing pressure was fixed, the fracturing range increased with increasing borehole diameter; (2 The most ideal fracturing effect was found at a fracturing pressure of 17.6 MPa in the model with a borehole diameter of 40 mm and hole spacing of 400 mm. The results showed that it is possible to regulate the falls of hard roofs using the SFM. This research may provide a theoretical basis for controlling hard roofs in mining.

QM/MM study of dislocation—hydrogen/helium interactions in α-Fe

International Nuclear Information System (INIS)

Zhao, Yi; Lu, Gang

2011-01-01

Impurities such as hydrogen (H) and helium (He) interact strongly with dislocations in metals. Using a multiscale quantum-mechanics/molecular-mechanics (QM/MM) approach, we have examined the interactions between the impurities (H and He) with dislocations (edge and screw) in α-Fe. The impurity trapping at the dislocation core is examined by calculating the impurity-dislocation binding energy and the impurity solution energy. We find that in general both H and He prefer the tetrahedral sites at the dislocation core, as well as in the bulk; the exceptions are due to deformed structures at the dislocation cores. Both H and He have a greater solution energy and binding energy to the edge dislocation than to the screw dislocation. The impurity pipe diffusion along the dislocation core is investigated using the QM/MM nudged-elastic-band method. We find that the diffusion barrier along the screw dislocation is lower than the bulk value for both H and He impurities. For the edge dislocation, although H has similar diffusion barriers as in the bulk, He has much higher diffusion energy barriers compared with the bulk. Finally we have examined the impurity effect on the dislocation mobility. We find that both H and He can lower the Peierls energy barrier for the screw dislocation significantly. The H enhanced dislocation mobility is consistent with experimental observations

Comparative analysis of corneal morphological changes after transversal and torsional phacoemulsification through 2.2 mm corneal incision.

Science.gov (United States)

Assaf, Ahmed; Roshdy, Maged Maher

2013-01-01

This paper compares and evaluates the corneal morphological changes occurring after cataract surgery through a 2.2 mm corneal incision. We use two platforms for comparison and evaluation, transversal and torsional phacoemulsification. This study includes 139 consecutive cataractous eyes (nuclear color 2-4, according to the Lens Opacities Classification System III [LOCSIII]) of 82 patients undergoing cataract surgery through a 2.2 mm corneal incision. Two different phacoemulsification platforms were used and assigned randomly: we used the WhiteStar Signature(®) system with the Ellips™ FX transversal continuous ultrasound (US) mode for group I (mean age: 65.33 ± 6.97 years), and we used the Infiniti(®) system with the OZil(®) Intelligent Phaco (IP) torsional US mode for group II (mean age: 64.02 ± 7.55 years). The corneal endothelium and pachymetry were evaluated preoperatively and at 1 month postoperatively. Incision size changes were also evaluated. All surgeries were uneventful. Before intraocular lens implantation, the mean incision size was 2.24 ± 0.06 mm in both groups (P = 0.75). In terms of corneal endothelial cell density, neither preoperative (I vs II: 2304.1 ± 122.5 cell/mm(2) vs 2315.6 ± 83.1 cell/mm(2), P = 0.80) nor postoperative (I vs II: 2264.1 ± 124.3 cell/mm(2) vs 2270.3 ± 89.9 cell/mm(2), P = 0.98) differences between the groups were statistically significant. The mean endothelial cell density loss was 1.7% ± 1.6% and 2.0% ± 1.4% in groups I and II, respectively. Furthermore, no significant differences between groups I and II were found preoperatively (P = 0.40) and postoperatively (P = 0.68) in central pachymetry. With surgery, the mean increase in central pachymetry was 28.1 ± 23.6 μm and 24.0 ± 24.0 μm in groups I and II, respectively (P = 0.1). Ellips™ FX transversal and OZil(®) IP torsional phacoemulsification modes are safe for performing cataract surgery, inducing minimal corneal thickness and endothelial changes.

Calibration of flavour tagging with B+ -> J/psi(mm)K+ and B0 ->J/psi(mm)K* control channels at LHCb

CERN Document Server

Calvi, M; Leroy, O; Musy, M; Poss, S; Vecchi, S

2009-01-01

B+ -> J/psi(mm)K+ and B0 ->J/psi(mm)K* are suitable control channels for the calibration of flavour tagging for CP measurements in Bs ->J/psi(mm) phi and B0 ->J/psi(mm)KS channels; in the first case if opposite side tagging only is considered. In this note we describe the calibration of the probability of mistag performed with B+ ->J/psi(mm)K+ events and the measurement of the mistag performed with B0 ->J/psi(mm)K* events in a fit to flavour oscillation as a function of proper time. Models are developed to extract this information from selected events taking into account different background components. An expected statistical sensitivity on the average opposite side mistag rate sigma(wOS)/ wOS = 0.3 % is obtained for B0 ->J/psi(mm)K* events, in 2 fb-1 of data.

A comparable study of clinical and optical outcomes after 1.8, 2.0 mm microcoaxial and 3.0 mm coaxial cataract surgery.

Science.gov (United States)

Yu, Yi-Bo; Zhu, Ya-Nan; Wang, Wei; Zhang, Yi-Dong; Yu, Yin-Hui; Yao, Ke

2016-01-01

To evaluate the clinical and optical outcomes after clear corneal incision cataract surgery (CICS) with three different incision sizes (1.8, 2.0 and 3.0 mm). Eyes of 150 patients with age-related cataract scheduled for coaxial cataract surgery were randomized to three groups: 1.8, 2.0, or 3.0 mm CICS. Intraoperative data and postoperative outcomes including surgically induced astigmatism (SIA), the corneal incision thickness, wavefront aberrations and modulation transfer function (MTF) of cornea were obtained. There were no significant differences among the three groups in demographic characteristics and intraoperative outcome. The 1.8 and 2.0 mm microincisions showed more satisfactory clinical outcomes than the 3.0 mm incision. The 1.8 mm incision showed significantly less SIA than the 2.0 mm incision until postoperative 1mo (P0.05). Converting from 3.0 mm CICS to 1.8 or 2.0 mm CICS result in better clinical and optical outcomes. However, when incision is 1.8 mm, the benefits from further reduction in size compared with 2.0 mm are limited. The necessity to reduce the incision size is to be deliberated.

The efficacy of short (6 mm) dental implants with a novel thread design.

Science.gov (United States)

Bechara, Soheil; Nimčenko, Tatjana; Kubilius, Ričardas

2017-01-01

To assess efficacy of short (6 mm) implants with a novel macrostructure and thread design placed in a compromised bone situations of edentulous posterior regions of maxilla (3-4 mm of bone height under sinus floor) as compared to results of clinical situations treated with simultaneous maxillary sinus grafting and placement of long (≥10 mm) implants of the same company. Clinical cases of conducted clinical study. Patients with compromised bone height in edentulous posterior regions of maxilla were randomly divided into two groups. Short (6mm length) implant treatment conducted in the test group and simultaneous sinus lift with standard length implant placement treatment in the control group. In general implant stability quotient (ISQ) and marginal bone level (MBL) changes values in both groups were comparable. However, significant negative correlation was found between implant's diameter and MBL changes. Implant's length has little if none impact on initial implant anchorage, especially in greatly compromised residual bone situations. Results have confirmed that implant initial stability mainly depends on implant's macro-design and further its development on implant's micro-design: namely, implant diameter rather than length, tapered shape and improved thread design determines primarily acquired mechanical anchorage, while bioactive surface treatment ensures development of biological stability.

9th IFToMM International Conference on Rotor Dynamics

CERN Document Server

2015-01-01

This book presents the proceedings of the 9th IFToMM International Conference on Rotor Dynamics. This conference is a premier global event that brings together specialists from the university and industry sectors worldwide in order to promote the exchange of knowledge, ideas, and information on the latest developments and applied technologies in the dynamics of rotating machinery. The coverage is wide ranging, including, for example, new ideas and trends in various aspects of bearing technologies, issues in the analysis of blade dynamic behavior,  condition monitoring of different rotating machines, vibration control, electromechanical and fluid-structure interactions in rotating machinery, rotor dynamics of micro, nano, and cryogenic machines, and applications of rotor dynamics in transportation engineering. Since its inception 32 years ago, the IFToMM International Conference on Rotor Dynamics has become an irreplaceable point of reference for those working in the field, and this book reflects the high qua...

Massive MIMO 5G Cellular Networks:mm-Wave vs.μ-Wave Frequencies

Institute of Scientific and Technical Information of China (English)

Stefano Buzzi; Carmen D'Andrea

2017-01-01

Enhanced mobile broadband (eMBB) is one of the key use-cases for the development of the new standard 5G New Radio for the next generation of mobile wireless networks. Large-scale antenna arrays, a.k.a. massive multiple-input multiple-output (MIMO), the usage of carrier frequencies in the range 10-100 GHz, the so-called millimeter wave (mm-Wave) band, and the network densifica-tion with the introduction of small-sized cells are the three technologies that will permit implementing eMBB services and realiz-ing the Gbit/s mobile wireless experience. This paper is focused on the massive MIMO technology. Initially conceived for conven-tional cellular frequencies in the sub-6 GHz range (μ-Wave), the massive MIMO concept has been then progressively extended to the case in which mm-Wave frequencies are used. However, due to different propagation mechanisms in urban scenarios, the re-sulting MIMO channel models at μ-Wave and mm-Wave are radically different. Six key basic differences are pinpointed in this paper, along with the implications that they have on the architecture and algorithms of the communication transceivers and on the attainable performance in terms of reliability and multiplexing capabilities.

QM/MM studies on the excited-state relaxation mechanism of a semisynthetic dTPT3 base.

Science.gov (United States)

Guo, Wei-Wei; Zhang, Teng-Shuo; Fang, Wei-Hai; Cui, Ganglong

2018-02-14

Semisynthetic alphabets can potentially increase the genetic information stored in DNA through the formation of unusual base pairs. Recent experiments have shown that near-visible-light irradiation of the dTPT3 chromophore could lead to the formation of a reactive triplet state and of singlet oxygen in high quantum yields. However, the detailed excited-state relaxation paths that populate the lowest triplet state are unclear. Herein, we have for the first time employed the QM(MS-CASPT2//CASSCF)/MM method to explore the spectroscopic properties and excited-state relaxation mechanism of the aqueous dTPT3 chromophore. On the basis of the results, we have found that (1) the S 2 ( 1 ππ*) state of dTPT3 is the initially populated excited singlet state upon near-visible light irradiation; and (2) there are two efficient relaxation pathways to populate the lowest triplet state, i.e. T 1 ( 3 ππ*). In the first one, the S 2 ( 1 ππ*) system first decays to the S 1 ( 1 nπ*) state near the S 2 /S 1 conical intersection, which is followed by an efficient S 1 → T 1 intersystem crossing process at the S 1 /T 1 crossing point; in the second one, an efficient S 2 → T 2 intersystem crossing takes place first, and then, the T 2 ( 3 nπ*) system hops to the T 1 ( 3 ππ*) state through an internal conversion process at the T 2 /T 1 conical intersection. Moreover, an S 2 /S 1 /T 2 intersection region is found to play a vital role in the excited-state relaxation. These new mechanistic insights help in understanding the photophysics and photochemistry of unusual base pairs.

Fabrication of mm-wave undulator cavities using deep x-ray lithography

International Nuclear Information System (INIS)

Song, J.; Feinerman, A.; Kang, Y.; Kustom, R.; Lai, B.; Nassiri, A.; White, V.; Well, G.M.

1996-01-01

The possibility of fabricating mm-wave radio frequency cavities (100 endash 300 GHz) using deep x-ray lithography (DXRL) is being investigated. The fabrication process includes manufacture of precision x-ray masks, exposure of positive resist by x-ray through the mask, resist development, and electroforming of the final microstructure. Highly precise, two-dimensional features can be machined onto wafers using DXRL. Major challenges are: fabrication of the wafers into three-dimensional rf structures; alignment and overlay accuracy of structures; adhesion of the PMMA on the copper substrate; and selection of a developer to obtain high resolution. Rectangular cavity geometry is best suited to this fabrication technique. A 30- or 84-cell 108-GHz mm-wave structure can serve as an electromagnetic undulator. A mm-wave undulator, which will be discussed later, may have special features compared to the conventional undulator. First harmonic undulator radiation at 5.2 keV would be possible using the Advanced Photon Source (APS) linac system, which provides a low-emittance electron beam by using an rf thermionic gun with an energy as high as 750 MeV. More detailed rf simulation, heat extraction analysis, beam dynamics using a mm-wave structure, and measurements on 10x larger scale models can be found in these proceedings [Y.W. Kang et al., open-quote open-quote Design and Construction of Planar mm-wave Accelerating Cavity Structures close-quote close-quote] copyright 1996 American Institute of Physics

Systematic review and meta-analysis of randomized controlled trials for the management of limited vertical height in the posterior region: short implants (5 to 8 mm) vs longer implants (> 8 mm) in vertically augmented sites.

Science.gov (United States)

Lee, Sung-Ah; Lee, Chun-Teh; Fu, Martin M; Elmisalati, Waiel; Chuang, Sung-Kiang

2014-01-01

The aim of this study was to undertake a systematic review with meta-analysis on randomized controlled trials (RCTs) to compare the rates of survival, success, and complications of short implants to those of longer implants in the posterior regions. Electronic literature searches were conducted through the MEDLINE (PubMed) and EMBASE databases to locate all relevant articles published between January 1, 1990, and April 30, 2013. Eligible studies were selected based on inclusion criteria, and quality assessments were conducted. After data extraction, meta-analyses were performed. In total, 539 dental implants (265 short implants [length 5 to 8 mm] and 274 control implants [length > 8 mm]) from four RCTs were included. The fixed prostheses of multiple short and control implants were all splinted. The mean follow-up period was 2.1 years. The 1-year and 5-year cumulative survival rates (CSR) were 98.7% (95% confidence interval [CI], 97.8% to 99.5%) and 93.6% (95% CI, 89.8% to 97.5%), respectively, for the short implant group and 98.0% (95% CI, 96.9% to 99.1%) and 90.3% (95% CI, 85.2% to 95.4%), respectively, for the control implant group. The CSRs of the two groups did not demonstrate a statistically significant difference. There were also no statistically significant differences in success rates, failure rates, or complications between the two groups. Placement of short dental implants could be a predictable alternative to longer implants to reduce surgical complications and patient morbidity in situations where vertical augmentation procedures are needed. However, only four studies with potential risk of bias were selected in this meta-analysis. Within the limitations of this meta-analysis, these results should be confirmed with robust methodology and RCTs with longer follow-up duration.

QM/MM studies of cisplatin complexes with DNA dimer and octamer

KAUST Repository

Gkionis, Konstantinos

2012-08-01

Hybrid QM/MM calculations on adducts of cisplatin with DNA dimer and octamer are reported. Starting from the crystal structure of a cisplatin-DNA dimer complex and an NMR structure of a cisplatin-DNA octamer complex, several variants of the ONIOM approach are tested, all employing BHandH for the QM part and AMBER for MM. We demonstrate that a generic set of molecular mechanics parameters for description of Pt-coordination can be used within the subtractive ONIOM scheme without loss of accuracy, such that dedicated parameters for new platinum complexes may not be required. Comparison of optimised structures obtained with different strategies indicates that electrostatic embedding is vital for proper description of the complex, while inclusion of water molecules as explicit solvent further improves performance. The resulting DNA structural parameters are in good general agreement with the experimental structure obtained, particularly when the inherent variability in NMR-derived parameters is taken into account. © 2012 Elsevier B.V.

A Busy period analysis for the state dependent M/M/1/K queue

NARCIS (Netherlands)

Al Hanbali, Ahmad; Boxma, Onno

2010-01-01

In this paper, we study the transient behavior of a state dependent M/M/1/K queue during the busy period. We derive in closed-form the joint transform of the length of the busy period, the number of customers served during the busy period, and the number of losses during the busy period. For two

Cryo-optical testing of large aspheric reflectors operating in the sub mm range

Science.gov (United States)

Roose, S.; Houbrechts, Y.; Mazzoli, A.; Ninane, N.; Stockman, Y.; Daddato, R.; Kirschner, V.; Venacio, L.; de Chambure, D.

2006-02-01

The cryo-optical testing of the PLANCK primary reflector (elliptical off-axis CFRP reflector of 1550 mm x 1890 mm) is one of the major issue in the payload development program. It is requested to measure the changes of the Surface Figure Error (SFE) with respect to the best ellipsoid, between 293 K and 50 K, with a 1 μm RMS accuracy. To achieve this, Infra Red interferometry has been used and a dedicated thermo mechanical set-up has been constructed. This paper summarises the test activities, the test methods and results on the PLANCK Primary Reflector - Flight Model (PRFM) achieved in FOCAL 6.5 at Centre Spatial de Liege (CSL). Here, the Wave Front Error (WFE) will be considered, the SFE can be derived from the WFE measurement. After a brief introduction, the first part deals with the general test description. The thermo-elastic deformations will be addressed: the surface deformation in the medium frequency range (spatial wavelength down to 60 mm) and core-cell dimpling.

Isogeometric Analysis and Shape Optimization in Fluid Mechanics

DEFF Research Database (Denmark)

Nielsen, Peter Nørtoft

This thesis brings together the fields of fluid mechanics, as the study of fluids and flows, isogeometric analysis, as a numerical method to solve engineering problems using computers, and shape optimization, as the art of finding "best" shapes of objects based on some notion of goodness. The flow...... approximations, and for shape optimization purposes also due to its tight connection between the analysis and geometry models. The thesis is initiated by short introductions to fluid mechanics, and to the building blocks of isogeometric analysis. As the first contribution of the thesis, a detailed description...... isogeometric analysis may serve as a natural framework for shape optimization within fluid mechanics. We construct an efficient regularization measure for avoiding inappropriate parametrizations during optimization, and various numerical examples of shape optimization for fluids are considered, serving...

Fabrication of mm-wave undulator cavities using deep x-ray lithography

International Nuclear Information System (INIS)

Song, J.J.; Kang, Y.W.; Kustom, R.L.; Lai, B.; Nassiri, A.; Feinerman, A.D.; White, V.; Well, G.M.

1995-01-01

The possibility of fabricating mm-wave radio frequency cavities (100-300 GHz) using deep x-ray lithography (DXRL) is being investigated. The fabrication process includes manufacture of precision x-ray masks, exposure of positive resist by x-ray through the mask, resist development, and electroforming of the final microstructure. Highly precise, two-dimensional features can be machined onto wafers using DXRL. Major challenges are: fabrication of the wafers into three-dimensional rf structures; alignment and overlay accuracy of structures; adhesion of the PMMA on the copper substrate; and selection of a developer to obtain high resolution. Rectangular cavity geometry is best suited to this fabrication technique. A 30- or 84-cell 108-GHz mm-wave structure can serve as an electromagnetic undulator. A mm-wave undulator, which will be discussed later, may have special features compared to the conventional undulator. First harmonic undulator radiation at 5.2 KeV would be possible using the Advanced Photon Source (APS) linac system, which provides a low-emittance electron beam by using an rf thermionic gun with an energy as high as 750-MeV. More detailed rf simulation, heat extraction analysis, beam dynamics using a mm-wave structure, and measurements on lOx larger scale models can be found in these proceedings

Frequency of postnatal hydronephrosis in infants with a renal anterior-posterior pelvic diameter > 4 mm on midtrimester ultrasound.

Science.gov (United States)

Chou, Ching-Yu; Chen, Li-Ching; Cheong, Mei-Leng; Tsai, Ming-Song

2015-10-01

To examine the association of antenatal renal pelvic dilatation observed on midtrimester ultrasound screening with the presence of hydronephrosis in newborn infants. The records of patients who received fetal ultrasound examination at 18-28 weeks' gestation from May 2008 to March 2012 were retrospectively reviewed. A fetal renal pelvic anterior-posterior (AP) diameter > 4 mm was considered abnormal and ≤ 4 mm was considered normal. On postnatal ultrasound, a renal pelvic AP diameter > 3 mm was considered to indicate hydronephrosis and ≤ 3 mm was considered normal. The association of postnatal hydronephrosis with prenatal pelvic AP diameter was determined using binary logistic regression analysis. The study comprised 1310 newborn infants: 684 (52.2%) male and 626 (47.8%) female. Multivariate analysis showed a right or left prenatal AP renal pelvic diameter > 4 mm was associated with a higher risk of postnatal hydronephrosis compared with a right and left prenatal AP renal pelvic diameter ≤ 4 mm. Boys had a higher risk for postnatal hydronephrosis than girls (odds ratio = 2.42, p 4 mm on midtrimester ultrasound is predictive of postnatal hydronephrosis. Copyright © 2015. Published by Elsevier B.V.

Test results of BNL built 40-mm aperture, 17-m-long SSC collider dipole magnets

International Nuclear Information System (INIS)

Kuzminski, J.; Bush, T.; Coombes, R.; Devred, A.; DiMarco, J.; Goodzeit, C.; Puglisi, M.; Radusewicz, P.; Sanger, P.; Schermer, R.; Tompkins, J.C.; Wolf, Z.; Yu, Y.; Zheng, H.; Ogitsu, T.; Anerella, M.; Cottingham, J.; Ganetis, G.; Garber, M.; Gosh, A.; Greene, A.; Gupta, R.; Herrera, J.; Kahn, S.; Kelly, E.; Morgan, G.; Muratore, J.; Prodell, A.; Rehak, M.; Rohrer, E.P.; Sampson, W.; Shutt, R.; Thompson, P.; Wanderer, P.; Willen, E.; Bleadon, M.; Hanft, R.; Kuchnir, M.; Mantsch, P.; Mazur, P.O.; Orris, D.; Peterson, T.; Strait, J.; Royet, J.; Scanlan, R.; Taylor, C.

1991-06-01

Eleven 17 m long, 40 mm aperture SSC R ampersand D superconducting collider dipole magnets, built at BNL, have been extensively tested at BNL and Fermilab during 1990--91. Quench performance of these magnets and details of their mechanical behavior are presented. 7 refs., 5 figs

Relative Free Energies for Hydration of Monovalent Ions from QM and QM/MM Simulations.

Science.gov (United States)

Lev, Bogdan; Roux, Benoît; Noskov, Sergei Yu

2013-09-10

Methods directly evaluating the hydration structure and thermodynamics of physiologically relevant cations (Na(+), K(+), Cl(-), etc.) have wide ranging applications in the fields of inorganic, physical, and biological chemistry. All-atom simulations based on accurate potential energy surfaces appear to offer a viable option for assessing the chemistry of ion solvation. Although MD and free energy simulations of ion solvation with classical force fields have proven their usefulness, a number of challenges still remain. One of them is the difficulty of force field benchmarking and validation against structural and thermodynamic data obtained for a condensed phase. Hybrid quantum mechanical/molecular mechanical (QM/MM) models combined with sampling algorithms have the potential to provide an accurate solvation model and to incorporate the effects from the surrounding, which is often missing in gas-phase ab initio computations. Herein, we report the results from QM/MM free energy simulations of Na(+)/K(+) and Cl(-)/Br(-) hydration where we simultaneously characterized the relative thermodynamics of ion solvation and changes in the solvation structure. The Flexible Inner Region Ensemble Separator (FIRES) method was used to impose a spatial separation between QM region and the outer sphere of solvent molecules treated with the CHARMM27 force field. FEP calculations based on QM/MM simulations utilizing the CHARMM/deMon2k interface were performed with different basis set combinations for K(+)/Na(+) and Cl(-)/Br(-) perturbations to establish the dependence of the computed free energies on the basis set level. The dependence of the computed relative free energies on the size of the QM and MM regions is discussed. The current methodology offers an accurate description of structural and thermodynamic aspects of the hydration of alkali and halide ions in neat solvents and can be used to obtain thermodynamic data on ion solvation in condensed phase along with underlying

Comparative analysis of corneal morphological changes after transversal and torsional phacoemulsification through 2.2 mm corneal incision

Directory of Open Access Journals (Sweden)

Assaf A

2013-01-01

Full Text Available Ahmed Assaf, Maged Maher RoshdyOphthalmology Department, Ain Shams University, Cairo, EgyptPurpose: This paper compares and evaluates the corneal morphological changes occurring after cataract surgery through a 2.2 mm corneal incision. We use two platforms for comparison and evaluation, transversal and torsional phacoemulsification.Patients and methods: This study includes 139 consecutive cataractous eyes (nuclear color 2–4, according to the Lens Opacities Classification System III [LOCSIII] of 82 patients undergoing cataract surgery through a 2.2 mm corneal incision. Two different phacoemulsification platforms were used and assigned randomly: we used the WhiteStar Signature® system with the Ellips™ FX transversal continuous ultrasound (US mode for group I (mean age: 65.33 ± 6.97 years, and we used the Infiniti® system with the OZil® Intelligent Phaco (IP torsional US mode for group II (mean age: 64.02 ± 7.55 years. The corneal endothelium and pachymetry were evaluated preoperatively and at 1 month postoperatively. Incision size changes were also evaluated.Results: All surgeries were uneventful. Before intraocular lens implantation, the mean incision size was 2.24 ± 0.06 mm in both groups (P = 0.75. In terms of corneal endothelial cell density, neither preoperative (I vs II: 2304.1 ± 122.5 cell/mm2 vs 2315.6 ± 83.1 cell/mm2, P = 0.80 nor postoperative (I vs II: 2264.1 ± 124.3 cell/mm2 vs 2270.3 ± 89.9 cell/mm2, P = 0.98 differences between the groups were statistically significant. The mean endothelial cell density loss was 1.7% ± 1.6% and 2.0% ± 1.4% in groups I and II, respectively. Furthermore, no significant differences between groups I and II were found preoperatively (P = 0.40 and postoperatively (P = 0.68 in central pachymetry. With surgery, the mean increase in central pachymetry was 28.1 ± 23.6 µm and 24.0 ± 24.0 µm in groups I and II, respectively (P = 0.1.Conclusion: Ellips™ FX transversal and OZil® IP torsional

A mechanical analysis of woodpecker drumming and its application to shock-absorbing systems

International Nuclear Information System (INIS)

Yoon, Sang-Hee; Park, Sungmin

2011-01-01

A woodpecker is known to drum the hard woody surface of a tree at a rate of 18 to 22 times per second with a deceleration of 1200 g, yet with no sign of blackout or brain damage. As a model in nature, a woodpecker is studied to find clues to develop a shock-absorbing system for micromachined devices. Its advanced shock-absorbing mechanism, which cannot be explained merely by allometric scaling, is analyzed in terms of endoskeletal structures. In this analysis, the head structures (beak, hyoid, spongy bone, and skull bone with cerebrospinal fluid) of the golden-fronted woodpecker, Melanerpes aurifrons, are explored with x-ray computed tomography images, and their shock-absorbing mechanism is analyzed with a mechanical vibration model and an empirical method. Based on these analyses, a new shock-absorbing system is designed to protect commercial micromachined devices from unwanted high-g and high-frequency mechanical excitations. The new shock-absorbing system consists of close-packed microglasses within two metal enclosures and a viscoelastic layer fastened by steel bolts, which are biologically inspired from a spongy bone contained within a skull bone encompassed with the hyoid of a woodpecker. In the experimental characterizations using a 60 mm smoothbore air-gun, this bio-inspired shock-absorbing system shows a failure rate of 0.7% for the commercial micromachined devices at 60 000 g, whereas a conventional hard-resin method yields a failure rate of 26.4%, thus verifying remarkable improvement in the g-force tolerance of the commercial micromachined devices.

Condensed phase QM/MM simulations utilizing the exchange core functions to describe exchange repulsions at the QM boundary region

International Nuclear Information System (INIS)

Umino, Satoru; Takahashi, Hideaki; Morita, Akihiro

2016-01-01

In a recent work, we developed a method [H. Takahashi et al., J. Chem. Phys. 143, 084104 (2015)] referred to as exchange-core function (ECF) approach, to compute exchange repulsion E ex between solute and solvent in the framework of the quantum mechanical (QM)/molecular mechanical (MM) method. The ECF, represented with a Slater function, plays an essential role in determining E ex on the basis of the overlap model. In the work of Takahashi et al. [J. Chem. Phys. 143, 084104 (2015)], it was demonstrated that our approach is successful in computing the hydrogen bond energies of minimal QM/MM systems including a cationic QM solute. We provide in this paper the extension of the ECF approach to the free energy calculation in condensed phase QM/MM systems by combining the ECF and the QM/MM-ER approach [H. Takahashi et al., J. Chem. Phys. 121, 3989 (2004)]. By virtue of the theory of solutions in energy representation, the free energy contribution δμ ex from the exchange repulsion was naturally formulated. We found that the ECF approach in combination with QM/MM-ER gives a substantial improvement on the calculation of the hydration free energy of a hydronium ion. This can be attributed to the fact that the ECF reasonably realizes the contraction of the electron density of the cation due to the deficit of an electron.

Maxillary incisor retraction: evaluation of different mechanisms

Directory of Open Access Journals (Sweden)

Antônio Carlos de Oliveira Ruellas

2013-04-01

Full Text Available OBJECTIVE: To mechanically evaluate different systems used for incisors retraction. METHODS: Three different methods for incisors retraction using 0.019 x 0.025-in stainless steel wire were evaluated. The samples were divided into three groups: Group A (retraction arch with 7-mm high vertical hooks; Group G3 (elastic chain attached to the miniimplant and to the 3-mm stainless steel hook soldered to the retraction arch; Group G6 (elastic chain attached to the mini-implant and to the 6-mm stainless steel hook soldered to the retraction arch. A dental mannequin was used for evaluation in order to simulate the desired movements when the device was exposed to a heat source. The analysis of variance (ANOVA and the Tukey test were used (p < 0.05. RESULTS: The results demonstrated that Groups G3 and G6 exhibited less extrusion and less incisor inclination during the retraction phase (p < 0.05. With regard to incisor extrusion, statistically significant differences were observed between Groups A and G3, and between Groups A and G6 (p < 0.05. Regarding incisor inclination, statistically significant differences were observed between the three systems evaluated (p < 0.05. CONCLUSIONS: Arches with 6-mm vertical hooks allow the force to be applied on the center of resistance of the incisors, thus improving mechanical control when compared with the other two systems.

Exact and Optimal Quantum Mechanics/Molecular Mechanics Boundaries.

Science.gov (United States)

Sun, Qiming; Chan, Garnet Kin-Lic

2014-09-09

Motivated by recent work in density matrix embedding theory, we define exact link orbitals that capture all quantum mechanical (QM) effects across arbitrary quantum mechanics/molecular mechanics (QM/MM) boundaries. Exact link orbitals are rigorously defined from the full QM solution, and their number is equal to the number of orbitals in the primary QM region. Truncating the exact set yields a smaller set of link orbitals optimal with respect to reproducing the primary region density matrix. We use the optimal link orbitals to obtain insight into the limits of QM/MM boundary treatments. We further analyze the popular general hybrid orbital (GHO) QM/MM boundary across a test suite of molecules. We find that GHOs are often good proxies for the most important optimal link orbital, although there is little detailed correlation between the detailed GHO composition and optimal link orbital valence weights. The optimal theory shows that anions and cations cannot be described by a single link orbital. However, expanding to include the second most important optimal link orbital in the boundary recovers an accurate description. The second optimal link orbital takes the chemically intuitive form of a donor or acceptor orbital for charge redistribution, suggesting that optimal link orbitals can be used as interpretative tools for electron transfer. We further find that two optimal link orbitals are also sufficient for boundaries that cut across double bonds. Finally, we suggest how to construct "approximately" optimal link orbitals for practical QM/MM calculations.

Charpy impact test results on five materials and NIST verification specimens using instrumented 2-mm and 8-mm strikers

International Nuclear Information System (INIS)

Nanstad, R.K.; Sokolov, M.A.

1995-01-01

The Heavy-Section Steel Irradiation Program at Oak Ridge National Laboratory is involved in two cooperative projects, with international participants, both of which involve Charpy V-notch impact tests with instrumented strikers of 2mm and 8mm radii. Two heats of A 533 grade B class I pressure vessel steel and a low upper-shelf (LUS) submerged-arc (SA) weld were tested on the same Charpy machine, while one heat of a Russian Cr-Mo-V forging steel and a high upper-shelf (HUS) SA weld were tested on two different machines. The number of replicate tests at any one temperature ranged from 2 to 46 specimens. Prior to testing with each striker, verification specimens at the low, high, and super high energy levels from the National Institute of Standards and Technology (NIST) were tested. In the two series of verification tests, the tests with the 2mm striker met the requirements at the low and high energy levels but not at the super high energy. For one plate, the 2mm striker showed somewhat higher average absorbed energies than those for the 8-mm striker at all three test temperatures. For the second plate and the LUS weld, however, the 2mm striker showed somewhat lower energies at both test temperatures. For the Russian forging steel and the HUS weld, tests were conducted over a range of temperatures with tests at one laboratory using the 8mm striker and tests at a second laboratory using the 2mm striker. Lateral expansion was measured for all specimens and the results are compared with the absorbed energy results. The overall results showed generally good agreement (within one standard deviation) in energy measurements by the two strikers. Load-time traces from the instrumented strikers were also compared and used to estimate shear fracture percentage. Four different formulas from the European Structural Integrity Society draft standard for instrumented Charpy test are compared and a new formula is proposed for estimation of percent shear from the force-time trace

Network level pavement evaluation with 1 mm 3D survey system

Directory of Open Access Journals (Sweden)

Kelvin C.P. Wang

2015-12-01

Full Text Available The latest iteration of PaveVision3D Ultra can obtain true 1 mm resolution 3D data at full-lane coverage in all 3 directions at highway speed up to 60 mph. This paper introduces the PaveVision3D Ultra technology for rapid network level pavement survey on approximately 1280 center miles of Oklahoma interstate highways. With sophisticated automated distress analyzer (ADA software interface, the collected 1 mm 3D data provide Oklahoma Department of Transportation (ODOT with comprehensive solutions for automated evaluation of pavement surface including longitudinal profile for roughness, transverse profile for rutting, predicted hydroplaning speed for safety analysis, and cracking and various surface defects for distresses. The pruned exact linear time (PELT method, an optimal partitioning algorithm, is implemented to identify change points and dynamically determine homogeneous segments so as to assist ODOT effectively using the available 1 mm 3D pavement surface condition data for decision-making. The application of 1 mm 3D laser imaging technology for network survey is unprecedented. This innovative technology allows highway agencies to access its options in using the 1 mm 3D system for its design and management purposes, particularly to meet the data needs for pavement management system (PMS, pavement ME design and highway performance monitoring system (HPMS.

Strain rate effects on the mechanical properties and fracture mode of skeletal muscle

Energy Technology Data Exchange (ETDEWEB)

Shapiro, Michael; Tovar, Nick; Yoo, Daniel [Biomaterials and Biomimetics, New York University College of Dentistry (United States); Sobieraj, Micheal [Orthopedic Surgery, Hospital for Joint Diseases (United States); Gupta, Nikhil [Mechanical and Aerospace Engineering, NYU-Poly (United States); Branski, Ryan C. [Dept of Otolaryngology, New York University School of Medicine (United States); Coelho, Paulo G., E-mail: pc92@nyu.edu [Biomaterials and Biomimetics, New York University College of Dentistry (United States)

2014-06-01

The present study aimed to characterize the mechanical response of beagle sartorius muscle fibers under strain rates that increase logarithmically (0.1 mm/min, 1 mm/min and 10 mm/min), and provide an analysis of the fracture patterns of these tissues via scanning electron microscopy (SEM). Muscle tissue from dogs' sartorius was excised and test specimens were sectioned with a lancet into sections with nominal length, width, and thickness of 7, 2.5 and 0.6 mm, respectively. Trimming of the tissue was done so that the loading would be parallel to the direction of the muscle fiber. Samples were immediately tested following excision and failures were observed under the SEM. No statistically significant difference was observed in strength between the 0.1 mm/min (2.560 ± 0.37 MPa) and the 1 mm/min (2.702 ± 0.55 MPa) groups. However, the 10 mm/min group (1.545 ± 0.50 MPa) had a statistically significant lower strength than both the 1 mm/min group and the 0.1 mm/min group with p < 0.01 in both cases. At the 0.1 mm/min rate the primary fracture mechanism was that of a shear mode failure of the endomysium with a significant relative motion between fibers. At 1 mm/min this continues to be the predominant failure mode. At the 10 mm/min strain rate there is a significant change in the fracture pattern relative to other strain rates, where little to no evidence of endomysial shear failure nor of significant motion between fibers was detected.

Time-dependent reliability sensitivity analysis of motion mechanisms

International Nuclear Information System (INIS)

Wei, Pengfei; Song, Jingwen; Lu, Zhenzhou; Yue, Zhufeng

2016-01-01

Reliability sensitivity analysis aims at identifying the source of structure/mechanism failure, and quantifying the effects of each random source or their distribution parameters on failure probability or reliability. In this paper, the time-dependent parametric reliability sensitivity (PRS) analysis as well as the global reliability sensitivity (GRS) analysis is introduced for the motion mechanisms. The PRS indices are defined as the partial derivatives of the time-dependent reliability w.r.t. the distribution parameters of each random input variable, and they quantify the effect of the small change of each distribution parameter on the time-dependent reliability. The GRS indices are defined for quantifying the individual, interaction and total contributions of the uncertainty in each random input variable to the time-dependent reliability. The envelope function method combined with the first order approximation of the motion error function is introduced for efficiently estimating the time-dependent PRS and GRS indices. Both the time-dependent PRS and GRS analysis techniques can be especially useful for reliability-based design. This significance of the proposed methods as well as the effectiveness of the envelope function method for estimating the time-dependent PRS and GRS indices are demonstrated with a four-bar mechanism and a car rack-and-pinion steering linkage. - Highlights: • Time-dependent parametric reliability sensitivity analysis is presented. • Time-dependent global reliability sensitivity analysis is presented for mechanisms. • The proposed method is especially useful for enhancing the kinematic reliability. • An envelope method is introduced for efficiently implementing the proposed methods. • The proposed method is demonstrated by two real planar mechanisms.

Treating electrostatics with Wolf summation in combined quantum mechanical and molecular mechanical simulations.

Science.gov (United States)

Ojeda-May, Pedro; Pu, Jingzhi

2015-11-07

The Wolf summation approach [D. Wolf et al., J. Chem. Phys. 110, 8254 (1999)], in the damped shifted force (DSF) formalism [C. J. Fennell and J. D. Gezelter, J. Chem. Phys. 124, 234104 (2006)], is extended for treating electrostatics in combined quantum mechanical and molecular mechanical (QM/MM) molecular dynamics simulations. In this development, we split the QM/MM electrostatic potential energy function into the conventional Coulomb r(-1) term and a term that contains the DSF contribution. The former is handled by the standard machinery of cutoff-based QM/MM simulations whereas the latter is incorporated into the QM/MM interaction Hamiltonian as a Fock matrix correction. We tested the resulting QM/MM-DSF method for two solution-phase reactions, i.e., the association of ammonium and chloride ions and a symmetric SN2 reaction in which a methyl group is exchanged between two chloride ions. The performance of the QM/MM-DSF method was assessed by comparing the potential of mean force (PMF) profiles with those from the QM/MM-Ewald and QM/MM-isotropic periodic sum (IPS) methods, both of which include long-range electrostatics explicitly. For ion association, the QM/MM-DSF method successfully eliminates the artificial free energy drift observed in the QM/MM-Cutoff simulations, in a remarkable agreement with the two long-range-containing methods. For the SN2 reaction, the free energy of activation obtained by the QM/MM-DSF method agrees well with both the QM/MM-Ewald and QM/MM-IPS results. The latter, however, requires a greater cutoff distance than QM/MM-DSF for a proper convergence of the PMF. Avoiding time-consuming lattice summation, the QM/MM-DSF method yields a 55% reduction in computational cost compared with the QM/MM-Ewald method. These results suggest that, in addition to QM/MM-IPS, the QM/MM-DSF method may serve as another efficient and accurate alternative to QM/MM-Ewald for treating electrostatics in condensed-phase simulations of chemical reactions.

Test of freonless operation of resistive plate chambers with glass electrodes--1 mm gas gap vs 2 mm gas gap

CERN Document Server

Sakaue, H; Takahashi, T; Teramoto, Y

2002-01-01

Non-freon gas mixtures (Ar/iso-C sub 4 H sub 1 sub 0) were tested as the chamber gas for 1 and 2 mm gas gap Resistive Plate Chambers (RPCs) with float glass as the resistive electrodes, operated in the streamer mode. With the narrower (1 mm) gas gap, streamer charge is reduced (approx 1/3), which reduces the dead time (and dead area), associated with each streamer, improving the detection efficiency. The best performance was obtained for two cases: Ar/iso-C sub 4 H sub 1 sub 0 =50/50 and 60/40. For the 50/50 mixture, a detection efficiency of better than 98% was obtained for the 1 mm gap RPC, while the efficiency was 95% for the 2 mm gap RPC, each operated as a double-gap RPC. The measured time resolution (rms) was 1.45+-0.05 (2.52+-0.09) ns for the 1 (2) mm gap RPC for the 50/50 mixture.

Radiological and micro-computed tomography analysis of the bone at dental implants inserted 2, 3 and 4 mm apart in a minipig model with platform switching incorporated.

Science.gov (United States)

Elian, Nicolas; Bloom, Mitchell; Dard, Michel; Cho, Sang-Choon; Trushkowsky, Richard D; Tarnow, Dennis

2014-02-01

The purpose of this study was to assess the effect of inter-implant distance on interproximal bone utilizing platform switching. Analysis of interproximal bone usually depends on traditional two-dimensional radiographic assessment. Although there has been increased reliability of current techniques, there has been an inability to track bone level changes over time and in three dimensions. Micro-CT has provided three-dimensional imaging that can be used in conjunction with traditional two-dimensional radiographic techniques. This study was performed on 24 female minipigs. Twelve animals received three implants with an inter-implant distance of 3 mm on one side of the mandible and another three implants on the contra-lateral side, where the implants were placed 2 mm apart creating a split mouth design. Twelve other animals received three implants with an inter-implant distance of 3 mm on one side of the mandible and another three implants on the contra-lateral side, where the implants were placed 4 mm apart creating a split mouth design too. The quantitative evaluation was performed comparatively on radiographs taken at t 0 (immediately after implantation) and at t 8 weeks (after termination). The samples were scanned by micro-computed tomography (μCT) to quantify the first bone to implant contact (fBIC) and bone volume/total volume (BV/TV). Mixed model regressions using the nonparametric Brunner-Langer method were used to determine the effect of inter-implant distance on the measured outcomes. The change in bone level was determined using radiography and its mean was 0.05 mm for an inter-implant distance of 3 and 0.00 mm for a 2 mm distance (P = 0.7268). The mean of this outcome was 0.18 mm for the 3 mm and for 4 mm inter-implant distance (P = 0.9500). Micro-computed tomography showed that the fBIC was always located above the reference, 0.27 and 0.20 mm for the comparison of 2-3 mm (P = 0.4622) and 0.49 and 0.34 mm for the inter-implant distance of 3 and 4 mm (P

MM Algorithms for Geometric and Signomial Programming.

Science.gov (United States)

Lange, Kenneth; Zhou, Hua

2014-02-01

This paper derives new algorithms for signomial programming, a generalization of geometric programming. The algorithms are based on a generic principle for optimization called the MM algorithm. In this setting, one can apply the geometric-arithmetic mean inequality and a supporting hyperplane inequality to create a surrogate function with parameters separated. Thus, unconstrained signomial programming reduces to a sequence of one-dimensional minimization problems. Simple examples demonstrate that the MM algorithm derived can converge to a boundary point or to one point of a continuum of minimum points. Conditions under which the minimum point is unique or occurs in the interior of parameter space are proved for geometric programming. Convergence to an interior point occurs at a linear rate. Finally, the MM framework easily accommodates equality and inequality constraints of signomial type. For the most important special case, constrained quadratic programming, the MM algorithm involves very simple updates.

Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations.

Science.gov (United States)

Wu, Jingheng; Shen, Lin; Yang, Weitao

2017-10-28

Ab initio quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulation is a useful tool to calculate thermodynamic properties such as potential of mean force for chemical reactions but intensely time consuming. In this paper, we developed a new method using the internal force correction for low-level semiempirical QM/MM molecular dynamics samplings with a predefined reaction coordinate. As a correction term, the internal force was predicted with a machine learning scheme, which provides a sophisticated force field, and added to the atomic forces on the reaction coordinate related atoms at each integration step. We applied this method to two reactions in aqueous solution and reproduced potentials of mean force at the ab initio QM/MM level. The saving in computational cost is about 2 orders of magnitude. The present work reveals great potentials for machine learning in QM/MM simulations to study complex chemical processes.

Modal Analysis of 27 mm Piezo Electric Plate for Small-Scale Underwater Sonar-Based Navigation

Directory of Open Access Journals (Sweden)

M. O. Afolayan

2013-01-01

Full Text Available This work presents progress towards the development of a small-scale, purely sonar-based navigation device for a robotic fish (~394 mm long. Aperture overloading of small (5 mm diameter ultrasonic transmitters does not allow them to be used effectively inside water. A test on a 27 mm diameter buzzer piezo plate shows promising performance under water at frequencies from 4.5 kHz to 80 kHz. ANSYS-based simulation was therefore used to find modal frequencies at higher frequencies so as to optimize this encouraging result. The simulation process also discovered several antiresonant frequencies such as 38.5 kHz, 54 kHz, and 57.5 kHz. All frequencies above the 8th harmonic (10,589.02 Hz are out of phase with the input load except a resonance frequency of 42.5 kHz and an antiresonance frequency of 56.5 kHz. Also, the first harmonic (1,648.73 Hz is the only frequency that gave a nodal deformation.

Fracture mechanics analysis approach to assess structural integrity of the first confinement boundaries in ITER Generic Upper Port Plug structure

Energy Technology Data Exchange (ETDEWEB)

Guirao, Julio, E-mail: julio@natec-ingenieros.com [Numerical Analysis Technologies S.L. (NATEC), Gijon (Spain); Iglesias, Silvia; Vacas, Christian; Udintsev, Victor [CHD, Diagnostic Division, ITER Organization, Route de Vinon-sur-Verdon, CS 90 046, 13067 St. Paul Lez Durance Cedex (France); Pak, Sunil [Diagnostic and Control Team, National Fusion Research Institute, Daejeon (Korea, Republic of); Maquet, Philippe [CHD, Diagnostic Division, ITER Organization, Route de Vinon-sur-Verdon, CS 90 046, 13067 St. Paul Lez Durance Cedex (France); Rodriguez, Eduardo; Roces, Jorge [Department of Construction and Manufacturing Engineering, University of Oviedo, Gijon (Spain)

2015-10-15

Highlights: • A parametric submodel of the spot under study is developed. • The associated macro has the capability to successively re-build the submodel implementing the crack with the geometry of the updated crack front as a function of the predicted increments of length in the apexes of the crack from the calculated stress intensity factor at the crack front. • The analysis incorporates the crack behavior model to predict the evolution of the postulated defect under the application of the different transients. • The analysis is based on the Elasto-Plastic Fracture Mechanics (EPFM) theory to account for the ductility of the materials (316LN type stainless steel). - Abstract: This paper demonstrates structural integrity of the first confinement boundary in Generic Upper Port Plug structures against cracking during service. This constitutes part of the justification to demonstrate that the non-aggression to the confinement barrier requirement may be compatible with the absent of a specific in-service inspections (ISI) program in the trapezoidal section. Since the component will be subjected to 100% volumetric inspections it can be assumed that no defects below the threshold of applied Nondestructive Evaluation techniques will be present before its commissioning. Cracks during service would be associated to defects under Code acceptance limit. This limit can be reasonably taken as 2 mm. Using elastic–plastic fracture mechanics an initial defect is postulated at the worst location in terms of probability and impact on the confinement boundary. Its evolution is simulated through finite element analysis and final dimension at the end of service is estimated. Applying the procedures in RCC-MR 2007 (App-16) the stability of the crack is assessed. As relative high safety margin was achieved, a complementary assessment postulating an initial defect of 6 mm was also conducted. New margin calculated provides a more robust design.

Non-pupillary block angle-closure mechanisms: a comprehensive analysis of their prevalence and treatment outcomes

Directory of Open Access Journals (Sweden)

Daniela L. M. Junqueira

2014-12-01

Full Text Available Purpose: To assess the prevalence and treatment outcomes of angle-closure mechanisms other than pupillary block in a population of Brazilian patients. Methods: A retrospective chart review was conducted to evaluate patients who had undergone laser peripheral iridotomy (LPI due to occludable angles at a single institution between July 2009 and April 2012. An occludable angle was defined as an eye in which the posterior trabecular meshwork was not visible for ≥180° on dark-room gonioscopy. Key exclusion criteria were any form of secondary glaucoma and the presence of >90° of peripheral anterior synechiae. Collected data were age, race, gender, angle-closure mechanism (based on indentation goniocopy and ultrasound biomicroscopy, intraocular pressure (IOP, number of antiglaucoma medications and subsequent management during follow-up. If both eyes were eligible, the right eye was arbitrarily selected for analysis. Results: A total of 196 eyes of 196 consecutive patients (mean age 58.3 ± 11.6 years who underwent LPI were included. In most of the patients [86% (169 patients; 133 women and 36 men], LPI sucessfully opened the angle. Mean IOP was reduced from 18.3 ± 6.4 mmHg to 15.4 ± 4.5 mmHg after LPI (p<0.01. Among the 27 patients with persistent occludable angles, the most common underlying mechanisms were plateau iris (56% and lens-induced component (34%. Most of these patients (85% were treated with argon laser peripheral iridoplasty (ALPI; approximately 90% showed non-occludable angles following the laser procedure (mean IOP reduction of 18.9%, with no significant differences between patients with plateau iris and lens-induced components (p=0.34; mean follow-up of 11.4 ± 3.6 months. Conclusion: Our findings suggest that, in this population of Brazilian patients, several eyes with angle closure were not completely treated with LPI. In the present large case series involving middle-age patients, plateau iris was the leading cause of

Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms

Directory of Open Access Journals (Sweden)

Xin-Ping Wu

2018-05-01

Full Text Available Combined quantum mechanical and molecular mechanical (QM/MM methods are the most powerful available methods for high-level treatments of subsystems of very large systems. The treatment of the QM−MM boundary strongly affects the accuracy of QM/MM calculations. For QM/MM calculations having covalent bonds cut by the QM−MM boundary, it has been proposed previously to use a scheme with system-specific tuned fluorine link atoms. Here, we propose a broadly parametrized scheme where the parameters of the tuned F link atoms depend only on the type of bond being cut. In the proposed new scheme, the F link atom is tuned for systems with a certain type of cut bond at the QM−MM boundary instead of for a specific target system, and the resulting link atoms are call bond-tuned link atoms. In principle, the bond-tuned link atoms can be as convenient as the popular H link atoms, and they are especially well adapted for high-throughput and accurate QM/MM calculations. Here, we present the parameters for several kinds of cut bonds along with a set of validation calculations that confirm that the proposed bond-tuned link-atom scheme can be as accurate as the system-specific tuned F link-atom scheme.

Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms.

Science.gov (United States)

Wu, Xin-Ping; Gagliardi, Laura; Truhlar, Donald G

2018-05-30

Combined quantum mechanical and molecular mechanical (QM/MM) methods are the most powerful available methods for high-level treatments of subsystems of very large systems. The treatment of the QM-MM boundary strongly affects the accuracy of QM/MM calculations. For QM/MM calculations having covalent bonds cut by the QM-MM boundary, it has been proposed previously to use a scheme with system-specific tuned fluorine link atoms. Here, we propose a broadly parametrized scheme where the parameters of the tuned F link atoms depend only on the type of bond being cut. In the proposed new scheme, the F link atom is tuned for systems with a certain type of cut bond at the QM-MM boundary instead of for a specific target system, and the resulting link atoms are call bond-tuned link atoms. In principle, the bond-tuned link atoms can be as convenient as the popular H link atoms, and they are especially well adapted for high-throughput and accurate QM/MM calculations. Here, we present the parameters for several kinds of cut bonds along with a set of validation calculations that confirm that the proposed bond-tuned link-atom scheme can be as accurate as the system-specific tuned F link-atom scheme.

Performance of Non-Orthogonal Multiple Access (NOMA) in mmWave wireless communications for 5G networks

DEFF Research Database (Denmark)

Marcano, Andrea; Christiansen, Henrik Lehrmann

2017-01-01

Among the key technologies that have been identified as capacity boosters for fifth generation - 5G - mobile networks, are millimeter wave (mmWave) transmissions and non-orthogonal multiple access (NOMA). The large amount of spectrum available at mmWave frequencies combined with a more effective...... use of available resources, helps improving the overall capacity. NOMA, unlike orthogonal multiple access (OMA) methods, allows sharing the same frequency resources at the same time, by implementing adaptive power allocation. In this paper we present a performance analysis of NOMA in mmWave cells...

Condensed phase QM/MM simulations utilizing the exchange core functions to describe exchange repulsions at the QM boundary region

Energy Technology Data Exchange (ETDEWEB)

Umino, Satoru; Takahashi, Hideaki, E-mail: hideaki@m.tohoku.ac.jp; Morita, Akihiro [Department of Chemistry, Graduate School of Science, Tohoku University, Sendai, Miyagi 980-8578 (Japan)

2016-08-28

In a recent work, we developed a method [H. Takahashi et al., J. Chem. Phys. 143, 084104 (2015)] referred to as exchange-core function (ECF) approach, to compute exchange repulsion E{sub ex} between solute and solvent in the framework of the quantum mechanical (QM)/molecular mechanical (MM) method. The ECF, represented with a Slater function, plays an essential role in determining E{sub ex} on the basis of the overlap model. In the work of Takahashi et al. [J. Chem. Phys. 143, 084104 (2015)], it was demonstrated that our approach is successful in computing the hydrogen bond energies of minimal QM/MM systems including a cationic QM solute. We provide in this paper the extension of the ECF approach to the free energy calculation in condensed phase QM/MM systems by combining the ECF and the QM/MM-ER approach [H. Takahashi et al., J. Chem. Phys. 121, 3989 (2004)]. By virtue of the theory of solutions in energy representation, the free energy contribution δμ{sub ex} from the exchange repulsion was naturally formulated. We found that the ECF approach in combination with QM/MM-ER gives a substantial improvement on the calculation of the hydration free energy of a hydronium ion. This can be attributed to the fact that the ECF reasonably realizes the contraction of the electron density of the cation due to the deficit of an electron.

A quantum-mechanics molecular-mechanics scheme for extended systems

International Nuclear Information System (INIS)

Hunt, Diego; Scherlis, Damián A; Sanchez, Veronica M

2016-01-01

We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car–Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In this implementation the MM atoms are considered as additional QM ions having fractional charges of either sign, which provides conceptual and computational simplicity by exploiting the machinery already existing in planewave codes to deal with electrostatics in periodic boundary conditions. With this strategy, both the QM and MM regions are contained in the same supercell, which determines the periodicity for the whole system. Thus, while this method is not meant to compete with non-periodic QM-MM schemes able to handle extremely large but finite MM regions, it is shown that for periodic systems of a few hundred atoms, our approach provides substantial savings in computational times by treating classically a fraction of the particles. The performance and accuracy of the method is assessed through the study of energetic, structural, and dynamical aspects of the water dimer and of the aqueous bulk phase. Finally, the QM-MM scheme is applied to the computation of the vibrational spectra of water layers adsorbed at the TiO 2 anatase (1 0 1) solid–liquid interface. This investigation suggests that the inclusion of a second monolayer of H 2 O molecules is sufficient to induce on the first adsorbed layer, a vibrational dynamics similar to that taking place in the presence of an aqueous environment. The present QM-MM scheme appears as a very interesting tool to efficiently perform molecular dynamics simulations of complex condensed matter systems, from solutions to nanoconfined fluids to different kind of interfaces. (paper)

A quantum-mechanics molecular-mechanics scheme for extended systems.

Science.gov (United States)

Hunt, Diego; Sanchez, Veronica M; Scherlis, Damián A

2016-08-24

We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In this implementation the MM atoms are considered as additional QM ions having fractional charges of either sign, which provides conceptual and computational simplicity by exploiting the machinery already existing in planewave codes to deal with electrostatics in periodic boundary conditions. With this strategy, both the QM and MM regions are contained in the same supercell, which determines the periodicity for the whole system. Thus, while this method is not meant to compete with non-periodic QM-MM schemes able to handle extremely large but finite MM regions, it is shown that for periodic systems of a few hundred atoms, our approach provides substantial savings in computational times by treating classically a fraction of the particles. The performance and accuracy of the method is assessed through the study of energetic, structural, and dynamical aspects of the water dimer and of the aqueous bulk phase. Finally, the QM-MM scheme is applied to the computation of the vibrational spectra of water layers adsorbed at the TiO2 anatase (1 0 1) solid-liquid interface. This investigation suggests that the inclusion of a second monolayer of H2O molecules is sufficient to induce on the first adsorbed layer, a vibrational dynamics similar to that taking place in the presence of an aqueous environment. The present QM-MM scheme appears as a very interesting tool to efficiently perform molecular dynamics simulations of complex condensed matter systems, from solutions to nanoconfined fluids to different kind of interfaces.

Experimental Approach for the Uncertainty Assessment of 3D Complex Geometry Dimensional Measurements Using Computed Tomography at the mm and Sub-mm Scales.

Science.gov (United States)

Jiménez, Roberto; Torralba, Marta; Yagüe-Fabra, José A; Ontiveros, Sinué; Tosello, Guido

2017-05-16

validation workpiece are, respectively, 0.27 (VDI) and 0.35 (MPE), by assuring tolerances in the range of ± 20-30 µm. For the dental file, the E N < 1 value analysis is favorable in the majority of the cases (70.4%) and 2U/T is equal to 0.31 for sub-mm measurands (L < 1 mm and tolerance intervals of ± 40-80 µm).

Cation solvation with quantum chemical effects modeled by a size-consistent multi-partitioning quantum mechanics/molecular mechanics method.

Science.gov (United States)

Watanabe, Hiroshi C; Kubillus, Maximilian; Kubař, Tomáš; Stach, Robert; Mizaikoff, Boris; Ishikita, Hiroshi

2017-07-21

In the condensed phase, quantum chemical properties such as many-body effects and intermolecular charge fluctuations are critical determinants of the solvation structure and dynamics. Thus, a quantum mechanical (QM) molecular description is required for both solute and solvent to incorporate these properties. However, it is challenging to conduct molecular dynamics (MD) simulations for condensed systems of sufficient scale when adapting QM potentials. To overcome this problem, we recently developed the size-consistent multi-partitioning (SCMP) quantum mechanics/molecular mechanics (QM/MM) method and realized stable and accurate MD simulations, using the QM potential to a benchmark system. In the present study, as the first application of the SCMP method, we have investigated the structures and dynamics of Na + , K + , and Ca 2+ solutions based on nanosecond-scale sampling, a sampling 100-times longer than that of conventional QM-based samplings. Furthermore, we have evaluated two dynamic properties, the diffusion coefficient and difference spectra, with high statistical certainty. Furthermore the calculation of these properties has not previously been possible within the conventional QM/MM framework. Based on our analysis, we have quantitatively evaluated the quantum chemical solvation effects, which show distinct differences between the cations.

The LLAMA 12 m mm/sub-mm radiotelescope in the Andes

Science.gov (United States)

Lepine, Jacques; Edemundo Arnal, Marcelo; de Graauw, Thijs; Abraham, Zulema; Gimenez de Castro, Guillermo; de Gouveia Dal Pino, Elisabete; Morras, Ricardo; Larrarte, Juan; Viramontes, José; Finger, Ricardo; Kooi, Jacob; Reeves, Rodrigo; Beaklini, Pedro

2015-08-01

LLAMA (Large Latin American Millimetric Array) is a joint Argentinean-Brazilian project of a 12m mm/sub-mm radio telescope similar to the APEX antenna, to be installed at a site at 4800 m altitude near San Antonio de Los Cobres in the Salta Province in Argentine, at 150 km from ALMA. The scientific cases for single dish and VLBI observations include black holes and accretion disks, the molecular evolution of interstellar clouds, the structure of the Galaxy, the formation of galaxies, and much more. The antenna was ordered to the company Vertex Antennentechnik in June 2014, and the construction is progressing quickly; it will be installed at the site in 2016. The radio telescope will be equipped with up to six receivers covering bands similar to those of ALMA. Cryostats with room for 3 cartridges, constructed by NAOJ (Tokyo,Japan), will be installed in each of the two Nasmyth cabins. Among the first receivers we will have an ALMA band 9 provided by NOVA (Groningen, Holland) and a band 5 from the Chalmers University (Sweden). Other receivers are still being discussed at the time of submission of this abstract,At high frequencies, VLBI observations at high frequencies could be made with ALMA, APEX and ASTE, and Northern radiotelescopes. In this way, LLAMA will be a seed for a Latin-American VLBI network.

A QM/MM study of the reaction mechanism of (R)-hydroxynitrile lyases from Arabidopsis thaliana (AtHNL).

Science.gov (United States)

Zhu, Wenyou; Liu, Yongjun; Zhang, Rui

2015-01-01

Hydroxynitrile lyases (HNLs) catalyze the conversion of chiral cyanohydrins to hydrocyanic acid (HCN) and aldehyde or ketone. Hydroxynitrile lyase from Arabidopsis thaliana (AtHNL) is the first R-selective HNL enzyme containing an α/β-hydrolases fold. In this article, the catalytic mechanism of AtHNL was theoretically studied by using QM/MM approach based on the recently obtained crystal structure in 2012. Two computational models were constructed, and two possible reaction pathways were considered. In Path A, the calculation results indicate that the proton transfer from the hydroxyl group of cyanohydrin occurs firstly, and then the cleavage of C1-C2 bond and the rotation of the generated cyanide ion (CN(-)) follow, afterwards, CN(-) abstracts a proton from His236 via Ser81. The C1-C2 bond cleavage and the protonation of CN(-) correspond to comparable free energy barriers (12.1 vs. 12.2 kcal mol(-1)), suggesting that both of the two processes contribute a lot to rate-limiting. In Path B, the deprotonation of the hydroxyl group of cyanohydrin and the cleavage of C1-C2 bond take place in a concerted manner, which corresponds to the highest free energy barrier of 13.2 kcal mol(-1). The free energy barriers of Path A and B are very similar and basically agree well with the experimental value of HbHNL, a similar enzyme of AtHNL. Therefore, both of the two pathways are possible. In the reaction, the catalytic triad (His236, Ser81, and Asp208) acts as the general acid/base, and the generated CN(-) is stabilized by the hydroxyl group of Ser81 and the main-chain NH-groups of Ala13 and Phe82. © 2014 Wiley Periodicals, Inc.

Mechanical tolerance stackup and analysis

CERN Document Server

Fischer, Bryan R

2011-01-01

Use Tolerance Analysis Techniques to Avoid Design, Quality, and Manufacturing Problems Before They Happen Often overlooked and misunderstood, tolerance analysis is a critical part of improving products and their design processes. Because all manufactured products are subject to variation, it is crucial that designers predict and understand how these changes can affect form, fit, and function of parts and assemblies--and then communicate their findings effectively. Written by one of the developers of ASME Y14.5 and other geometric dimension and tolerancing (GD&T) standards, Mechanical Tolerance

A Piezoelectric Micromotor with a Stator of φ=1.6 mm and l=4 mm Using Bulk PZT

Science.gov (United States)

Cagatay, Serra; Koc, Burhanettin; Moses, Paul; Uchino, Kenji

2004-04-01

The smallest discrete piezoelectric ultrasonic motor using bulk ceramics was developed. We are proposing basically a two-part motor: stator and rotor. The stator of the present motor consists of a hollow metal brass tube with outer diameter of 1.6 mm, inner diameter of 0.8 mm and length of only 4 mm with 2 PZT plates bonded onto it. Owing to the asymmetrical stator surface, two degenerated orthogonal bending modes were slightly split, resulting in a wobbling motion. Thus, the motor can be driven by a single driving source. The rotor is a spring, which is basically different from previous designs, pressed at both ends to the stator by a pair of ferrules. Consequently, the length of the whole motor assembly was reduced significantly; a final motor length of only 5 mm was obtained. The working frequency under zero load was approximately 227-233 kHz. Although the size is small, relatively high power was obtained under an optimized load condition: torque of 0.06 mNm, maximum power of 3.2 mW with a speed of 118 rad/s, and maximum efficiency of 11% under 48 Vrms at 221 kHz.

Analysis of Links Positions in Landing Gear Mechanism

Science.gov (United States)

Brewczyński, D.; Tora, G.

2014-08-01

This article contains a kinematic analysis of an aircraft chassis mechanism in a range of positions. The mechanism of the chassis is made up of several smaller subsystems with different functions. The first mechanism is used to eject the chassis before landing (touchdown) and fold it to hatchway after the lift off. The second mechanism is designed to perform rotation of the crossover with the wheel, in order to adjust the position of the wheel to fit it in the limited space in the hold. The third mechanism allows movement of the chassis resulting from the change in length of the damper. To determine the position of the following links of the mechanism calculus of vectors was applied in which unit vectors were used to represent the angular position of the links. The aim of the analysis is to determine the angle of convergence and the angle of heel wheels as a function of the variable length of hydraulic cylinder, length of the shock absorber, length of the regulations rods

Dynamic mechanical analysis of carbon nanotube-reinforced nanocomposites.

Science.gov (United States)

Her, Shiuh-Chuan; Lin, Kuan-Yu

2017-06-16

To predict the mechanical properties of multiwalled carbon nanotube (MWCNT)-reinforced polymers, it is necessary to understand the role of the nanotube-polymer interface with regard to load transfer and the formation of the interphase region. The main objective of this study was to explore and attempt to clarify the reinforcement mechanisms of MWCNTs in epoxy matrix. Nanocomposites were fabricated by adding different amounts of MWCNTs to epoxy resin. Tensile test and dynamic mechanical analysis (DMA) were conducted to investigate the effect of MWCNT contents on the mechanical properties and thermal stability of nanocomposites. Compared with the neat epoxy, nanocomposite reinforced with 1 wt% of MWCNTs exhibited an increase of 152% and 54% in Young's modulus and tensile strength, respectively. Dynamic mechanical analysis demonstrates that both the storage modulus and glass transition temperature tend to increase with the addition of MWCNTs. Scanning electron microscopy (SEM) observations reveal that uniform dispersion and strong interfacial adhesion between the MWCNTs and epoxy are achieved, resulting in the improvement of mechanical properties and thermal stability as compared with neat epoxy.

Advances in Mechanisms Design : Proceedings of TMM 2012

CERN Document Server

Bílek, Martin; Hejnova, Monika; Zabka, Petr; Advances in Mechanisms Design

2012-01-01

The International Conference on the Theory of Machines and Mechanisms is organized every four years, under the auspices of the International Federation for the Promotion of Mechanism and Machine Science (IFToMM) and the Czech Society for Mechanics. This eleventh edition of the conference took place at the Technical University of Liberec, Czech Republic, 4-6 September 2012. This volume offers an international selection of the most important new results and developments, in 73 papers, grouped in seven different parts, representing a well-balanced overview, and spanning the general theory of machines and mechanisms, through analysis and synthesis of planar and spatial mechanisms, dynamics of machines and mechanisms, linkages and cams, computational mechanics, rotor dynamics, biomechanics, mechatronics, vibration and noise in machines, optimization of mechanisms and machines, control and monitoring systems of machines, accuracy and reliability of machines and mechanisms, robots and manipulators to the mechanisms ...

Technical accuracy of a neuronavigation system measured with a high-precision mechanical micromanipulator.

Science.gov (United States)

Kaus, M; Steinmeier, R; Sporer, T; Ganslandt, O; Fahlbusch, R

1997-12-01

This study was designed to determine and evaluate the different system-inherent sources of erroneous target localization of a light-emitting diode (LED)-based neuronavigation system (StealthStation, Stealth Technologies, Boulder, CO). The localization accuracy was estimated by applying a high-precision mechanical micromanipulator to move and exactly locate (+/- 0.1 micron) the pointer at multiple positions in the physical three-dimensional space. The localization error was evaluated by calculating the spatial distance between the (known) LED positions and the LED coordinates measured by the neuronavigator. The results are based on a study of approximately 280,000 independent coordinate measurements. The maximum localization error detected was 0.55 +/- 0.29 mm, with the z direction (distance to the camera array) being the most erroneous coordinate. Minimum localization error was found at a distance of 1400 mm from the central camera (optimal measurement position). Additional error due to 1) mechanical vibrations of the camera tripod (+/- 0.15 mm) and the reference frame (+/- 0.08 mm) and 2) extrapolation of the pointer tip position from the LED coordinates of at least +/- 0.12 mm were detected, leading to a total technical error of 0.55 +/- 0.64 mm. Based on this technical accuracy analysis, a set of handling recommendations is proposed, leading to an improved localization accuracy. The localization error could be reduced by 0.3 +/- 0.15 mm by correct camera positioning (1400 mm distance) plus 0.15 mm by vibration-eliminating fixation of the camera. Correct handling of the probe during the operation may improve the accuracy by up to 0.1 mm.

Quantum Mechanics/Molecular Mechanics Modeling of Enzymatic Processes: Caveats and Breakthroughs.

Science.gov (United States)

Quesne, Matthew G; Borowski, Tomasz; de Visser, Sam P

2016-02-18

Nature has developed large groups of enzymatic catalysts with the aim to transfer substrates into useful products, which enables biosystems to perform all their natural functions. As such, all biochemical processes in our body (we drink, we eat, we breath, we sleep, etc.) are governed by enzymes. One of the problems associated with research on biocatalysts is that they react so fast that details of their reaction mechanisms cannot be obtained with experimental work. In recent years, major advances in computational hardware and software have been made and now large (bio)chemical systems can be studied using accurate computational techniques. One such technique is the quantum mechanics/molecular mechanics (QM/MM) technique, which has gained major momentum in recent years. Unfortunately, it is not a black-box method that is easily applied, but requires careful set-up procedures. In this work we give an overview on the technical difficulties and caveats of QM/MM and discuss work-protocols developed in our groups for running successful QM/MM calculations. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Development of high-resolution gamma detector using sub-mm GAGG crystals coupled to TSV-MPPC array

International Nuclear Information System (INIS)

Lipovec, A.; Shimazoe, K.; Takahashi, H.

2016-01-01

In this study a high-resolution gamma detector based on an array of sub-millimeter Ce:GAGG (Cerium doped Gd 3 Al 2 Ga 3 O 12 ) crystals read out by an array of surface-mount type of TSV-MPPC was developed. MPPC sensor from Hamamatsu which has a 26 by 26 mm 2 detector area with 64 channels was used. One channel has a 3 by 3 mm 2 photosensitive area with 50 μ m pitch micro cells. MPPC sensor provides 576 mm 2 sensing area and was used to decode 48 by 48 array with 0.4 by 0.4 by 20 mm 3 Ce:GAGG crystals of 500 μ m pitch. The base of the detector with the crystal module was mounted to a read out board which consists of charge division circuit, thus allowing for a read out of four channels to identify the position of the incident event on the board. The read out signals were amplified using charge sensitive amplifiers. The four amplified signals were digitized and analyzed to produce a position sensitive event. For the performance analysis a 137 Cs source was used. The produced events were used for flood histogram and energy analysis. The effects of the glass thickness between the Ce:GAGG and MPPC were analyzed using the experimental flood diagrams and Geant4 simulations. The glass between the scintillator and the detector allows the spread of the light over different channels and is necessary if the channel's sensitive area is bigger than the scintillator's area. The initial results demonstrate that this detector module is promising and could be used for applications requiring compact and high-resolution detectors. Experimental results show that the detectors precision increases using glass guide thickness of 1.35 mm and 1.85 mm; however the precision using 2.5 mm are practically the same as if using 0.8 mm or 1.0 mm glass guide thicknesses. In addition, simulations using Geant4 indicate that the light becomes scarcer if thicker glass is used, thus reducing the ability to indicate which crystal was targeted. When 2.5 mm glass thickness is used, the scarce

Meta-analysis of Optimal Management of Lower Pole Stone of 10 - 20 mm: Flexible Ureteroscopy (FURS) versus Extracorporeal Shock Wave Lithotripsy (ESWL) versus Percutaneus Nephrolithotomy (PCNL).

Science.gov (United States)

Yuri, Prahara; Hariwibowo, Rinto; Soeroharjo, Indrawarman; Danarto, Raden; Hendri, Ahmad Z; Brodjonegoro, Sakti R; Rasyid, Nur; Birowo, Ponco; Widyahening, Indah S

2018-01-01

the optimal management of lower calyceal stones is still controversial, because no single method is suitable for the removal of all lower calyceal stones. Minimally invasive procedures such as extracorporeal shock wave lithotripsy (ESWL), percutaneous nephrolithotomy (PCNL) and flexible ureteroscopy (fURS) are the therapeutic methods for lower calyceal stones. The aim of this study was to identify the optimal management of 10-20 mm lower pole stones. a meta-analysis of cohort studies published before July 2016 was performed from Medline and Cochrane databases. Management of 10-20 mm lower pole stone treated by fURS, ESWL and PCNL with follow-up of residual stones in 1-3 months after procedure were include and urinary stone in other location and size were excluded. A fixed-effects model with Mantzel-Haenzel method was used to calculate the pooled Risk Ratio (RRs) and 95% Confidence Interval (CIs). We assessed the heterogeneity by calculating the I2 statistic. All analyses were performed with Review manager 5.3. we analized 8 cohort studies. The stone free rate from 958 patients (271 PCNL, 174 fURS and 513 ESWL), 3 months after operation, was 90.8% (246/271) after PCNL; 75.3% (131/174) after fURS; and 64.7% (332/513) after ESWL. Base on stone free rate in 10-20 mm lower pole stone following management, PCNL is better than fURS (overall RR was 1.32 (95% CI 1.13 - 1.55); pESWL (overall risk ratio 1.42 (95% CI 1.30 - 1.55); p=ESWL, fURS is better than ESWL base on stone free rate in 10-20 mm lower pole stone management with overall RR 1.16 (95% CI 1.04 - 1.30; p=0.01 and I2=40%). percutaneus nephrolithotomy provided a higher stone free rate than fURS and ESWL. This meta-analysis may help urologist in making decision of intervention in 10-20 mm lower pole stone management.

Finite Element Analysis of High Heat Load Deformation and Mechanical Bending Correction of a Beamline Mirror for the APS Upgrade

Science.gov (United States)

Goldring, Nicholas

The impending Advanced Photon Source Upgrade (APS-U) will introduce a hard x-ray source that is set to surpass the current APS in brightness and coherence by two to three orders of magnitude. To achieve this, the storage ring light source will be equipped with a multi-bend achromat (MBA) lattice. In order to fully exploit and preserve the integrity of new beams actualized by upgraded storage ring components, improved beamline optics must also be introduced. The design process of new optics for the APS-U and other fourth generation synchrotrons involves the challenge of accommodating unprecedented heat loads. This dissertation presents an ex-situ analysis of heat load deformation and the subsequent mechanical bending correction of a 400 mm long, grazing-incidence, H2O side-cooled, reflecting mirror subjected to x-ray beams produced by the APS-U undulator source. Bending correction is measured as the smallest rms slope error, sigmarms, that can be resolved over a given length of the heat deformed geometry due to mechanical bending. Values of sigmarms in the account for finish errors or other contributions to sigmarms beyond the scope of thermal deformation and elastic bending. The methodology of this research includes finite element analysis (FEA) employed conjointly with an analytical solution for mechanical bending deflection by means of an end couple. Additionally, the study will focus on two beam power density profiles predicted by the APS-U which were created using the software SRCalc. The profiles account for a 6 GeV electron beam with second moment widths of 0.058 and 0.011 mm in the x- and y- directions respectively; the electron beam is passed through a 4.8 m long, 28 mm period APS-U undulator which produces the x-ray beam incident at a 3 mrad grazing angle on the flat mirror surface for both cases. The first power density profile is the most extreme case created by the undulator at it's closest gap with a critical energy of 3 keV (k y=2.459); the second

Handbook of mathematical analysis in mechanics of viscous fluids

CERN Document Server

Novotný, Antonín

2018-01-01

Mathematics has always played a key role for researches in fluid mechanics. The purpose of this handbook is to give an overview of items that are key to handling problems in fluid mechanics. Since the field of fluid mechanics is huge, it is almost impossible to cover many topics. In this handbook, we focus on mathematical analysis on viscous Newtonian fluid. The first part is devoted to mathematical analysis on incompressible fluids while part 2 is devoted to compressible fluids.

Mechanism and experimental research on ultra-precision grinding of ferrite

Science.gov (United States)

Ban, Xinxing; Zhao, Huiying; Dong, Longchao; Zhu, Xueliang; Zhang, Chupeng; Gu, Yawen

2017-02-01

Ultra-precision grinding of ferrite is conducted to investigate the removal mechanism. Effect of the accuracy of machine tool key components on grinding surface quality is analyzed. The surface generation model of ferrite ultra-precision grinding machining is established. In order to reveal the surface formation mechanism of ferrite in the process of ultraprecision grinding, furthermore, the scientific and accurate of the calculation model are taken into account to verify the grinding surface roughness, which is proposed. Orthogonal experiment is designed using the high precision aerostatic turntable and aerostatic spindle for ferrite which is a typical hard brittle materials. Based on the experimental results, the influence factors and laws of ultra-precision grinding surface of ferrite are discussed through the analysis of the surface roughness. The results show that the quality of ferrite grinding surface is the optimal parameters, when the wheel speed of 20000r/mm, feed rate of 10mm/min, grinding depth of 0.005mm, and turntable rotary speed of 5r/min, the surface roughness Ra can up to 75nm.

Quality control methods for linear accelerator radiation and mechanical axes alignment.

Science.gov (United States)

Létourneau, Daniel; Keller, Harald; Becker, Nathan; Amin, Md Nurul; Norrlinger, Bernhard; Jaffray, David A

2018-06-01

The delivery accuracy of highly conformal dose distributions generated using intensity modulation and collimator, gantry, and couch degrees of freedom is directly affected by the quality of the alignment between the radiation beam and the mechanical axes of a linear accelerator. For this purpose, quality control (QC) guidelines recommend a tolerance of ±1 mm for the coincidence of the radiation and mechanical isocenters. Traditional QC methods for assessment of radiation and mechanical axes alignment (based on pointer alignment) are time consuming and complex tasks that provide limited accuracy. In this work, an automated test suite based on an analytical model of the linear accelerator motions was developed to streamline the QC of radiation and mechanical axes alignment. The proposed method used the automated analysis of megavoltage images of two simple task-specific phantoms acquired at different linear accelerator settings to determine the coincidence of the radiation and mechanical isocenters. The sensitivity and accuracy of the test suite were validated by introducing actual misalignments on a linear accelerator between the radiation axis and the mechanical axes using both beam steering and mechanical adjustments of the gantry and couch. The validation demonstrated that the new QC method can detect sub-millimeter misalignment between the radiation axis and the three mechanical axes of rotation. A displacement of the radiation source of 0.2 mm using beam steering parameters was easily detectable with the proposed collimator rotation axis test. Mechanical misalignments of the gantry and couch rotation axes of the same magnitude (0.2 mm) were also detectable using the new gantry and couch rotation axis tests. For the couch rotation axis, the phantom and test design allow detection of both translational and tilt misalignments with the radiation beam axis. For the collimator rotation axis, the test can isolate the misalignment between the beam radiation axis

Persistent pulmonary subsolid nodules with solid portions of 5 mm or smaller: Their natural course and predictors of interval growth

Energy Technology Data Exchange (ETDEWEB)

Lee, Jong Hyuk [Seoul National University College of Medicine, and Institute of Radiation Medicine, Seoul National University Medical Research Center, Department of Radiology, Seoul (Korea, Republic of); Park, Chang Min [Seoul National University College of Medicine, and Institute of Radiation Medicine, Seoul National University Medical Research Center, Department of Radiology, Seoul (Korea, Republic of); Seoul National University, Cancer Research Institute, Seoul (Korea, Republic of); Duke University Medical Center, Department of Radiology, Durham, NC (United States); Lee, Sang Min [University of Ulsan College of Medicine, Asan Medical Center, Department of Radiology, Seoul (Korea, Republic of); Kim, Hyungjin [Seoul National University College of Medicine, and Institute of Radiation Medicine, Seoul National University Medical Research Center, Department of Radiology, Seoul (Korea, Republic of); Air Force Education and Training Command, Aerospace Medical Group, Jinju (Korea, Republic of); McAdams, H.P. [Duke University Medical Center, Department of Radiology, Durham, NC (United States); Goo, Jin Mo [Seoul National University College of Medicine, and Institute of Radiation Medicine, Seoul National University Medical Research Center, Department of Radiology, Seoul (Korea, Republic of); Seoul National University, Cancer Research Institute, Seoul (Korea, Republic of)

2016-06-15

To investigate the natural course of persistent pulmonary subsolid nodules (SSNs) with solid portions ≤5 mm and the clinico-radiological features that influence interval growth over follow-ups. From 2005 to 2013, the natural courses of 213 persistent SSNs in 213 patients were evaluated. To identify significant predictors of interval growth, Kaplan-Meier analysis and Cox proportional hazard regression analysis were performed. Among the 213 nodules, 136 were pure ground-glass nodules (GGNs; growth, 18; stable, 118) and 77 were part-solid GGNs with solid portions ≤5 mm (growth, 24; stable, 53). For all SSNs, lung cancer history (p = 0.001), part-solid GGNs (p < 0.001), and nodule diameter (p < 0.001) were significant predictors for interval growth. On subgroup analysis, nodule diameter was an independent predictor for the interval growth of both pure GGNs (p < 0.001), and part-solid GGNs (p = 0.037). For part-solid GGNs, lung cancer history (p = 0.002) was another significant predictor of the interval growth. Interval growth of pure GGNs ≥10 mm and part-solid GGNs ≥8 mm were significantly more frequent than in pure GGNs <10 mm (p < 0.001) and part-solid GGNs <8 mm (p = 0.003), respectively. The natural course of SSNs with solid portions ≤5 mm differed significantly according to their nodule type and nodule diameters, with which their management can be subdivided. (orig.)

PRELIMINARY STUDY OF PLYWOOD PRODUCED WITH PARICÁ (Schizolobium amazonicum Huber ex Ducke VENEERS MODIFIED BY THERMO-MECHANICAL TREATMENT

Directory of Open Access Journals (Sweden)

Larissa Medeiros Arruda

2011-05-01

Full Text Available The objective of this preliminary research was to study the effects of thermo-mechanical modification in veneers of Paricá (Schizolobium amazonicum Huber ex Ducke to improve plywood hygroscopicity and mechanical properties. The amount of 24 veneers was used with the dimensions 25 x 25 cm, that were compressed under different times (5, 10 and 15 minutes at 150°C and pressure at 1 N.mm-2, constituting three treatments and one untreated. Plywood were bonded with resorcinol-formaldehyde, glue consumption of 360 g.m-2 at ambient temperature and pressure of 1 N.mm-2 for 10 hours. The samples were evaluated by colorimetric analysis and physical and mechanical properties. Colorimetric analysis showed that there was a darkening of the wood toward the increase of treatment time. The treatment was not efficient in reducing swelling, only reducing absorption of water. The mechanical properties were not significantly affected by the treatment.

Optimization and benchmarking of a perturbative Metropolis Monte Carlo quantum mechanics/molecular mechanics program.

Science.gov (United States)

Feldt, Jonas; Miranda, Sebastião; Pratas, Frederico; Roma, Nuno; Tomás, Pedro; Mata, Ricardo A

2017-12-28

In this work, we present an optimized perturbative quantum mechanics/molecular mechanics (QM/MM) method for use in Metropolis Monte Carlo simulations. The model adopted is particularly tailored for the simulation of molecular systems in solution but can be readily extended to other applications, such as catalysis in enzymatic environments. The electrostatic coupling between the QM and MM systems is simplified by applying perturbation theory to estimate the energy changes caused by a movement in the MM system. This approximation, together with the effective use of GPU acceleration, leads to a negligible added computational cost for the sampling of the environment. Benchmark calculations are carried out to evaluate the impact of the approximations applied and the overall computational performance.

A mechanical energy analysis of gait initiation

Science.gov (United States)

Miller, C. A.; Verstraete, M. C.

1999-01-01

The analysis of gait initiation (the transient state between standing and walking) is an important diagnostic tool to study pathologic gait and to evaluate prosthetic devices. While past studies have quantified mechanical energy of the body during steady-state gait, to date no one has computed the mechanical energy of the body during gait initiation. In this study, gait initiation in seven normal male subjects was studied using a mechanical energy analysis to compute total body energy. The data showed three separate states: quiet standing, gait initiation, and steady-state gait. During gait initiation, the trends in the energy data for the individual segments were similar to those seen during steady-state gait (and in Winter DA, Quanbury AO, Reimer GD. Analysis of instantaneous energy of normal gait. J Biochem 1976;9:253-257), but diminished in amplitude. However, these amplitudes increased to those seen in steady-state during the gait initiation event (GIE), with the greatest increase occurring in the second step due to the push-off of the foundation leg. The baseline level of mechanical energy was due to the potential energy of the individual segments, while the cyclic nature of the data was indicative of the kinetic energy of the particular leg in swing phase during that step. The data presented showed differences in energy trends during gait initiation from those of steady state, thereby demonstrating the importance of this event in the study of locomotion.

Mechanisms of mechanical heart valve cavitation: investigation using a tilting disk valve model.

Science.gov (United States)

He, Z; Xi, B; Zhu, K; Hwang, N H

2001-09-01

The induction of mechanical heart valve (MHV) cavitation was investigated using a 27 mm Medtronic Hall (MH27) tilting disk valve. The MH27 valve was mounted in the mitral position of a simulating pulse flow system, and stroboscopic lighting used to visualize cavitation bubbles on the occluder inflow surface at the instant of valve closure. MHV cavitation was monitored using a digital camera with 0.04 mm/pixel resolution sufficient to render the tiny bubbles clearly visible on the computer monitor screen. Cavitation on MH27 valve was classified as five types according to the time, site and shape of the cavitation bubbles. Valve cavitation occurred at the instant of occluder impact with the valve seat at closing. The impact motion was subdivided into three temporal phases: (i) squeezing flow; (ii) elastic collision; and (iii) leaflet rebound. MHV cavitation caused by vortices was found to be initiated by the squeezing jet and/or by the transvalvular leakage jets. By using a tension wave which swept across the occluder surface immediately upon elastic impact, nuclei in the vortex core were expanded to form cavitation bubbles. Analysis of the shape and location of the cavitation bubbles permitted a better understanding of MHV cavitation mechanisms, based on the fluid dynamics of jet vortex and tension wave propagations.

Intrinsic evolution of novel (Nd, MM)2Fe14B-system magnetic flakes

Science.gov (United States)

Yu, Xiaoqiang; Zhu, Minggang; Liu, Weiqiang; Li, Yanfeng; Zhang, Jiuxing; Yue, Ming; Li, Wei

2018-01-01

The Nd-substituted (Nd x MM1- x )-Fe-B strip-casting flakes were prepared by induction melting in the vacuum furnace and then subsequently by strip-casting technology. The microstructure and magnetic properties of (Nd x MM1- x )-Fe-B alloys are related to the Nd substitution. 2:14:1 main phases and minor impure phases coexist in the MM-Fe-B flake. For example, La2O3 and CeFe2 impure phases are obviously detected in the x = 0 specimen. As an increase of the Ce concentration is inversely accompanied with the decrease of the Nd content ( x) in (Nd x MM1- x )2Fe14B main phases (0 ≤ x ≤ 1), XRD analysis shows that the overall diffraction peaks of the main phases shift to right domestically because of smaller radius Ce4+. The melting point, spin reorientation phase transition temperature, Curie temperature, magneto-crystalline anisotropy field (at 300 K), and the magnetization ( M 9T) for MM-Fe-B/(Nd0.4MM0.6)-Fe-B/(Nd0.7MM0.3)-Fe-B/Nd-Fe-B strip-casting alloys are 1376.15/1414.15/1439.15/1458.15 K, 74/113/124/135 K, 493.2/538.4/559.7/582.3 K, 48/55.2/64.4/70.1 kOe and 136.5/143.7/151.5/153.7 emu/g, respectively. Due to the varied composition of hard magnetic main phases, M 9T increases gradually with the increase of Nd content ( x). SEM observation and EDX results demonstrate that more Nd and Pr elements aggregate into the 2:14:1 ferromagnetic phase, while less La and Ce elements are prone to the RE-rich region compared with the nominal ratio. As a result, the growth of M 9T becomes extraordinary under maximum external field 9 T, indicating that the (Nd0.7MM0.3)-Fe-B flake may display relatively good magnetic properties and those with higher Nd content have evident effect on magnetization, compositions, and microstructures of hard magnetic main phases. Therefore, practical application of (Nd x MM1- x )-Fe-B-sintered magnets will be very prospective.

Combined in vivo and ex vivo analysis of mesh mechanics in a porcine hernia model.

Science.gov (United States)

Kahan, Lindsey G; Lake, Spencer P; McAllister, Jared M; Tan, Wen Hui; Yu, Jennifer; Thompson, Dominic; Brunt, L Michael; Blatnik, Jeffrey A

2018-02-01

Hernia meshes exhibit variability in mechanical properties, and their mechanical match to tissue has not been comprehensively studied. We used an innovative imaging model of in vivo strain tracking and ex vivo mechanical analysis to assess effects of mesh properties on repaired abdominal walls in a porcine model. We hypothesized that meshes with dissimilar mechanical properties compared to native tissue would alter abdominal wall mechanics more than better-matched meshes. Seven mini-pigs underwent ventral hernia creation and subsequent open repair with one of two heavyweight polypropylene meshes. Following mesh implantation with attached radio-opaque beads, fluoroscopic images were taken at insufflation pressures from 5 to 30 mmHg on postoperative days 0, 7, and 28. At 28 days, animals were euthanized and ex vivo mechanical testing performed on full-thickness samples across repaired abdominal walls. Testing was conducted on 13 mini-pig controls, and on meshes separately. Stiffness and anisotropy (the ratio of stiffness in the transverse versus craniocaudal directions) were assessed. 3D reconstructions of repaired abdominal walls showed stretch patterns. As pressure increased, both meshes expanded, with no differences between groups. Over time, meshes contracted 17.65% (Mesh A) and 0.12% (Mesh B; p = 0.06). Mesh mechanics showed that Mesh A deviated from anisotropic native tissue more than Mesh B. Compared to native tissue, Mesh A was stiffer both transversely and craniocaudally. Explanted repaired abdominal walls of both treatment groups were stiffer than native tissue. Repaired tissue became less anisotropic over time, as mesh properties prevailed over native abdominal wall properties. This technique assessed 3D stretch at the mesh level in vivo in a porcine model. While the abdominal wall expanded, mesh-ingrown areas contracted, potentially indicating stresses at mesh edges. Ex vivo mechanics demonstrate that repaired tissue adopts mesh properties, suggesting

Combined quantum mechanical and molecular mechanical method for metal-organic frameworks: proton topologies of NU-1000.

Science.gov (United States)

Wu, Xin-Ping; Gagliardi, Laura; Truhlar, Donald G

2018-01-17

Metal-organic frameworks (MOFs) are materials with applications in catalysis, gas separations, and storage. Quantum mechanical (QM) calculations can provide valuable guidance to understand and predict their properties. In order to make the calculations faster, rather than modeling these materials as periodic (infinite) systems, it is useful to construct finite models (called cluster models) and use subsystem methods such as fragment methods or combined quantum mechanical and molecular mechanical (QM/MM) methods. Here we employ a QM/MM methodology to study one particular MOF that has been of widespread interest because of its wide pores and good solvent and thermal stability, namely NU-1000, which contains hexanuclear zirconium nodes and 1,3,6,8-tetrakis(p-benzoic acid)pyrene (TBAPy 4- ) linkers. A modified version of the Bristow-Tiana-Walsh transferable force field has been developed to allow QM/MM calculations on NU-1000; we call the new parametrization the NU1T force field. We consider isomeric structures corresponding to various proton topologies of the [Zr 6 (μ 3 -O) 8 O 8 H 16 ] 8+ node of NU-1000, and we compute their relative energies using a QM/MM scheme designed for the present kind of problem. We compared the results to full quantum mechanical (QM) energy calculations and found that the QM/MM models can reproduce the full QM relative energetics (which span a range of 334 kJ mol -1 ) with a mean unsigned deviation (MUD) of only 2 kJ mol -1 . Furthermore, we found that the structures optimized by QM/MM are nearly identical to their full QM optimized counterparts.

Analysis of a Pediatric Home Mechanical Ventilator Population.

Science.gov (United States)

Amirnovin, Rambod; Aghamohammadi, Sara; Riley, Carley; Woo, Marlyn S; Del Castillo, Sylvia

2018-05-01

The population of children requiring home mechanical ventilation has evolved over the years and has grown to include a variety of diagnoses and needs that have led to changes in the care of this unique population. The purpose of this study was to provide a descriptive analysis of pediatric patients requiring home mechanical ventilation after hospitalization and how the evolution of this technology has impacted their care. A retrospective, observational, longitudinal analysis of 164 children enrolled in a university-affiliated home mechanical ventilation program over 26 years was performed. Data included each child's primary diagnosis, date of tracheostomy placement, duration of mechanical ventilation during hospitalization that consisted of home mechanical ventilator initiation, total length of pediatric ICU stay, ventilator settings at time of discharge from pediatric ICU, and disposition (home, facility, or died). Univariate, bivariate, and regression analysis was used as appropriate. The most common diagnosis requiring the use of home mechanical ventilation was neuromuscular disease (53%), followed by chronic pulmonary disease (29%). The median length of stay in the pediatric ICU decreased significantly after the implementation of a ventilator ward (70 d [30-142] vs 36 d [18-67], P = .02). The distribution of subjects upon discharge was home (71%), skilled nursing facility (24%), and died (4%), with an increase in the proportion of subjects discharged on PEEP and those going to nursing facilities over time ( P = 0.02). The evolution of home mechanical ventilation has allowed earlier transition out of the pediatric ICU and with increasing disposition to skilled nursing facilities over time. There has also been a change in ventilator management, including increased use of PEEP upon discharge, possibly driven by changes in ventilators and in-patient practice patterns. Copyright © 2018 by Daedalus Enterprises.

Systematic study of imidazoles inhibiting IDO1 via the integration of molecular mechanics and quantum mechanics calculations.

Science.gov (United States)

Zou, Yi; Wang, Fang; Wang, Yan; Guo, Wenjie; Zhang, Yihua; Xu, Qiang; Lai, Yisheng

2017-05-05

Indoleamine 2,3-dioxygenase 1 (IDO1) is regarded as an attractive target for cancer immunotherapy. To rationalize the detailed interactions between IDO1 and its inhibitors at the atomic level, an integrated computational approach by combining molecular mechanics and quantum mechanics methods was employed in this report. Specifically, the binding modes of 20 inhibitors was initially investigated using the induced fit docking (IFD) protocol, which outperformed other two docking protocols in terms of correctly predicting ligand conformations. Secondly, molecular dynamics (MD) simulations and MM/PBSA free energy calculations were employed to determine the dynamic binding process and crucial residues were confirmed through close contact analysis, hydrogen-bond analysis and binding free energy decomposition calculations. Subsequent quantum mechanics and nonbonding interaction analysis were carried out to provide in-depth explanations on the critical role of those key residues, and Arg231 and 7-propionate of the heme group were major contributors to ligand binding, which lowed a great amount of interaction energy. We anticipate that these findings will be valuable for enzymatic studies and rational drug design. Copyright © 2017. Published by Elsevier Masson SAS.

Design, construction and performance evaluation of aBox type solar cooker with a glazing wiper mechanism

Directory of Open Access Journals (Sweden)

Zeleke Ademe

2018-01-01

Full Text Available This research work describes the performance evaluation of a double-glazed box-type solar oven with three reflectors and with a vapor wiper mechanism fabricated using locally available materials. The box cooker has external box dimensions of 600 mm × 600 mm × 250 mm and pyramidal internal box dimensions of 460 mm × 460 mm top face and 300 mm × 300 mm bottom face with depth of 150 mm. The thermal performance was tested as per the ASAE International Test procedure and Bureau of Indian Standards (BIS for testing the thermal performance of a box-type solar cooker. The obtained test results after employing required calculations were figures of merit F1 = 0.123 Km2/W, F2 = 0.540, the standard cooking power P50 = 36 W and the cumulative efficiency to be 22%, whereas with the application of the wiper mechanism, it was found that F1 = 0.123, F2 = 0.827, the standard cooking power (P50 = 51 W, and the cumulative efficiency to be 31.4%. The standard boiling time of 1.43 kg of water was calculated to be 53.54 and 88.84 minutes for the cooker with and without the application of wiper mechanism respectively. The thermal distribution of the cooker was modeled using interior box geometry as a boundary condition with ANSYS 15.0. The temperature distribution inside the box was simulated and the maximum wall temperature was found to be 139 ℃. This was lower than the experimental results by 22 ℃. The method of modeling and simulation of the cooker with and without a wiper mechanism is similar except for the variation of the transmittance of the glass due to shading of vapor which can be deducted from the cumulative efficiency for the latter case. The results show that using the vapor wiper mechanism increases the cumulative efficiency by 9.4% and reduces the boiling time by 35.3 minutes. Finally, the techno-economic analysis shows that the cooker with a vapor wiper mechanism has a good reliability for outdoor cooking of food and is economically feasible.

Loss of Catalytic Activity in the E134D, H67A, and H349A Mutants of DapE: Mechanistic Analysis with QM/MM Investigation.

Science.gov (United States)

Dutta, Debodyuti; Mishra, Sabyashachi

2016-11-17

In the fight against bacterial infections and antibiotic resistance, the dapE-encoded N-succinyl-l,l-diaminopimelic acid desuccinylase (DapE) is a potentially safe target enzyme. The role of the Glu134, His67, and His349 residues in the binding and hydrolysis of N-succinyl-l,l-diaminopimelic acid (SDAP) is investigated by employing molecular dynamics simulation and hybrid quantum mechanical-molecular mechanical (MM) calculations of the E134D, H67A, and H349A mutants of DapE. The free energy of substrate binding obtained from the MM-Poisson-Boltzmann surface area approach correctly reproduced the experimentally observed ordering of substrate affinity, that is, E134D > wt > H67A > H349A. The mechanism of catalytic action by the E134D mutant is elucidated by structurally and energetically characterizing the intermediates and the transition states along the reaction pathway. The rate-determining step in the general acid-base hydrolysis reaction by the E134D mutant is found to be the nucleophilic attack step, which involves an activation energy barrier 10 kcal/mol greater than that in the wild-type (wt)-DapE. This explains the 3 orders of magnitude decrease in the experimentally determined k cat value for the E134D mutant compared to that of wt-DapE. In the H67A and H349A mutants, the Glu134 residue undergoes a conformational change and exhibits a strong coordination with the metal centers. This not only results in a weaker substrate binding in the two histidine mutants but also hinders the activation of the catalytic water molecule, which constitutes the first step of the substrate hydrolysis by DapE. This leads to an effective quenching of the catalytic activity in the H67A and H349A mutants.

Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method

International Nuclear Information System (INIS)

Zeng Xiancheng; Hu Hao; Hu Xiangqian; Yang Weitao

2009-01-01

A quantum mechanical/molecular mechanical minimum free energy path (QM/MM-MFEP) method was developed to calculate the redox free energies of large systems in solution with greatly enhanced efficiency for conformation sampling. The QM/MM-MFEP method describes the thermodynamics of a system on the potential of mean force surface of the solute degrees of freedom. The molecular dynamics (MD) sampling is only carried out with the QM subsystem fixed. It thus avoids 'on-the-fly' QM calculations and thus overcomes the high computational cost in the direct QM/MM MD sampling. In the applications to two metal complexes in aqueous solution, the new QM/MM-MFEP method yielded redox free energies in good agreement with those calculated from the direct QM/MM MD method. Two larger biologically important redox molecules, lumichrome and riboflavin, were further investigated to demonstrate the efficiency of the method. The enhanced efficiency and uncompromised accuracy are especially significant for biochemical systems. The QM/MM-MFEP method thus provides an efficient approach to free energy simulation of complex electron transfer reactions.

Solvent Boundary Potentials for Hybrid QM/MM Computations Using Classical Drude Oscillators: A Fully Polarizable Model.

Science.gov (United States)

Boulanger, Eliot; Thiel, Walter

2012-11-13

Accurate quantum mechanical/molecular mechanical (QM/MM) treatments should account for MM polarization and properly include long-range electrostatic interactions. We report on a development that covers both these aspects. Our approach combines the classical Drude oscillator (DO) model for the electronic polarizability of the MM atoms with the generalized solvent boundary Potential (GSBP) and the solvated macromolecule boundary potential (SMBP). These boundary potentials (BP) are designed to capture the long-range effects of the outer region of a large system on its interior. They employ a finite difference approximation to the Poisson-Boltzmann equation for computing electrostatic interactions and take into account outer-region bulk solvent through a polarizable dielectric continuum (PDC). This approach thus leads to fully polarizable three-layer QM/MM-DO/BP methods. As the mutual responses of each of the subsystems have to be taken into account, we propose efficient schemes to converge the polarization of each layer simultaneously. For molecular dynamics (MD) simulations using GSBP, this is achieved by considering the MM polarizable model as a dynamical degree of freedom, and hence contributions from the boundary potential can be evaluated for a frozen state of polarization at every time step. For geometry optimizations using SMBP, we propose a dual self-consistent field approach for relaxing the Drude oscillators to their ideal positions and converging the QM wave function with the proper boundary potential. The chosen coupling schemes are evaluated with a test system consisting of a glycine molecule in a water ball. Both boundary potentials are capable of properly reproducing the gradients at the inner-region atoms and the Drude oscillators. We show that the effect of the Drude oscillators must be included in all terms of the boundary potentials to obtain accurate results and that the use of a high dielectric constant for the PDC does not lead to a polarization

Japanese round robin analysis for probabilistic fracture mechanics

International Nuclear Information System (INIS)

Yagawa, G.; Yoshimura, S.; Handa, N.

1991-01-01

Recently attention is focused on the probabilistic fracture mechanics, a branch of fracture mechanics with probability theory for a rational mean to assess the strength of components and structures. In particular, the probabilistic fracture mechanics is recognized as the powerful means for quantitative investigation of significance of factors and rational evaluation of life on problems involving a number of uncertainties, such as degradation of material strength, accuracy and frequency of inspection. Comparison with reference experiments are generally employed to assure the analytical accuracy. However, accuracy and reliability of analytical methods in the probabilistic fracture mechanics are hardly verified by experiments. Therefore, it is strongly needed to verify the probabilistic fracture mechanics through the round robin analysis. This paper describes results from the round robin analysis of flat plate with semi-elliptic cracks on the surface, conducted by the PFM Working Group of LE Subcommittee of the Japan Welding Society under the contract of the Japan Atomic Energy Research Institute and participated by Tokyo University, Yokohama National University, the Power Reactor and Nuclear Fuel Corporation, Tokyo Electric Power Co. Central Research Institute of Electric Power Industry, Toshiba Corporation, Kawasaki Heavy Industry Co. and Mitsubishi Heavy Industry Co. (author)

MM2-thalamic Creutzfeldt-Jakob disease: neuropathological, biochemical and transmission studies identify a distinctive prion strain.

Science.gov (United States)

Moda, Fabio; Suardi, Silvia; Di Fede, Giuseppe; Indaco, Antonio; Limido, Lucia; Vimercati, Chiara; Ruggerone, Margherita; Campagnani, Ilaria; Langeveld, Jan; Terruzzi, Alessandro; Brambilla, Antonio; Zerbi, Pietro; Fociani, Paolo; Bishop, Matthew T; Will, Robert G; Manson, Jean C; Giaccone, Giorgio; Tagliavini, Fabrizio

2012-09-01

In Creutzfeldt-Jakob disease (CJD), molecular typing based on the size of the protease resistant core of the disease-associated prion protein (PrP(Sc) ) and the M/V polymorphism at codon 129 of the PRNP gene correlates with the clinico-pathologic subtypes. Approximately 95% of the sporadic 129MM CJD patients are characterized by cerebral deposition of type 1 PrP(Sc) and correspond to the classic clinical CJD phenotype. The rare 129MM CJD patients with type 2 PrP(Sc) are further subdivided in a cortical and a thalamic form also indicated as sporadic fatal insomnia. We observed two young patients with MM2-thalamic CJD. Main neuropathological features were diffuse, synaptic PrP immunoreactivity in the cerebral cortex and severe neuronal loss and gliosis in the thalamus and olivary nucleus. Western blot analysis showed the presence of type 2A PrP(Sc) . Challenge of transgenic mice expressing 129MM human PrP showed that MM2-thalamic sporadic CJD (sCJD) was able to transmit the disease, at variance with MM2-cortical sCJD. The affected mice showed deposition of type 2A PrP(Sc) , a scenario that is unprecedented in this mouse line. These data indicate that MM2-thalamic sCJD is caused by a prion strain distinct from the other sCJD subtypes including the MM2-cortical form. © 2012 The Authors; Brain Pathology © 2012 International Society of Neuropathology.

Pencil-like mm-size electron beams produced with linear inductive voltage adders (LIVA)

International Nuclear Information System (INIS)

Mazarakis, M.G.; Poukey, J.W.; Rovang, D.C.

1996-01-01

This paper presents design, analysis, and first results of the high brightness electron beam experiments currently under investigation at Sandia. Anticipated beam parameters are: energy 12 MeV, current 35-40 kA, rms radius 0.5 mm, pulse duration 40 ns FWHM. The accelerator is SABRE, a pulsed LIVA modified to higher impedance, and the electron source is a magnetically immersed foilless electron diode. 20 to 30 Tesla solenoidal magnets are required to insulate the diode and contain the beam to its extremely small sized (1 mm) envelope. These experiments are designed to push the technology to produce the highest possible electron current in a submillimeter radius beam. Design, numercial simulations, and first experimental results are presented

CT-guided percutaneous core needle biopsy for small (≤20 mm) pulmonary lesions

International Nuclear Information System (INIS)

Li, Y.; Du, Y.; Yang, H.F.; Yu, J.H.; Xu, X.X.

2013-01-01

Aim: To assess the accuracy and risk factors for complications of computed tomography (CT)-guided percutaneous core needle biopsy (CNB) for small (≤20 mm) pulmonary lesions. Materials and methods: A retrospective study was undertaken comprising 169 patients who underwent CT-guided CNB for small (≤20 mm) pulmonary lesions. To assess the accuracy of the procedure, the diagnosis at biopsy was compared with the diagnosis after definitive surgery or clinical follow-up. The risk factors for pneumothorax and bleeding were determined by multivariate analysis of variables. Results: The overall diagnostic accuracy was 93.5%. The sensitivity for malignancy and specificity for benign lesions were 90.4% and 100%, respectively. Positive and negative predictive values were 100% and 83.3%, respectively. Twenty-five patients (14.8%) had pneumothorax after CT percutaneous CNB of the lung. The significant risk factors affecting the incidence of pneumothorax were lesion–pleural distance (p = 0.008) and needle–pleural angle (p = 0.012). The highest rate of pneumothorax correlated with a lesion–pleural distance ≥21 mm (OR = 18.46; 95%CI: 2.27–149.95) and a needle–pleural angle ≥51° (OR = 8.22; 95%CI: 2.14–31.49). Bleeding occurred in 30 patients (17.8%). The only significant risk factor affecting the incidence of bleeding was lesion–pleural distance (p = 0.011). The highest bleeding rate correlated with a lesion–pleural distance ≥21 mm (OR = 7.93; 95%CI: 1.73–36.43). Conclusion: CT-guided percutaneous CNB of small (≤20 mm) pulmonary lesions provides high diagnostic accuracy with acceptable complications. A lesion–pleural distance of ≥21 mm and needle–pleural angle of ≥51° are identified as the risk factors for highest pneumothorax rate. In addition, the needle–pleural angle is a novel predictor of pneumothorax. A lesion–pleural distance of ≥21 mm is also identified as a risk factor for the highest bleeding rate.

The measurement of potential distribution of plasma in MM-4 fusion device

International Nuclear Information System (INIS)

Tian Zhongyu; Ming Linzhou; Feng Xiaozhen; Feng Chuntang; Yi Youjun; Wang Jihai; Liu Yihua

1988-11-01

Some experimental results of the potential distribution in MM-4 fusion device are presented by measuring the floating potential of probe. The results showed that the distribution of axial potential is asymmetrical, but the radial potential is symmetrical. There are double ion potential wells in the plasma. The depth of the deepest potential well become deeper is the strength of the magnetic field and injection current are increasing. The location of the deepest well is moved towards the device center along with the increasing of injection energy. This is different from others results. The mechanism of causing this distribution in also discussed

Biomechanical comparison of 3.0 mm headless compression screw and 3.5 mm cortical bone screw in a canine humeral condylar fracture model.

Science.gov (United States)

Gonsalves, Mishka N; Jankovits, Daniel A; Huber, Michael L; Strom, Adam M; Garcia, Tanya C; Stover, Susan M

2016-09-20

To compare the biomechanical properties of simulated humeral condylar fractures reduced with one of two screw fixation methods: 3.0 mm headless compression screw (HCS) or 3.5 mm cortical bone screw (CBS) placed in lag fashion. Bilateral humeri were collected from nine canine cadavers. Standardized osteotomies were stabilized with 3.0 mm HCS in one limb and 3.5 mm CBS in the contralateral limb. Condylar fragments were loaded to walk, trot, and failure loads while measuring construct properties and condylar fragment motion. The 3.5 mm CBS-stabilized constructs were 36% stiffer than 3.0 mm HCS-stabilized constructs, but differences were not apparent in quality of fracture reduction nor in yield loads, which exceeded expected physiological loads during rehabilitation. Small residual fragment displacements were not different between CBS and HCS screws. Small fragment rotation was not significantly different between screws, but was weakly correlated with moment arm length (R² = 0.25). A CBS screw placed in lag fashion provides stiffer fixation than an HCS screw, although both screws provide similar anatomical reduction and yield strength to condylar fracture fixation in adult canine humeri.

The Herschel Multi-Tiered Extragalactic Survey: SPIRE-mm Photometric Redshifts

Science.gov (United States)

Roseboom, I. G.; Ivison, R. J.; Greve, T. R.; Amblard, A.; Arumugam, V.; Auld, R.; Aussel, H.; Bethermin, M.; Blain, A.; Bock, J.;

Influence of various irradiation processes on the mechanical properties and polymerisation kinetics of bulk-fill resin based composites.

Science.gov (United States)

Ilie, Nicoleta; Keßler, Andreas; Durner, Jürgen

2013-08-01

To assess the effect of irradiation time and distance of the light tip on the micro-mechanical properties and polymerisation kinetics of two bulk-fill resin-based composites at simulated clinically relevant filling depth. Micro-mechanical properties (Vickers hardness (HV), depth of cure (DOC) and indentation modulus (E)) and polymerisation kinetics (real-time increase of degree of cure (DC)) of two bulk-fill resin-based composites (Tetric EvoCeram(®) Bulk Fill, Ivoclar Vivadent and x-tra base, Voco) were assessed at varying depth (0.1-6mm in 100μm steps for E and HV and 0.1, 2, 4 and 6mm for DC), irradiation time (10, 20 or 40s, Elipar Freelight2) and distances from the light tip (0 and 7mm). Curing unit's irradiance was monitored in 1mm steps at distances up to 10mm away from the light tip on a laboratory-grade spectrometer. Multivariate analysis (α=0.05), Student's t-test and Pearson correlation analysis were considered. The influence of material on the measured mechanical properties was significant (η(2)=0.080 for E and 0.256 for HV), while the parameters irradiation time, distance from the light tip and depth emphasise a stronger influence on Tetric EvoCeram(®) Bulk Fill. The polymerisation kinetics could be described by an exponential sum function, distinguishing between the gel and the glass phase. The above mentioned parameters strongly influenced the start of polymerisation (gel phase), and were of less importance for the glass phase. Both materials enable at least 4mm thick increments to be cured in one step under clinically relevant curing conditions. The susceptibility to variation in irradiance was material dependent, thus properties measured under clinically simulated curing conditions might vary to a different extent from those measured under ideal curing conditions. Copyright © 2013 Elsevier Ltd. All rights reserved.

Analysis of Mechanical Seals for High-Speed Centrifugal Gas Compressors

OpenAIRE

K.N. Nwaigwe; P.E. Ugwuoke; E.E. Anyanwu; D.P.S. Abam

2012-01-01

A study aimed at seal selection efficiency for centrifugal pumps in the oil and gas industry is presented. A detailed analysis of mechanical seals in use in exploration and production activities of the oil and gas sector was undertaken. The approach of analysis was using seal design equations as mathematical models for simulating the performance of the mechanical seal. The results showed a mechanical seal with balance value of 0.5, an increased surface area between mating surfaces; provided w...

Microeconomics of 300-mm process module control

Science.gov (United States)

Monahan, Kevin M.; Chatterjee, Arun K.; Falessi, Georges; Levy, Ady; Stoller, Meryl D.

2001-08-01

Simple microeconomic models that directly link metrology, yield, and profitability are rare or non-existent. In this work, we validate and apply such a model. Using a small number of input parameters, we explain current yield management practices in 200 mm factories. The model is then used to extrapolate requirements for 300 mm factories, including the impact of simultaneous technology transitions to 130nm lithography and integrated metrology. To support our conclusions, we use examples relevant to factory-wide photo module control.

Multimodal Broadband Vibrational Sum Frequency Generation (MM-BB-V-SFG) Spectrometer and Microscope.

Science.gov (United States)

Lee, Christopher M; Kafle, Kabindra; Huang, Shixin; Kim, Seong H

2016-01-14

A broadband sum frequency generation (BB-SFG) spectrometer with multimodal (MM) capabilities was constructed, which could be routinely reconfigured for tabletop experiments in reflection, transmission, and total internal reflection (TIR) geometries, as well as microscopic imaging. The system was constructed using a Ti:sapphire amplifier (800 nm, pulse width = 85 fs, repetition rate = 2 kHz), an optical parameter amplification (OPA) system for production of broadband IR pulses tunable between 1000 and 4000 cm(-1), and two Fabry-Pérot etalons arranged in series for production of narrowband 800 nm pulses. The key feature allowing the MM operation was the nearly collinear alignment of the visible (fixed, 800 nm) and infrared (tunable, 1000-4000 cm(-1)) pulses which were spatially separated. Physical insights discussed in this paper include the comparison of spectral bandwidth produced with 40 and 85 fs pump beams, the improvement of spectral resolution using etalons, the SFG probe volume in bulk analysis, the normalization of SFG signals, the stitching of multiple spectral segments, and the operation in different modes for air/liquid and adsorbate/solid interfaces, bulk samples, as well as spectral imaging combined with principle component analysis (PCA). The SFG spectral features obtained with the MM-BB-SFG system were compared with those obtained with picosecond-scanning-SFG system and high-resolution BB-SFG system (HR-BB-SFG) for dimethyl sulfoxide, α-pinene, and various samples containing cellulose (purified commercial products, Cladophora cell wall, cotton and flax fibers, and onion epidermis cell wall).

Chloride Ion Transport by the E. coli CLC Cl-/H+ Antiporter: A Combined Quantum-Mechanical and Molecular-Mechanical Study.

Science.gov (United States)

Wang, Chun-Hung; Duster, Adam W; Aydintug, Baris O; Zarecki, MacKenzie G; Lin, Hai

2018-01-01

We performed steered molecular dynamics (SMD) and umbrella sampling simulations of Cl - ion migration through the transmembrane domain of a prototypical E. coli CLC Cl - /H + antiporter by employing combined quantum-mechanical (QM) and molecular-mechanical (MM) calculations. The SMD simulations revealed interesting conformational changes of the protein. While no large-amplitude motions of the protein were observed during pore opening, the side chain rotation of the protonated external gating residue Glu148 was found to be critical for full access of the channel entrance by Cl - . Moving the anion into the external binding site (S ext ) induced small-amplitude shifting of the protein backbone at the N-terminal end of helix F. As Cl - traveled through the pore, rigid-body swinging motions of helix R separated it from helix D. Helix R returned to its original position once Cl - exited the channel. Population analysis based on polarized wavefunction from QM/MM calculations discovered significant (up to 20%) charge loss for Cl - along the ion translocation pathway inside the pore. The delocalized charge was redistributed onto the pore residues, especially the functional groups containing π bonds (e.g., the Tyr445 side chain), while the charges of the H atoms coordinating Cl - changed almost negligibly. Potentials of mean force computed from umbrella sampling at the QM/MM and MM levels both displayed barriers at the same locations near the pore entrance and exit. However, the QM/MM PMF showed higher barriers (~10 kcal/mol) than the MM PMF (~2 kcal/mol). Binding energy calculations indicated that the interactions between Cl - and certain pore residues were overestimated by the semi-empirical PM3 Hamiltonian and underestimated by the CHARMM36 force fields, both of which were employed in the umbrella sampling simulations. In particular, CHARMM36 underestimated binding interactions for the functional groups containing π bonds, missing the stabilizations of the Cl - ion due

Chloride Ion Transport by the E. coli CLC Cl−/H+ Antiporter: A Combined Quantum-Mechanical and Molecular-Mechanical Study

Directory of Open Access Journals (Sweden)

Chun-Hung Wang

2018-03-01

Full Text Available We performed steered molecular dynamics (SMD and umbrella sampling simulations of Cl− ion migration through the transmembrane domain of a prototypical E. coli CLC Cl−/H+ antiporter by employing combined quantum-mechanical (QM and molecular-mechanical (MM calculations. The SMD simulations revealed interesting conformational changes of the protein. While no large-amplitude motions of the protein were observed during pore opening, the side chain rotation of the protonated external gating residue Glu148 was found to be critical for full access of the channel entrance by Cl−. Moving the anion into the external binding site (Sext induced small-amplitude shifting of the protein backbone at the N-terminal end of helix F. As Cl− traveled through the pore, rigid-body swinging motions of helix R separated it from helix D. Helix R returned to its original position once Cl− exited the channel. Population analysis based on polarized wavefunction from QM/MM calculations discovered significant (up to 20% charge loss for Cl− along the ion translocation pathway inside the pore. The delocalized charge was redistributed onto the pore residues, especially the functional groups containing π bonds (e.g., the Tyr445 side chain, while the charges of the H atoms coordinating Cl− changed almost negligibly. Potentials of mean force computed from umbrella sampling at the QM/MM and MM levels both displayed barriers at the same locations near the pore entrance and exit. However, the QM/MM PMF showed higher barriers (~10 kcal/mol than the MM PMF (~2 kcal/mol. Binding energy calculations indicated that the interactions between Cl− and certain pore residues were overestimated by the semi-empirical PM3 Hamiltonian and underestimated by the CHARMM36 force fields, both of which were employed in the umbrella sampling simulations. In particular, CHARMM36 underestimated binding interactions for the functional groups containing π bonds, missing the stabilizations of

Chloride Ion Transport by the E. coli CLC Cl–/H+ Antiporter: A Combined Quantum-Mechanical and Molecular-Mechanical Study

Science.gov (United States)

Wang, Chun-Hung; Duster, Adam W.; Aydintug, Baris O.; Zarecki, MacKenzie G.; Lin, Hai

2018-03-01

We performed steered molecular dynamics (SMD) and umbrella sampling simulations of Cl– ion migration through the transmembrane domain of a prototypical E. coli CLC Cl–/H+ antiporter employing combined quantum-mechanical (QM) and molecular-mechanical (MM) calculations. The SMD simulations revealed interesting conformational changes of the protein. While no large-amplitude motions of the protein were observed during pore opening, the side chain rotation of the protonated external gating residue Glu148 was found critical to full access of the channel entrance by Cl–. Moving the anion into the external binding site (Sext) induced small-amplitude shifting of the protein backbone at the N-terminal end of helix F. As Cl– travelled through the pore, rigid-body swinging motions of helix R separated it from helix D. Helix R returned to its original position once Cl– exited the channel. Population analysis based on polarized wavefunction from QM/MM calculations discovered significant (up to 20%) charge loss for Cl– along the ion translocation pathway inside the pore. The delocalized charge was redistributed onto the pore residues, especially the functional groups containing pi bonds (e.g. the Tyr445 side chain), while the charges of the H atoms coordinating Cl– changed almost negligibly. Potentials of mean force computed from umbrella sampling at the QM/MM and MM levels both displayed barriers at the same locations near the pore entrance and exit. However, the QM/MM PMF showed higher barriers ( 10 kcal/mol) than the MM PMF ( 2 kcal/mol). Binding energy calculations indicated that the interactions between Cl– and certain pore residues were overestimated by the semi-empirical PM3 Hamiltonian and underestimated by the CHARMM36 force fields, both of which were employed in the umbrella sampling simulations. In particular, CHARMM36 underestimated binding interactions for the functional groups containing pi bonds, missing the stabilizations of the Cl– ion due to

Chloride Ion Transport by the E. coli CLC Cl−/H+ Antiporter: A Combined Quantum-Mechanical and Molecular-Mechanical Study

Science.gov (United States)

Wang, Chun-Hung; Duster, Adam W.; Aydintug, Baris O.; Zarecki, MacKenzie G.; Lin, Hai

2018-01-01

We performed steered molecular dynamics (SMD) and umbrella sampling simulations of Cl− ion migration through the transmembrane domain of a prototypical E. coli CLC Cl−/H+ antiporter by employing combined quantum-mechanical (QM) and molecular-mechanical (MM) calculations. The SMD simulations revealed interesting conformational changes of the protein. While no large-amplitude motions of the protein were observed during pore opening, the side chain rotation of the protonated external gating residue Glu148 was found to be critical for full access of the channel entrance by Cl−. Moving the anion into the external binding site (Sext) induced small-amplitude shifting of the protein backbone at the N-terminal end of helix F. As Cl− traveled through the pore, rigid-body swinging motions of helix R separated it from helix D. Helix R returned to its original position once Cl− exited the channel. Population analysis based on polarized wavefunction from QM/MM calculations discovered significant (up to 20%) charge loss for Cl− along the ion translocation pathway inside the pore. The delocalized charge was redistributed onto the pore residues, especially the functional groups containing π bonds (e.g., the Tyr445 side chain), while the charges of the H atoms coordinating Cl− changed almost negligibly. Potentials of mean force computed from umbrella sampling at the QM/MM and MM levels both displayed barriers at the same locations near the pore entrance and exit. However, the QM/MM PMF showed higher barriers (~10 kcal/mol) than the MM PMF (~2 kcal/mol). Binding energy calculations indicated that the interactions between Cl− and certain pore residues were overestimated by the semi-empirical PM3 Hamiltonian and underestimated by the CHARMM36 force fields, both of which were employed in the umbrella sampling simulations. In particular, CHARMM36 underestimated binding interactions for the functional groups containing π bonds, missing the stabilizations of the Cl− ion

Simulating chemical reactions in ionic liquids using QM/MM methodology.

Science.gov (United States)

Acevedo, Orlando

2014-12-18

The use of ionic liquids as a reaction medium for chemical reactions has dramatically increased in recent years due in large part to the numerous reported advances in catalysis and organic synthesis. In some extreme cases, ionic liquids have been shown to induce mechanistic changes relative to conventional solvents. Despite the large interest in the solvents, a clear understanding of the molecular factors behind their chemical impact is largely unknown. This feature article reviews our efforts developing and applying mixed quantum and molecular mechanical (QM/MM) methodology to elucidate the microscopic details of how these solvents operate to enhance rates and alter mechanisms for industrially and academically important reactions, e.g., Diels-Alder, Kemp eliminations, nucleophilic aromatic substitutions, and β-eliminations. Explicit solvent representation provided the medium dependence of the activation barriers and atomic-level characterization of the solute-solvent interactions responsible for the experimentally observed "ionic liquid effects". Technical advances are also discussed, including a linear-scaling pairwise electrostatic interaction alternative to Ewald sums, an efficient polynomial fitting method for modeling proton transfers, and the development of a custom ionic liquid OPLS-AA force field.

The Herschel Multi-Tiered Extragalactic Survey: SPIRE-mm Photometric Redshifts

Science.gov (United States)

Roseboom, I. G.; Ivison, R. J.; Greve, T. R.; Amblard, A.; Arumugam, V.; Auld, R.; Aussel, H.; Bethermin, M.; Blain, A.; Block, J.;

Bulk monocrystal growth, optical, dielectric, third order nonlinear, thermal and mechanical studies on HCl added L-alanine: An organic NLO material

Energy Technology Data Exchange (ETDEWEB)

Shkir, Mohd, E-mail: shkirphysics@gmail.com [Advanced Functional Materials & Optoelectronic Laboratory (AFMOL), Physics Department, Faculty of Science, King Khalid University, Abha (Saudi Arabia); Yahia, I.S., E-mail: dr_isyahia@yahoo.com [Advanced Functional Materials & Optoelectronic Laboratory (AFMOL), Physics Department, Faculty of Science, King Khalid University, Abha (Saudi Arabia); Nano-Science & Semiconductor Labs, Physics Department, Faculty of Education, Ain Shams University, Roxy, Cairo (Egypt); Al-Qahtani, A.M.A. [Advanced Functional Materials & Optoelectronic Laboratory (AFMOL), Physics Department, Faculty of Science, King Khalid University, Abha (Saudi Arabia)

2016-12-01

In the current work, good quality bulk size (∼32 mm × 23 mm × 10 mm) single crystals of HCl added L-alanine with well-defined morphology are successfully grown using slow evaporation technique. Crystal structure and other structural parameters were evaluated from X-ray diffraction data. Vibrational assessment of the grown crystal was done by FT-Raman analysis. The presence of chlorine and good quality of the grown crystal was confirmed by SEM/EDX analysis. Solid state UV–Vis–NIR diffused reflectance was measured and direct and indirect optical band gap was calculated using Kubelka-Munk relation and found to be 5.64 and 5 eV respectively. Dielectric measurement was carried out in high frequency range. Third order nonlinear optical susceptibility value was found to be enhanced from 1.91 × 10{sup −6} (pure) to 8.6 × 10{sup −6} esu (LAHCl). Good thermal stability of grown crystals was confirmed from DSC analysis. The enhancement in mechanical strength and crystalline perfection was also observed. - Highlights: • Bulk size (32 mm × 23 mm × 10 mm), good crystalline perfection HCl added L-alanine monocrystal is grown. • The shift in X-ray diffraction and vibrational peaks confirms the interaction of HCl. • The high optical transparency and band gap confirms its application in optoelectronic devices. • Third order NLO properties are found to be enhanced in HCl added L-alanine crystals. • The mechanical strength of the grown crystals is found to be enhanced due HCl addition.

Analysis of the structural behaviour of colonic segments by inflation tests: Experimental activity and physio-mechanical model.

Science.gov (United States)

Carniel, Emanuele L; Mencattelli, Margherita; Bonsignori, Gabriella; Fontanella, Chiara G; Frigo, Alessandro; Rubini, Alessandro; Stefanini, Cesare; Natali, Arturo N

2015-11-01

A coupled experimental and computational approach is provided for the identification of the structural behaviour of gastrointestinal regions, accounting for both elastic and visco-elastic properties. The developed procedure is applied to characterize the mechanics of gastrointestinal samples from pig colons. Experimental data about the structural behaviour of colonic segments are provided by inflation tests. Different inflation processes are performed according to progressively increasing top pressure conditions. Each inflation test consists of an air in-flow, according to an almost constant increasing pressure rate, such as 3.5 mmHg/s, up to a prescribed top pressure, which is held constant for about 300 s to allow the development of creep phenomena. Different tests are interspersed by 600 s of rest to allow the recovery of the tissues' mechanical condition. Data from structural tests are post-processed by a physio-mechanical model in order to identify the mechanical parameters that interpret both the non-linear elastic behaviour of the sample, as the instantaneous pressure-stretch trend, and the time-dependent response, as the stretch increase during the creep processes. The parameters are identified by minimizing the discrepancy between experimental and model results. Different sets of parameters are evaluated for different specimens from different pigs. A statistical analysis is performed to evaluate the distribution of the parameters and to assess the reliability of the experimental and computational activities. © IMechE 2015.

Pencil-like mm-size electron beams produced with Linear Inductive Voltage Adders (LIVA)

International Nuclear Information System (INIS)

Mazarakis, M.G.; Poukey, J.W.; Rovang, D C.; Maenchen, J.E.; Cordova, S.R.; Menge, P.R.; Pepping, R.; Bennett, L.; Mikkelson, K.; Smith, D.L.; Halbleib, J.; Stygar, W.A.; Welch, D.R.

1996-01-01

We present the design, analysis, and first results of the high brightness electron beam experiments currently under investigation at Sandia National Laboratories. The anticipated beam parameters are the following: energy 12 MeV, current 35-40 kA, rms radius 0.5 mm, and pulse duration 40 ns FWHM. The accelerator is SABRE, a pulsed LIVA modified to higher impedance, and the electron source is a magnetically immersed foilless electron diode. Twenty to thirty Tesla solenoidal magnets are required to insulate the diode and contain the beam to its extremely small sized (1 mm) envelope. These experiments are designed to push the technology to produce the highest possible electron current in a submillimeter radius beam. Design, numerical simulations, and first experimental results are presented. (author)

XII International Conference on the Theory of Machines and Mechanisms

CERN Document Server

Bílek, Martin; Žabka, Petr

2017-01-01

This book presents the most recent advances in the research of machines and mechanisms. It collects 54 reviewed papers presented at the XII International Conference on the Theory of Machines and mechanisms (TMM 2016) held in Liberec, Czech Republic, September 6-8, 2016. This volume offers an international selection of the most important new results and developments, grouped in six different parts, representing a well-balanced overview, and spanning the general theory of machines and mechanisms, through analysis and synthesis of planar and spatial mechanisms, linkages and cams, robots and manipulators, dynamics of machines and mechanisms, rotor dynamics, computational mechanics, vibration and noise in machines, optimization of mechanisms and machines, mechanisms of textile machines, mechatronics to the control and monitoring systems of machines. This conference is traditionally organised every four year under the auspices of the international organisation IFToMM and the Czech Society for Mechanics.

Quantum Mechanics/Molecular Mechanics Modeling of Drug Metabolism: Mexiletine N-Hydroxylation by Cytochrome P450 1A2.

Science.gov (United States)

Lonsdale, Richard; Fort, Rachel M; Rydberg, Patrik; Harvey, Jeremy N; Mulholland, Adrian J

2016-06-20

The mechanism of cytochrome P450(CYP)-catalyzed hydroxylation of primary amines is currently unclear and is relevant to drug metabolism; previous small model calculations have suggested two possible mechanisms: direct N-oxidation and H-abstraction/rebound. We have modeled the N-hydroxylation of (R)-mexiletine in CYP1A2 with hybrid quantum mechanics/molecular mechanics (QM/MM) methods, providing a more detailed and realistic model. Multiple reaction barriers have been calculated at the QM(B3LYP-D)/MM(CHARMM27) level for the direct N-oxidation and H-abstraction/rebound mechanisms. Our calculated barriers indicate that the direct N-oxidation mechanism is preferred and proceeds via the doublet spin state of Compound I. Molecular dynamics simulations indicate that the presence of an ordered water molecule in the active site assists in the binding of mexiletine in the active site, but this is not a prerequisite for reaction via either mechanism. Several active site residues play a role in the binding of mexiletine in the active site, including Thr124 and Phe226. This work reveals key details of the N-hydroxylation of mexiletine and further demonstrates that mechanistic studies using QM/MM methods are useful for understanding drug metabolism.

Condensation heat transfer characteristics of R410A-oil mixture in 5 mm and 4 mm outside diameter horizontal microfin tubes

Energy Technology Data Exchange (ETDEWEB)

Huang, Xiangchao; Ding, Guoliang; Hu, Haitao; Zhu, Yu [Institute of Refrigeration and Cryogenics, Shanghai Jiaotong University, Shanghai 200240 (China); Gao, Yifeng [International Copper Association Shanghai Office, Shanghai 200020 (China); Deng, Bin [Institute of Heat Transfer Technology, Golden Dragon Precise Copper Tube Group Inc., Shanghai 200135 (China)

2010-10-15

Condensation heat transfer characteristics of R410A-oil mixture in 5 mm and 4 mm outside diameter horizontal microfin tubes were investigated experimentally. The experimental condensing temperature is 40 C, and nominal oil concentration range is from 0% to 5%. The test results indicate that the presence of oil deteriorates the heat transfer. The deterioration effect is negligible at nominal oil concentration of 1%, and becomes obvious with the increase of nominal oil concentration. At 5% nominal oil concentration, the heat transfer coefficient of R410A-oil mixture is found to have a maximum reduction of 25.1% and 23.8% for 5 mm and 4 mm tubes, respectively. The predictabilities of the existing condensation heat transfer correlations were verified with the experimental data, and Yu and Koyama correlation shows the best predictability. By replacing the pure refrigerant properties with the mixture's properties, Yu and Koyama correlation has a deviation of -15% to + 20% in predicting the local condensation heat transfer coefficient of R410A-oil mixture. (author)

An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.

Science.gov (United States)

Huang, Jing; Mei, Ye; König, Gerhard; Simmonett, Andrew C; Pickard, Frank C; Wu, Qin; Wang, Lee-Ping; MacKerell, Alexander D; Brooks, Bernard R; Shao, Yihan

2017-02-14

In this work, we report two polarizable molecular mechanics (polMM) force field models for estimating the polarization energy in hybrid quantum mechanical molecular mechanical (QM/MM) calculations. These two models, named the potential of atomic charges (PAC) and potential of atomic dipoles (PAD), are formulated from the ab initio quantum mechanical (QM) response kernels for the prediction of the QM density response to an external molecular mechanical (MM) environment (as described by external point charges). The PAC model is similar to fluctuating charge (FQ) models because the energy depends on external electrostatic potential values at QM atomic sites; the PAD energy depends on external electrostatic field values at QM atomic sites, resembling induced dipole (ID) models. To demonstrate their uses, we apply the PAC and PAD models to 12 small molecules, which are solvated by TIP3P water. The PAC model reproduces the QM/MM polarization energy with a R 2 value of 0.71 for aniline (in 10,000 TIP3P water configurations) and 0.87 or higher for other 11 solute molecules, while the PAD model has a much better performance with R 2 values of 0.98 or higher. The PAC model reproduces reference QM/MM hydration free energies for 12 solute molecules with a RMSD of 0.59 kcal/mol. The PAD model is even more accurate, with a much smaller RMSD of 0.12 kcal/mol, with respect to the reference. This suggests that polarization effects, including both local charge distortion and intramolecular charge transfer, can be well captured by induced dipole type models with proper parametrization.

A self-consistent MoD-WM/MM structural refinement method: characterization of hydrogen bonding in the orytricha nova G-1uar

Energy Technology Data Exchange (ETDEWEB)

Batista, Enrique R [Los Alamos National Laboratory; Newcomer, Micharel B [YALE UNIV; Raggin, Christina M [YALE UNIV; Gascon, Jose A [YALE UNIV; Loria, J Patrick [YALE UNIV; Batista, Victor S [YALE UNIV

2008-01-01

This paper generalizes the MoD-QM/MM hybrid method, developed for ab initio computations of protein electrostatic potentials [Gasc6n, l.A.; Leung, S.S.F.; Batista, E.R.; Batista, V.S. J. Chem. Theory Comput. 2006,2, 175-186], as a practical algorithm for structural refinement of extended systems. The computational protocol involves a space-domain decomposition scheme for the formal fragmentation of extended systems into smaller, partially overlapping, molecular domains and the iterative self-consistent energy minimization of the constituent domains by relaxation of their geometry and electronic structure. The method accounts for mutual polarization of the molecular domains, modeled as Quantum-Mechanical (QM) layers embedded in the otherwise classical Molecular-Mechanics (MM) environment according to QM/MM hybrid methods. The method is applied to the description of benchmark models systems that allow for direct comparisons with full QM calculations, and subsequently applied to the structural characterization of the DNA Oxytricha nova Guanine quadruplex (G4). The resulting MoD-QM/MM structural model of the DNA G4 is compared to recently reported highresolution X-ray diffraction and NMR models, and partially validated by direct comparisons between {sup 1}H NMR chemical shifts that are highly sensitive to hydrogen-bonding and stacking interactions and the corresponding theoretical values obtained at the density functional theory DFT QM/MM (BH&H/6-31 G*:Amber) level in conjunction with the gauge independent atomic orbital (GIAO) method for the ab initio self consistent-field (SCF) calculation of NMR chemical shifts.

Alteration of introns in a hyaluronan synthase 1 (HAS1 minigene convert Pre-mRNA [corrected] splicing to the aberrant pattern in multiple myeloma (MM: MM patients harbor similar changes.

Directory of Open Access Journals (Sweden)

Jitra Kriangkum

Full Text Available Aberrant pre-mRNA splice variants of hyaluronan synthase 1 (HAS1 have been identified in malignant cells from cancer patients. Bioinformatic analysis suggests that intronic sequence changes can underlie aberrant splicing. Deletions and mutations were introduced into HAS1 minigene constructs to identify regions that can influence aberrant intronic splicing, comparing the splicing pattern in transfectants with that in multiple myeloma (MM patients. Introduced genetic variations in introns 3 and 4 of HAS1 as shown here can promote aberrant splicing of the type detected in malignant cells from MM patients. HAS1Vd is a novel intronic splice variant first identified here. HAS1Vb, an intronic splice variant previously identified in patients, skips exon 4 and utilizes the same intron 4 alternative 3'splice site as HAS1Vd. For transfected constructs with unaltered introns 3 and 4, HAS1Vd transcripts are readily detectable, frequently to the exclusion of HAS1Vb. In contrast, in MM patients, HAS1Vb is more frequent than HAS1Vd. In the HAS1 minigene, combining deletion in intron 4 with mutations in intron 3 leads to a shift from HAS1Vd expression to HAS1Vb expression. The upregulation of aberrant splicing, exemplified here by the expression of HAS1Vb, is shown here to be influenced by multiple genetic changes in intronic sequences. For HAS1Vb, this includes enhanced exon 4 skipping and increased usage of alternative 3' splice sites. Thus, the combination of introduced mutations in HAS1 intron3 with introduced deletions in HAS1 intron 4 promoted a shift to an aberrant splicing pattern previously shown to be clinically significant. Most MM patients harbor genetic variations in intron 4, and as shown here, nearly half harbor recurrent mutations in HAS1 intron 3. Our work suggests that aberrant intronic HAS1 splicing in MM patients may rely on intronic HAS1 deletions and mutations that are frequent in MM patients but absent from healthy donors.

[Interactions of DNA bases with individual water molecules. Molecular mechanics and quantum mechanics computation results vs. experimental data].

Science.gov (United States)

Gonzalez, E; Lino, J; Deriabina, A; Herrera, J N F; Poltev, V I

2013-01-01

To elucidate details of the DNA-water interactions we performed the calculations and systemaitic search for minima of interaction energy of the systems consisting of one of DNA bases and one or two water molecules. The results of calculations using two force fields of molecular mechanics (MM) and correlated ab initio method MP2/6-31G(d, p) of quantum mechanics (QM) have been compared with one another and with experimental data. The calculations demonstrated a qualitative agreement between geometry characteristics of the most of local energy minima obtained via different methods. The deepest minima revealed by MM and QM methods correspond to water molecule position between two neighbor hydrophilic centers of the base and to the formation by water molecule of hydrogen bonds with them. Nevertheless, the relative depth of some minima and peculiarities of mutual water-base positions in' these minima depend on the method used. The analysis revealed insignificance of some differences in the results of calculations performed via different methods and the importance of other ones for the description of DNA hydration. The calculations via MM methods enable us to reproduce quantitatively all the experimental data on the enthalpies of complex formation of single water molecule with the set of mono-, di-, and trimethylated bases, as well as on water molecule locations near base hydrophilic atoms in the crystals of DNA duplex fragments, while some of these data cannot be rationalized by QM calculations.

Preparation and mechanical properties of photo-crosslinked poly(trimethylene carbonate) and nano-hydroxyapatite composites.

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Geven, Mike A; Barbieri, Davide; Yuan, Huipin; de Bruijn, Joost D; Grijpma, Dirk W

2015-01-01

Composite materials of photo-crosslinked poly(trimethylene carbonate) and nanoscale hydroxyapatite were prepared and their mechanical characteristics for application as orbital floor implants were assessed. The composites were prepared by solvent casting poly(trimethylene carbonate) macromers with varying amounts of nano-hydroxyapatite and subsequent photo-crosslinking. The incorporation of the nano-hydroxyapatite into the composites was examined by thermogravimetric analysis, scanning electron microscopy and gel content measurements. The mechanical properties were investigated by tensile testing and trouser tearing experiments. Our results show that nano-hydroxyapatite particles can readily be incorporated into photo-crosslinked poly(trimethylene carbonate) networks. Compared to the networks without nano-hydroxyapatite, incorporation of 36.3 wt.% of the apatite resulted in an increase of the E modulus, yield strength and tensile strength from 2.2 MPa to 51 MPa, 0.5 to 1.4 N/mm2 and from 1.3 to 3.9 N/mm2, respectively. We found that composites containing 12.4 wt.% nano-hydroxyapatite had the highest values of strain at break, toughness and average tear propagation strength (376% , 777 N/mm2 and 3.1 N/mm2, respectively).

Rapid Convergence of Energy and Free Energy Profiles with Quantum Mechanical Size in Quantum Mechanical-Molecular Mechanical Simulations of Proton Transfer in DNA.

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Das, Susanta; Nam, Kwangho; Major, Dan Thomas

2018-03-13

In recent years, a number of quantum mechanical-molecular mechanical (QM/MM) enzyme studies have investigated the dependence of reaction energetics on the size of the QM region using energy and free energy calculations. In this study, we revisit the question of QM region size dependence in QM/MM simulations within the context of energy and free energy calculations using a proton transfer in a DNA base pair as a test case. In the simulations, the QM region was treated with a dispersion-corrected AM1/d-PhoT Hamiltonian, which was developed to accurately describe phosphoryl and proton transfer reactions, in conjunction with an electrostatic embedding scheme using the particle-mesh Ewald summation method. With this rigorous QM/MM potential, we performed rather extensive QM/MM sampling, and found that the free energy reaction profiles converge rapidly with respect to the QM region size within ca. ±1 kcal/mol. This finding suggests that the strategy of QM/MM simulations with reasonably sized and selected QM regions, which has been employed for over four decades, is a valid approach for modeling complex biomolecular systems. We point to possible causes for the sensitivity of the energy and free energy calculations to the size of the QM region, and potential implications.

Assessment of delta ferrite in multipass TIG welds of 40 mm thick SS 316L plates: a comparative study of ferrite number (FN) prediction and experimental measurements

International Nuclear Information System (INIS)

Buddu, Ramesh Kumar; Shaikh, Shamsuddin; Raole, Prakash M.; Sarkar, Biswanath

2015-01-01

Austenitic stainless steels are widely used in the fabrication of fusion reactor major systems like vacuum vessel, divertor, cryostat and other major structural components development. AISI SS316L materials of different thicknesses are utilized due to the superior mechanical properties, corrosion resistance, fatigue and stability at high temperature operation. The components are developed by using welding techniques like TIG welding with suitable filler material. Like in case of vacuum vessel, the multipass welding is unavoidable due to the use of high thickness plates (like in case of ITER and DEMO reactors). In general austenitic welds contains fraction of delta ferrite phase in multipass welds. The quantification depends on the weld thermal cycles like heat input and cooling rates associated with process conditions and chemical composition of the welds. Due to the repeated weld thermal passes, the microstructure adversely alters due to the presence of complex phases like austenite, ferrite and delta ferrite and subsequently influence the mechanical properties like tensile and impact toughness of joints. Control of the delta ferrite is necessary to hold the compatible final properties of the joints and hence its evaluation vital before the fabrication process. The present paper reports the detail analysis of delta ferrite phase in welded region and heat affected zones of 40 mm thick SS316L plates welded by special design multipass narrow groove TIG welding process under three different heat input conditions (1.67 kJ/mm, 1.78 kJ/mm, 1.87 kJ/mm). The correlation of delta ferrite microstructure with optical microscope and high resolution SEM has been carried out and different type of acicular and vermicular delta ferrite structures is observed. This is further correlated with the non destructive magnetic measurement using Ferrite scope. The measured ferrite number (FN) is correlated with the formed delta ferrite phase. The chemical composition of weld samples is

First indirect x-ray imaging tests with an 88-mm diameter single crystal

Energy Technology Data Exchange (ETDEWEB)

Lumpkin, A. H. [Fermilab; Macrander, A. T. [Argonne

2017-02-01

Using the 1-BM-C beamline at the Advanced Photon Source (APS), we have performed the initial indirect x - ray imaging point-spread-function (PSF) test of a unique 88-mm diameter YAG:Ce single crystal of only 100 - micron thickness. The crystal was bonded to a fiber optic plat e (FOP) for mechanical support and to allow the option for FO coupling to a large format camera. This configuration resolution was compared to that of self - supported 25-mm diameter crystals, with and without an Al reflective coating. An upstream monochromator was used to select 17-keV x-rays from the broadband APS bending magnet source of synchrotron radiation. The upstream , adjustable Mo collimators were then used to provide a series of x-ray source transverse sizes from 200 microns down to about 15-20 microns (FWHM) at the crystal surface. The emitted scintillator radiation was in this case lens coupled to the ANDOR Neo sCMOS camera, and the indirect x-ray images were processed offline by a MATLAB - based image processing program. Based on single Gaussian peak fits to the x-ray image projected profiles, we observed a 10.5 micron PSF. This sample thus exhibited superior spatial resolution to standard P43 polycrystalline phosphors of the same thickness which would have about a 100-micron PSF. Lastly, this single crystal resolution combined with the 88-mm diameter makes it a candidate to support future x-ray diffraction or wafer topography experiments.

Characterisation of glufosinate resistance mechanisms in Eleusine indica.

Science.gov (United States)

Jalaludin, Adam; Yu, Qin; Zoellner, Peter; Beffa, Roland; Powles, Stephen B

2017-06-01

An Eleusine indica population has evolved resistance to glufosinate, a major post-emergence herbicide of global agriculture. This population was analysed for target-site (glutamine synthetase) and non-target-site (glufosinate uptake, translocation and metabolism) resistance mechanisms. Glutamine synthetase (GS) activity extracted from susceptible (S) and resistant (R*) plants was equally sensitive to glufosinate inhibition, with IC 50 values of 0.85 mm and 0.99 mm, respectively. The extractable GS activity was also similar in S and R* samples. Foliar uptake of [ 14 C]-glufosinate did not differ in S and R* plants, nor did glufosinate net uptake in leaf discs. Translocation of [ 14 C]-glufosinate into untreated shoots and roots was also similar in both populations, with 44% to 47% of the herbicide translocated out from the treated leaf 24 h after treatment. The HPLC and LC-MS analysis of glufosinate metabolism revealed no major metabolites in S or R* leaf tissue. Glufosinate resistance in this resistant population is not due to an insensitive GS, or increased activity, or altered glufosinate uptake and translocation, or enhanced glufosinate metabolism. Thus, target-site resistance is likely excluded and the exact resistance mechanism(s) remain to be determined. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

Assessment of delta ferrite in multipass TIG welds of 40 mm thick SS 316L: A comparative study of ferrite number (FN) prediction and measurements

Science.gov (United States)

Buddu, Ramesh Kumar; Raole, P. M.; Sarkar, B.

2017-04-01

Austenitic stainless steels are widely used in the fabrication of fusion reactor major systems like vacuum vessel, divertor, cryostat and other structural components development. Multipass welding is used for the development of thick plates for the structural components fabrication. Due to the repeated weld thermal cycles, the microstructure adversely alters owing to the presence of complex phases like austenite, ferrite and delta ferrite and subsequently influences the mechanical properties like tensile and impact toughness of joints. The present paper reports the detail analysis of delta ferrite phase in welded region of 40 mm thick SS316L plates welded by special design multipass narrow groove TIG welding process under three different heat input conditions. The correlation of delta ferrite microstructure of different type structures acicular and vermicular is observed. The chemical composition of weld samples was used to predict the Ferrite Number (FN), which is representative form of delta ferrite in welds, with Schaeffler’s, WRC-1992 diagram and DeLong techniques by calculating the Creq and Nieq ratios and compared with experimental data of FN from Feritescope measurements. The low heat input conditions (1.67 kJ/mm) have produced higher FN (7.28), medium heat input (1.72 kJ/mm) shown FN (7.04) where as high heat input (1.87 kJ/mm) conditions has shown FN (6.68) decreasing trend and FN data is compared with the prediction methods.

Effect of grain alignment distribution on magnetic properties in (MM, Nd)-Fe-B sintered magnets

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Yu, Xiaoqiang; Yue, Ming; Zhu, Minggang; Liu, Weiqiang; Li, Yuqing; Xi, Longlong; Li, Jiajie; Zhang, Jiuxing; Li, Wei

2018-03-01

H cj of (MM x Nd1-x )-Fe-B sintered magnets decreases distinctly with x increasing when misch metal (MM) content (x) ranges from 0.3 to 1. Practical application is taken into consideration so that the (MM0.6Nd0.4)-Fe-B components are chosen to analyze the changes in behavior of the magnetic properties. Both Magnet II and Magnet III belong to (MM0.6Nd0.4)-Fe-B sintered magnets, however, it should be noted that Magnet II is prepared by the single alloying method (SAM) and Magnet III is prepared by the double main phase alloy method (DMPAM). Core-shell structures of the magnets prepared by DMPAM can result in the higher H cj and lower knee-point coercivity (H k) compared with that by SAM. Furthermore, for Magnet II, the abnormal grain growth contributes to a better grain alignment and smaller distribution coefficient (σ) defined as the degree of grain alignment, which will enforce a higher tendency of the H cj decreasing and H k increasing. The expression of their normalized coercivity h(σ) is deduced by combining Gao’s starting field model with Kronmüller’s nucleation mechanism. Based on the overall h(σ) ~ σ curve, the best desirable h(σ) value is calculated when σ  =  0.09. Theoretically, for Magnet III, the resultant larger σ should be attributed to the more uniform grain alignment. In addition, the deviations of grain size distributions on the c-plane become more remarkable with more MM concentrates, which can be presented by SEM images. Meanwhile, by means of the pole figures, it is also verified that the grain alignment distribution becomes much more diverse with x increasing. Therefore, it can be predicted whether the grain alignment distribution is significant for H k and H cj of (MM x Nd1-x )-Fe-B sintered magnets (x  ≠  0.6) prepared by SAM/DMPAM or not.

Three-dimensional optimization and sensitivity analysis of dental implant thread parameters using finite element analysis.

Science.gov (United States)

Geramizadeh, Maryam; Katoozian, Hamidreza; Amid, Reza; Kadkhodazadeh, Mahdi

2018-04-01

This study aimed to optimize the thread depth and pitch of a recently designed dental implant to provide uniform stress distribution by means of a response surface optimization method available in finite element (FE) software. The sensitivity of simulation to different mechanical parameters was also evaluated. A three-dimensional model of a tapered dental implant with micro-threads in the upper area and V-shaped threads in the rest of the body was modeled and analyzed using finite element analysis (FEA). An axial load of 100 N was applied to the top of the implants. The model was optimized for thread depth and pitch to determine the optimal stress distribution. In this analysis, micro-threads had 0.25 to 0.3 mm depth and 0.27 to 0.33 mm pitch, and V-shaped threads had 0.405 to 0.495 mm depth and 0.66 to 0.8 mm pitch. The optimized depth and pitch were 0.307 and 0.286 mm for micro-threads and 0.405 and 0.808 mm for V-shaped threads, respectively. In this design, the most effective parameters on stress distribution were the depth and pitch of the micro-threads based on sensitivity analysis results. Based on the results of this study, the optimal implant design has micro-threads with 0.307 and 0.286 mm depth and pitch, respectively, in the upper area and V-shaped threads with 0.405 and 0.808 mm depth and pitch in the rest of the body. These results indicate that micro-thread parameters have a greater effect on stress and strain values.

2-mm microwave interferometer

International Nuclear Information System (INIS)

Futch, A.H.; Mortensen, W.K.

1977-01-01

A 2-mm microwave interferometer has been developed, and phase shift measurements have been made on the Baseball II experiment. The interferometer system employs a 140-GHz receiver for double down conversion of the plasma signal to a 60-MHz, IF frequency. The 140-GHz references signal is also down-converted and compared with the plasma signal to provide the desired phase change of the signal passing through the plasma. A feedback voltage from a 60-MHz discriminator to a voltage-controlled oscillator in the receiver provides frequency stability of the 60-MHz IF signals

Outgas analysis of mechanical cryocoolers for long lifetime

Science.gov (United States)

Sato, Yoichi; Shinozaki, Keisuke; Sawada, Kenichiro; Sugita, Hiroyuki; Mitsuda, Kazuhisa; Yamasaki, Noriko Y.; Nakagawa, Takao; Tsunematsu, Shoji; Otsuka, Kiyomi; Kanao, Kenichi; Yoshida, Seiji; Narasaki, Katsuhiro

2017-12-01

Mechanical cryocoolers for space applications are required to have high reliability to achieve long-term operation in orbit. ASTRO-H (Hitomi), the 6th Japanese X-ray astronomy mission, has a major scientific instrument onboard-the Soft X-ray Spectrometer (SXS) with several 20K-class two-stage Stirling (2ST) coolers and a 4K-class Joule Thomson (JT) cooler, which must operate for 3 years to ensure the lifetime of liquid helium as a cryogen for cooling of its detectors [1,2]. Other astronomical missions such as SPICA [3,4], LiteBIRD [5], and Athena [6] also have top requirements for these mechanical cryocoolers, including a 1K-class JT cooler to be operated for more than 3-5 years with no cryogen system. The reliability and lifetime of mechanical cryocoolers are generally understood to depend on (1) mechanical wear of the piston seal and valve seal, and (2) He working gas contaminated by impurity outgases, mainly H2O and CO2 released from the materials in the components of the cryocoolers. The second factor could be critical relative to causing blockage in the JT heat exchanger plumbing and the JT orifice or resulting in blockage in the Stirling regenerator and thereby degrading its performance. Thus, reducing the potential for outgassing in the cryocooler design and fabrication process, and predicting the total amount of outgases in the cryocooler are very important to ensure cryocooler lifetime and cooling performance in orbit. This paper investigates the outgas analysis of the 2ST and the 1K/4K-JT coolers for achieving a long lifetime. First, gas analysis was conducted for the materials and components of the mechanical cryocoolers, focusing on non-metallic materials as impurity gas sources. Then gas analysis of the mechanical wear effect of the piston seal materials and linear ball bearings was investigated. Finally, outgassing from a fully assembled cryocooler was measured to evaluate whether the outgas reduction process works properly to meet the requirement

Comparison Study of Percutaneous Osseointegrated Bone Conduction Device Complications When Using the 9 mm Abutment Versus 6 mm Abutment at Initial Implantation.

Science.gov (United States)

Wise, Sean R; LaRouere, Jacqueline S; Bojrab, Dennis I; LaRouere, Michael J

2018-04-01

To assess differences in the incidence, type, and management of complications encountered with implantation of percutaneous osseointegrated bone conduction devices when using a 9 mm abutment versus 6 mm abutment at initial implantation. Retrospective cohort study. One hundred thirty consecutive patients between January 2010 and December 2011 underwent single-stage percutaneous osseointegrated bone conduction device implantation using a 9 or 6 mm abutment. Clinical outcomes assessed for the two groups included the incidence, type, and management of postoperative complications. Abutment size, age, sex, indication for surgery, implant device type, duration of follow-up, and patient comorbidities were evaluated as potential factors affecting outcomes. Average duration of follow-up was 16 months (range 6-29 mo). Postoperative complications occurred in 38 (29.2%) patients. Twenty-four (18.4%) patients experienced minor complications requiring simple, local care; eight (6.1%) patients required in-office procedural intervention; and six (4.6%) patients required revision surgery in the operating room. Implant extrusion occurred in three (2.3%) patients. Eleven (8.5%) patients required placement of a longer abutment. Patients receiving the 6 mm abutment at initial surgery were significantly more likely to encounter a complication requiring in-office procedural intervention or revision surgery (p = 0.001). Minor complications after implantation of percutaneous osseointegrated bone conduction devices are common. The vast majority of these complications are due to localized skin reactions, most of which are readily addressed through local care. Patients receiving the 9 mm abutment during initial implantation are significantly less likely to require in-office procedural intervention or revision surgery postoperatively as compared with those receiving the shorter, 6 mm abutment.

Thermo-mechanical design windows for SiC/SiC composite first wall of A-SSTR2

International Nuclear Information System (INIS)

He Kaihui; Satoshi Nishio

2002-01-01

The finite element analysis and calculation is performed for the blanket first wall made of SiC/SiC composite material for Advanced Steady-state Tokamak Reactor 2, A-SSTR2, which is now conceptually designed in Naka Fusion Research Establishment, JAERI. Comparison analysis and design window is analyzed by using the finite element code ADINA 7.4. Through 2D calculation for various geometrical configurations and sensitive material properties, a fundamental guideline for first wall and blanket design is established with respect to maximum temperature, thermal and mechanical stress for many configurations. To satisfy hydrodynamic requirement, a4d4 (the dimension of coolant channel is 4 mm x 8 mm, and the distance between neighboring channels is 4 mm) is chosen as design point for high thermal conductivity up to 50 W/m·K

MM-rallin vaikutus Toyotan brändiin

OpenAIRE

Laurila, Heini

2017-01-01

Tämän insinöörityön tarkoituksena oli selvittää, millainen vaikutus MM-ralliin palaamisella on Toyotan brändiin Suomessa. Insinöörityö toteutettiin yhteistyössä Suomen Toyotan ja Lexuksen maahantuojayrityksen, Toyota Auto Finland Oy:n sekä AKK Sports Oy:n kanssa. AKK Sports Oy on vastuussa vuosittaisen Suomen MM-ralliosakilpailun, Neste Rallin, järjestämisestä. Tutkimuksen taustatyönä tutustuttiin ensin brändejä ja markkinointia koskevaan kirjallisuuteen. Sen lisäksi käytiin läpi Toyotan ...

Commissioning Procedures for Mechanical Precision and Accuracy in a Dedicated LINAC

International Nuclear Information System (INIS)

Ballesteros-Zebadua, P.; Larrga-Gutierrez, J. M.; Garcia-Garduno, O. A.; Juarez, J.; Prieto, I.; Moreno-Jimenez, S.; Celis, M. A.

2008-01-01

Mechanical precision measurements are fundamental procedures for the commissioning of a dedicated LINAC. At our Radioneurosurgery Unit, these procedures can be suitable as quality assurance routines that allow the verification of the equipment geometrical accuracy and precision. In this work mechanical tests were performed for gantry and table rotation, obtaining mean associated uncertainties of 0.3 mm and 0.71 mm, respectively. Using an anthropomorphic phantom and a series of localized surface markers, isocenter accuracy showed to be smaller than 0.86 mm for radiosurgery procedures and 0.95 mm for fractionated treatments with mask. All uncertainties were below tolerances. The highest contribution to mechanical variations is due to table rotation, so it is important to correct variations using a localization frame with printed overlays. Mechanical precision knowledge would allow to consider the statistical errors in the treatment planning volume margins

Endocrine-disrupting Chemicals: Review of Toxicological Mechanisms Using Molecular Pathway Analysis

Science.gov (United States)

Yang, Oneyeol; Kim, Hye Lim; Weon, Jong-Il; Seo, Young Rok

2015-01-01

Endocrine disruptors are known to cause harmful effects to human through various exposure routes. These chemicals mainly appear to interfere with the endocrine or hormone systems. As importantly, numerous studies have demonstrated that the accumulation of endocrine disruptors can induce fatal disorders including obesity and cancer. Using diverse biological tools, the potential molecular mechanisms related with these diseases by exposure of endocrine disruptors. Recently, pathway analysis, a bioinformatics tool, is being widely used to predict the potential mechanism or biological network of certain chemicals. In this review, we initially summarize the major molecular mechanisms involved in the induction of the above mentioned diseases by endocrine disruptors. Additionally, we provide the potential markers and signaling mechanisms discovered via pathway analysis under exposure to representative endocrine disruptors, bisphenol, diethylhexylphthalate, and nonylphenol. The review emphasizes the importance of pathway analysis using bioinformatics to finding the specific mechanisms of toxic chemicals, including endocrine disruptors. PMID:25853100

HTS Nested magnet wound with 12 mm GdBCO tape and 4.4 mm YBCO tape

International Nuclear Information System (INIS)

Kang, Myung Hun; Ku, Myung Hwan; Cha, Guee Soo; Lim, Hyoung Woo

2015-01-01

The properties of High Temperature Superconducting (HTS) tapes are progressing, as HTS tapes evolve from 1st generation to 2nd generation. This paper presents design and construction of a 2nd generation HTS magnet consisting of two nested GdBCO and YBCO pancake coils. Two HTS tapes of different widths were used to wind the HTS nested magnet. Considering that a higher magnetic field is applied to the inner magnet than to the outer magnet, 12 mm GdBCO tape was used for winding the inner magnet, which consisted of four single pancake windings. Eight double pancake windings wound with 4.4 mm YBCO tapes were used for the outer magnet. The test results show that the central magnetic field of the HTS nested magnet was 920 mT. The measured critical currents of the inner and outer magnet at 77K were 80.8 A and 32.6 A, respectively

Randomized controlled multicenter study comparing short dental implants (6 mm) versus longer dental implants (11-15 mm) in combination with sinus floor elevation procedures. Part 2: clinical and radiographic outcomes at 1 year of loading.

Science.gov (United States)

Schincaglia, Gian Pietro; Thoma, Daniel S; Haas, Robert; Tutak, Marcin; Garcia, Abel; Taylor, Thomas D; Hämmerle, Christoph H F

2015-11-01

To compare, clinically and radiographically, short dental implants (6 mm) to long implants (11-15 mm) placed with sinus grafting. Participants with 5-7 mm of bone height in the posterior maxilla were randomly allocated to receive short implants (GS) or long implants with sinus grafting (GG). Implants were loaded with single crowns 6 months after placement (PR). Patients were re-evaluated 12 months after loading (FU-1). Outcome variables included: Implant survival rate (CSR), marginal bone level alteration (MBL), periodontal probing depth (PPD), bleeding on probing (BoP), plaque control record (PCR) and crown-to-implant ratios (C/I). Statistical analysis was performed using parametric tests. In 97 subjects, 132 implants were re-evaluated at FU-1. The CSR was 100%. The MBL from implant placement (IP) to (PR) was -0.22 ± 0.4 mm for GG and -0.3 ± 0.45 mm for GS (p 0.05), PPD (p = 1) and PCR (p = 0.09). BoP was higher in the GS (p = 0.04). The C/I was 0.99 ± 0.17 for GG and 1.86 ± 0.23 for GS (p < 0.001). No correlation was observed between C/I and MBL, (GG: p = 0.13; GS: p = 0.38). Both treatment modalities provided similar outcomes. © 2015 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Spectral and Energy Efficiencies in mmWave Cellular Networks for Optimal Utilization

Directory of Open Access Journals (Sweden)

Abdulbaset M. Hamed

2018-01-01

Full Text Available Millimeter wave (mmWave spectrum has been proposed for use in commercial cellular networks to relieve the already severely congested microwave spectrum. Thus, the design of an efficient mmWave cellular network has gained considerable importance and has to take into account regulations imposed by government agencies with regard to global warming and sustainable development. In this paper, a dense mmWave hexagonal cellular network with each cell consisting of a number of smaller cells with their own Base Stations (BSs is presented as a solution to meet the increasing demand for a variety of high data rate services and growing number of users of cellular networks. Since spectrum and power are critical resources in the design of such a network, a framework is presented that addresses efficient utilization of these resources in mmWave cellular networks in the 28 and 73 GHz bands. These bands are already an integral part of well-known standards such as IEEE 802.15.3c, IEEE 802.11ad, and IEEE 802.16.1. In the analysis, a well-known accurate mmWave channel model for Line of Sight (LOS and Non-Line of Sight (NLOS links is used. The cellular network is analyzed in terms of spectral efficiency, bit/s, energy efficiency, bit/J, area spectral efficiency, bit/s/m2, area energy efficiency, bit/J/m2, and network latency, s/bit. These efficiency metrics are illustrated, using Monte Carlo simulation, as a function of Signal-to-Noise Ratio (SNR, channel model parameters, user distance from BS, and BS transmission power. The efficiency metrics for optimum deployment of cellular networks in 28 and 73 GHz bands are identified. Results show that 73 GHz band achieves better spectrum efficiency and the 28 GHz band is superior in terms of energy efficiency. It is observed that while the latter band is expedient for indoor networks, the former band is appropriate for outdoor networks.

Determination and Investigation of Some Physical and Mechanical Properties of Date Fruit (Kabkab Variety

Directory of Open Access Journals (Sweden)

A. M. Kermani

2015-01-01

Full Text Available Knowledge on physical and mechanical properties of fruits is necessary for designing and optimizing processing systems. In this study, several physical and mechanical properties of date fruit (Kabkab cultivar and its seed were determined. The average of length, width, thickness, unit mass, 1000 fruit mass, geometric mean diameter, unit volume, surface and projected areas, sphericity, fruit true and bulk densities, porosity of Kabkab cultivar date fruit were 36.89, 18.68, 23.56 mm, 8264.07 and 8.25 g, 25.24 mm, 8507.8 mm3, 2008.27 mm2, 502.07 mm2, 0.96 g/cm3, 0.51 g/cm3, 46.20%, respectively. The respective values for its seeds were 22.98, 6.25, 7.48 mm, 789.2 and 0.79 g, 10.23 mm, 568.24 mm3, 330.30 mm2, 82.58 mm2, 0.99 g/cm3, 0.65 g/cm3, 30.45%, respectively. The static coefficients of friction were 0.34 for galvanized, 0.30 for steel, 0.32 for plexiglass, 0.31 for glass and 0.42 for plywood. Compressive loading testes were conducted at three loading rates of 5, 15 and 25 mm/min for deformation of fruit until 15%, 30% and 45% of thickness of fruit with seven replications. Some mechanical parameters such as force-deformation, energy and toughness were determined. The results showed that the loading rates affected the mechanical parameters significantly. By increasing the loading rate, the mean values of the mechanical parameters increased significantly.

Surface-micromachined magnetic undulator with period length between 10μm and 1 mm for advanced light sources

Science.gov (United States)

Harrison, Jere; Joshi, Abhijeet; Lake, Jonathan; Candler, Rob; Musumeci, Pietro

2012-07-01

A technological gap exists between the μm-scale wiggling periods achieved using electromagnetic waves of high intensity laser pulses and the mm scale of permanent-magnet and superconducting undulators. In the sub-mm range, surface-micromachined soft-magnetic micro-electro-mechanical system inductors with integrated solenoidal coils have already experimentally demonstrated 100 to 500 mT field amplitude across air gaps as large as 15μm. Simulations indicate that magnetic fields as large as 1.5 T across 50μm inductor gaps are feasible. A simple rearranging of the yoke and pole geometry allows for fabrication of 10+ cm long undulator structures with period lengths between 12.5μm and 1 mm. Such undulators find application both in high average power spontaneous emission sources and, if used in combination with ultrahigh-brightness electron beams, could lead to the realization of low energy compact free-electron lasers. Challenges include electron energy broadening due to wakefields and Joule heating in the electromagnet.

Global Burden of Hypertension and Systolic Blood Pressure of at Least 110 to 115 mm Hg, 1990-2015

DEFF Research Database (Denmark)

Forouzanfar, Mohammad H; Liu, Patrick; Roth, Gregory A

2017-01-01

Importance: Elevated systolic blood (SBP) pressure is a leading global health risk. Quantifying the levels of SBP is important to guide prevention policies and interventions. Objective: To estimate the association between SBP of at least 110 to 115 mm Hg and SBP of 140 mm Hg or higher and the bur......Importance: Elevated systolic blood (SBP) pressure is a leading global health risk. Quantifying the levels of SBP is important to guide prevention policies and interventions. Objective: To estimate the association between SBP of at least 110 to 115 mm Hg and SBP of 140 mm Hg or higher...... and the burden of different causes of death and disability by age and sex for 195 countries and territories, 1990-2015. Design: A comparative risk assessment of health loss related to SBP. Estimated distribution of SBP was based on 844 studies from 154 countries (published 1980-2015) of 8.69 million participants...... in the primary analysis. Main Outcomes and Measures: Mean SBP level, cause-specific deaths, and health burden related to SBP (≥110-115 mm Hg and also ≥140 mm Hg) by age, sex, country, and year. Results: Between 1990-2015, the rate of SBP of at least 110 to 115 mm Hg increased from 73 119 (95% uncertainty...

Design of mm-wave InP DHBT power amplifiers

DEFF Research Database (Denmark)

Johansen, Tom Keinicke; Yan, Lei

2011-01-01

In this paper suitable topologies for mm-wave integrated power amplifiers using InP DHBT technology is investigated. Among the standard topologies for mm-wave power cells: common-emitter, common-base, and cascode configuration, the cascode configuration proves the most promising in terms of output...

A coordinate descent MM algorithm for fast computation of sparse logistic PCA

KAUST Repository

Lee, Seokho

2013-06-01

Sparse logistic principal component analysis was proposed in Lee et al. (2010) for exploratory analysis of binary data. Relying on the joint estimation of multiple principal components, the algorithm therein is computationally too demanding to be useful when the data dimension is high. We develop a computationally fast algorithm using a combination of coordinate descent and majorization-minimization (MM) auxiliary optimization. Our new algorithm decouples the joint estimation of multiple components into separate estimations and consists of closed-form elementwise updating formulas for each sparse principal component. The performance of the proposed algorithm is tested using simulation and high-dimensional real-world datasets. © 2013 Elsevier B.V. All rights reserved.

The Mechanical Design for the LHC Collimators

CERN Document Server

Bertarelli, A; Assmann, R W; Chiaveri, Enrico; Kurtyka, T; Mayer, M; Perret, R; Sievers, P

2004-01-01

The design of the LHC collimators must comply with the very demanding specifications entailed by the highly energetic beam handled in the LHC: these requirements impose a temperature on the collimating jaws not exceeding 50ºC in steady operations and an unparalleled overall geometrical stability of 25 micro-m on a 1200 mm span. At the same time, the design phase must meet the challenging deadlines required by the general time schedule. To respond to these tough and sometimes conflicting constraints, the chosen design appeals to a mixture of traditional and innovative technologies, largely drawing from LEP collimator experience. The specifications impose a low-Z material for the collimator jaws, directing the design towards such graphite or such novel materials as 3-d Carbon/carbon composites. An accurate mechanical design has allowed to considerably reduce mechanical play and optimize geometrical stability. Finally, all mechanical studies were supported by in-depth thermo-mechanical analysis concerning tempe...

Same-source parallel implementation of the PSU/NCAR MM5

Energy Technology Data Exchange (ETDEWEB)

Michalakes, J.

1997-12-31

The Pennsylvania State/National Center for Atmospheric Research Mesoscale Model is a limited-area model of atmospheric systems, now in its fifth generation, MM5. Designed and maintained for vector and shared-memory parallel architectures, the official version of MM5 does not run on message-passing distributed memory (DM) parallel computers. The authors describe a same-source parallel implementation of the PSU/NCAR MM5 using FLIC, the Fortran Loop and Index Converter. The resulting source is nearly line-for-line identical with the original source code. The result is an efficient distributed memory parallel option to MM5 that can be seamlessly integrated into the official version.

Antiproliferative and Antiangiogenic Effects of Punica granatum Juice (PGJ) in Multiple Myeloma (MM).

Science.gov (United States)

Tibullo, Daniele; Caporarello, Nunzia; Giallongo, Cesarina; Anfuso, Carmelina Daniela; Genovese, Claudia; Arlotta, Carmen; Puglisi, Fabrizio; Parrinello, Nunziatina L; Bramanti, Vincenzo; Romano, Alessandra; Lupo, Gabriella; Toscano, Valeria; Avola, Roberto; Brundo, Maria Violetta; Di Raimondo, Francesco; Raccuia, Salvatore Antonio

2016-10-01

Multiple myeloma (MM) is a clonal B-cell malignancy characterized by an accumulation of clonal plasma cells (PC) in the bone marrow (BM) leading to bone destruction and BM failure. Despite recent advances in pharmacological therapy, MM remains a largely incurable pathology. Therefore, novel effective and less toxic agents are urgently necessary. In the last few years, pomegranate has been studied for its potential therapeutic properties including treatment and prevention of cancer. Pomegranate juice (PGJ) contains a number of potential active compounds including organic acids, vitamins, sugars, and phenolic components that are all responsible of the pro-apoptotic effects observed in tumor cell line. The aim of present investigation is to assess the antiproliferative and antiangiogenic potential of the PGJ in human multiple myeloma cell lines. Our data demonstrate the anti-proliferative potential of PGJ in MM cells; its ability to induce G0/G1 cell cycle block and its anti-angiogenic effects. Interestingly, sequential combination of bortezomib/PGJ improved the cytotoxic effect of the proteosome inhibitor. We investigated the effect of PGJ on angiogenesis and cell migration/invasion. Interestingly, we observed an inhibitory effect on the tube formation, microvessel outgrowth aorting ring and decreased cell migration and invasion as showed by wound-healing and transwell assays, respectively. Analysis of angiogenic genes expression in endothelial cells confirmed the anti-angiogenic properties of pomegranate. Therefore, PGJ administration could represent a good tool in order to identify novel therapeutic strategies for MM treatment, exploiting its anti-proliferative and anti-angiogenic effects. Finally, the present research supports the evidence that PGJ could play a key role of a future therapeutic approach for treatment of MM in order to optimize the pharmacological effect of bortezomib, especially as adjuvant after treatment.

Antiproliferative and Antiangiogenic Effects of Punica granatum Juice (PGJ in Multiple Myeloma (MM

Directory of Open Access Journals (Sweden)

Daniele Tibullo

2016-10-01

Full Text Available Multiple myeloma (MM is a clonal B-cell malignancy characterized by an accumulation of clonal plasma cells (PC in the bone marrow (BM leading to bone destruction and BM failure. Despite recent advances in pharmacological therapy, MM remains a largely incurable pathology. Therefore, novel effective and less toxic agents are urgently necessary. In the last few years, pomegranate has been studied for its potential therapeutic properties including treatment and prevention of cancer. Pomegranate juice (PGJ contains a number of potential active compounds including organic acids, vitamins, sugars, and phenolic components that are all responsible of the pro-apoptotic effects observed in tumor cell line. The aim of present investigation is to assess the antiproliferative and antiangiogenic potential of the PGJ in human multiple myeloma cell lines. Our data demonstrate the anti-proliferative potential of PGJ in MM cells; its ability to induce G0/G1 cell cycle block and its anti-angiogenic effects. Interestingly, sequential combination of bortezomib/PGJ improved the cytotoxic effect of the proteosome inhibitor. We investigated the effect of PGJ on angiogenesis and cell migration/invasion. Interestingly, we observed an inhibitory effect on the tube formation, microvessel outgrowth aorting ring and decreased cell migration and invasion as showed by wound-healing and transwell assays, respectively. Analysis of angiogenic genes expression in endothelial cells confirmed the anti-angiogenic properties of pomegranate. Therefore, PGJ administration could represent a good tool in order to identify novel therapeutic strategies for MM treatment, exploiting its anti-proliferative and anti-angiogenic effects. Finally, the present research supports the evidence that PGJ could play a key role of a future therapeutic approach for treatment of MM in order to optimize the pharmacological effect of bortezomib, especially as adjuvant after treatment.

Comparative proteomic analysis of soybean leaves and roots by iTRAQ provides insights into response mechanisms to short-term salt stress

Directory of Open Access Journals (Sweden)

Wei eJi

2016-04-01

Full Text Available Salinity severely threatens land use capability and crop yields worldwide. Understanding the mechanisms that protect soybean from salt stress will help in the development of salt-stress tolerant leguminous plants. Here we firstly analyzed the changes in malondialdehyde levels, the activities of superoxide dismutase and peroxidases, cholorophyll contents, and Na+/K+ ratios in leaves and roots from soybean seedlings treated with 200 mM NaCl for different time points, and suggested that 200 mM NaCl treated for 12 h was enough for exploring proteomic analysis to soybean seedlings. iTRAQ-based proteomic approach was used to investigate the proteomes of soybean leaves and roots under salt treatment. Data are available via ProteomeXchange with identifier PXD002851. In total, 278 and 440 proteins with significantly altered abundance were identified in leaves and roots of soybean, respectively, with only 50 mutual unique proteins in the both tissues. These identified differentially expressed proteins (DEPs were mainly involved in 13 biological processes. Moreover, protein-protein interaction analysis revealed that the proteins involved in metabolism, carbohydrate and energy metabolism, protein synthesis and redox homeostasis constructed four types of response networks to high salt stress. Besides, semi-quantitative RT-PCR analysis revealed that some of the proteins, such as 14-3-3, MMK2, PP1, TRX-h, were also regulated by salt stress at the level of transcription. These results indicated that effective regulatory protein expression related to signalling, membrane and transport, stress defense and metabolism played important roles in the short-term salt response of soybean seedlings.

Collision Analysis at 60-GHz mmWave Mesh Networks: The Case With Blockage and Shadowing

KAUST Repository

Lyu, Kangjia

2018-05-01

This thesis can be viewed as two parts. The first part focuses on performance analysis of millimeter wave (mmWave) communications. We investigate how the interference behaves in the outdoor mesh network operating at 60-GHz when block age and shadowing are present using the probability of collision as a metric, under both the protocol model and the physical model. In contrast with results reported in mmWave mesh networks at 60-GHz that advocates that interference has only a marginal effect, our results show that for a short-range link of 100 m, the collision probability gets considerably larger (beyond 0.1) at the signal-to-interference-plus-noise ratio (SINR) of interest (for example, the reference value is chosen as 15 dB for uncoded quadrature phase shift keying (QPSK)). Compensation or compromise should be made in order to maintain a low probability of collision, either by reducing transmitter node density which is to the detriment of the network connectivity, or by switching to a compact linear antenna array with more at-top elements, which places more stringent requirements in device integration techniques. The second part of this thesis focuses on finding the optimal unmanned aerial vehicle (UAV) deployment in the sense that it can maximize over specific network connectivity. We have introduced a connectivity measure based on the commonly used network connectivity metric, which is refered to as global soft connectivity. This measure can be easily extended to account for different propagation models, such as Rayleigh fading and Nakagami fading. It can also be modified to incorporate the link state probability and beam alignment errors in highly directional networks. As can be shown, under the line-of-sight (LOS) and Rayleigh fading assumptions, the optimization regarding the global soft connectivity can be expressed as a weighted sum of the square of link distances between the nodes within the network, namely the ground-to-ground links, the UAV-to-UAV links

Active Site Dynamics in Substrate Hydrolysis Catalyzed by DapE Enzyme and Its Mutants from Hybrid QM/MM-Molecular Dynamics Simulation.

Science.gov (United States)

Dutta, Debodyuti; Mishra, Sabyashachi

2017-07-27

The mechanism of the catalytic hydrolysis of N-succinyl diaminopimelic acid (SDAP) by the microbial enzyme DapE in its wild-type (wt) form as well as three of its mutants (E134D, H67A, and H349A) is investigated employing a hybrid quantum mechanics/molecular mechanics (QM/MM) method coupled with molecular dynamics (MD) simulations, wherein the time evolution of the atoms of the QM and MM regions are obtained from the forces acting on the individual atoms. The free-energy profiles along the reaction coordinates of this multistep hydrolysis reaction process are explored using a combination of equilibrium and nonequilibrium (umbrella sampling) QM/MM-MD simulation techniques. In the enzyme-substrate complexes of wt-DapE and the E134D mutant, nucleophilic attack is found to be the rate-determining step involving a barrier of 15.3 and 21.5 kcal/mol, respectively, which satisfactorily explains the free energy of activation obtained from kinetic experiments in wt-DapE-SDAP (15.2 kcal/mol) and the 3 orders of magnitude decrease in the catalytic activity due to E134D mutation. The catalysis is found to be quenched in the H67A and H349A mutants of DapE due to conformational rearrangement in the active site induced by the absence of the active site His residues that prohibits activation of the catalytic water molecule.

Frequency of postnatal hydronephrosis in infants with a renal anterior–posterior pelvic diameter > 4 mm on midtrimester ultrasound

Directory of Open Access Journals (Sweden)

Ching-Yu Chou

2015-10-01

Results: The study comprised 1310 newborn infants: 684 (52.2% male and 626 (47.8% female. Multivariate analysis showed a right or left prenatal AP renal pelvic diameter > 4 mm was associated with a higher risk of postnatal hydronephrosis compared with a right and left prenatal AP renal pelvic diameter ≤ 4 mm. Boys had a higher risk for postnatal hydronephrosis than girls (odds ratio = 2.42, p  4 mm on midtrimester ultrasound is predictive of postnatal hydronephrosis.

Electromagnetic field and mechanical stress analysis code

International Nuclear Information System (INIS)

1978-01-01

Analysis TEXMAGST is a two stage linear finite element code for the analysis of static magnetic fields in three dimensional structures and associated mechanical stresses produced by the anti J x anti B forces within these structures. The electromagnetic problem is solved in terms of magnetic vector potential A for a given current density anti J as curl 1/μ curl anti A = anti J considering the magnetic permeability as constant. The Coulombian gauge (div anti A = o) was chosen and was implemented through the use of Lagrange multipliers. The second stage of the problem - the calculation of mechanical stresses in the same three dimensional structure is solved by using the same code with few modifications - through a restart card. Body forces anti J x anti B within each element are calculated from the solution of the first stage run and represent the input to the second stage run which will give the solution for the stress problem

50 mm Diameter digital DC/pulse neutron generator for subcritical reactor test

International Nuclear Information System (INIS)

Li Gang; Zhang Zhongshuai; Chi Qian; Liu Linmao

2012-01-01

A 50 mm diameter digital DC/pulse neutron generator was developed with 25 mm ceramic drive-in target neutron tube. It was applied in the subcritical reactor test of China Institute of Atomic Energy (CIAE). The generator can produce neutron in three modes: DC, pulse and multiple pulse. The maximum neutron yield of the generator is 1 × 10 8 n/s, while the maximum pulse frequency is 10 kHz, and the minimum pulse width is 10 μs. As a remote controlled generator, it is small in volume, easy to be connected and controlled. The tested results indicate that penning ion source has the feature of delay time in glow discharge, and it is easier for glow discharge to happen when switching the DC voltage of penning ion source into pulse. According to these two characteristics, the generator has been modified. This improved generator can be used in many other areas including Prompt Gamma Neutron Activation Analysis (PGNAA), neutron testing and experiment.

50 mm Diameter digital DC/pulse neutron generator for subcritical reactor test

Energy Technology Data Exchange (ETDEWEB)

Li Gang; Zhang Zhongshuai [Northeast Normal University, Changchun 130024 (China); Chi Qian [Guang Hua College of Chang Chun University, Changchun 130117 (China); Liu Linmao, E-mail: ll888@nenu.edu.cn [Northeast Normal University, Changchun 130024 (China)

2012-11-01

A 50 mm diameter digital DC/pulse neutron generator was developed with 25 mm ceramic drive-in target neutron tube. It was applied in the subcritical reactor test of China Institute of Atomic Energy (CIAE). The generator can produce neutron in three modes: DC, pulse and multiple pulse. The maximum neutron yield of the generator is 1 Multiplication-Sign 10{sup 8} n/s, while the maximum pulse frequency is 10 kHz, and the minimum pulse width is 10 {mu}s. As a remote controlled generator, it is small in volume, easy to be connected and controlled. The tested results indicate that penning ion source has the feature of delay time in glow discharge, and it is easier for glow discharge to happen when switching the DC voltage of penning ion source into pulse. According to these two characteristics, the generator has been modified. This improved generator can be used in many other areas including Prompt Gamma Neutron Activation Analysis (PGNAA), neutron testing and experiment.

Structure and dynamics of hydrated Fe(II) and Fe(III) ions. Quantum mechanical and molecular mechanical simulations

International Nuclear Information System (INIS)

Remsungnen, T.

2002-11-01

Classical molecular dynamics (MD) and combined em ab initio quantum mechanical/molecular mechanical molecular dynamics (QM/MM-MD) simulations have been performed to investigate structural, dynamical and energetical properties of Fe(II), and Fe(III) transition metal ions in aqueous solution. In the QM/MM-MD simulations the ion and its first hydration sphere were treated at the Hartree-Fock ab initio quantum mechanical level, while ab initio generated pair plus three-body potentials were employed for the remaining system. For the classical MD simulation the pair plus three-body potential were employed for all ion-water interactions. The coordination number of the first hydration shell is 100 % of 6 in both cases. The number of waters in the second hydration shell obtained from classical simulations are 13.4 and 15.1 for Fe(II) and Fe(III), respectively, while QM/MM-MD gives the values of 12.4 and 13.4 for Fe(II) and Fe(III). The energies of hydration obtained from MD and QM/MM-MD for Fe(II) are 520 and 500 kcal/mol, and for Fe(III) 1160 and 1100 kcal/mol respectively. The mean residence times of water in the second shell obtained from QM/MM-MD are 24 and 48 ps for Fe(II) and Fe(III), respectively. In contrast to the data obtained from classical MD simulation, the QM/MM-MD values are all in good agreement with the experimental data available. These investigations and results clearly indicate that many-body effects are essential for the proper description of all properties of the aqueous solution of both Fe(II) and Fe(III) ions. (author)

A quantum mechanical/molecular mechanical study of the hydroxylation of phenol and halogeneted derivatives by phenol hydroxylase

NARCIS (Netherlands)

Ridder, L.; Mulholland, A.J.; Rietjens, I.M.C.M.; Vervoort, J.

2000-01-01

A combined quantum mechanical and molecular mechanical (QM/MM) method (AM1/CHARMM) was used to investigate the mechanism of the aromatic hydroxylation of phenol by a flavin dependent phenol hydroxylase (PH), an essential reaction in the degradation of a wide range of aromatic compounds. The model

[Three dimensional finite element analysis of maxillary anterior teeth retraction with micro-implant anchorage and sliding mechanics].

Science.gov (United States)

Zhang, Yi; Zhang, Lei; Fan, Yu-bo; Song, Jin-lin; Deng, Feng

2009-10-01

To investigate the biomechanical effects of micro-implant anchorage technique with sliding mechanics on maxillary anterior teeth retraction under different implant insertion heights and different retraction hook heights. The three dimensional finite element model of maxillary anterior teeth retraction force system was constructed with CT scanning and MIMICS software and the relationships between brackets, teeth, wire and micro-implant were simulating the clinical factions. Then the initial tooth displacement was calculated when the insertion heights were 4 mm and 8 mm and the retraction hook heights were 1, 4, 7, 10 mm respectively. With retraction hook height added, the anterior teeth movement changed from lingual crown tipping to labial crown tipping and the intrusion movement was more apparent when the micro-implant was inserted in a higher location. The ideal teeth movement control could be achieved by different insertion heights of micro-implant and different retraction hook heights in straight wire retraction force system.

A CFD model for analysis of performance, water and thermal distribution, and mechanical related failure in PEM fuel cells

Directory of Open Access Journals (Sweden)

Maher A.R. Sadiq Al-Baghdadi

2016-07-01

Full Text Available This paper presents a comprehensive three–dimensional, multi–phase, non-isothermal model of a Proton Exchange Membrane (PEM fuel cell that incorporates significant physical processes and key parameters affecting the fuel cell performance. The model construction involves equations derivation, boundary conditions setting, and solution algorithm flow chart. Equations in gas flow channels, gas diffusion layers (GDLs, catalyst layers (CLs, and membrane as well as equations governing cell potential and hygro-thermal stresses are described. The algorithm flow chart starts from input of the desired cell current density, initialization, iteration of the equations solution, and finalizations by calculating the cell potential. In order to analyze performance, water and thermal distribution, and mechanical related failure in the cell, the equations are solved using a computational fluid dynamic (CFD code. Performance analysis includes a performance curve which plots the cell potential (Volt against nominal current density (A/cm2 as well as losses. Velocity vectors of gas and liquid water, liquid water saturation, and water content profile are calculated. Thermal distribution is then calculated together with hygro-thermal stresses and deformation. The CFD model was executed under boundary conditions of 20°C room temperature, 35% relative humidity, and 1 MPA pressure on the lower surface. Parameters values of membrane electrode assembly (MEA and other base conditions are selected. A cell with dimension of 1 mm x 1 mm x 50 mm is used as the object of analysis. The nominal current density of 1.4 A/cm2 is given as the input of the CFD calculation. The results show that the model represents well the performance curve obtained through experiment. Moreover, it can be concluded that the model can help in understanding complex process in the cell which is hard to be studied experimentally, and also provides computer aided tool for design and optimization of PEM

Enhancement of Mechanical Properties of Extruded Mg-9Al-1Zn-1MM-0.7CaO-0.3Mn Alloy Through Pre-aging Treatment

Science.gov (United States)

Jeong, Seok Hoan; Kim, Yong Joo; Kong, Kyung Ho; Cho, Tae Hee; Kim, Young Kyun; Lim, Hyun Kyu; Kim, Won Tae; Kim, Do Hyang

2018-03-01

The effect of pre-aging treatment before extrusion has been investigated in Mg-9.0Al-1.0Zn-1MM-0.7CaO-0.3Mn alloy. The as-cast microstructure consists of α-Mg dendrite with secondary solidification phase particles, (Mg, Al)2Ca, β-Mg17Al12 and Al11RE3 at the inter-dendritic region. After extrusion, β-Mg17Al12 precipitates are present, but higher density and more homogeneous distribution in pre-aged alloy. In addition, μm-scale banded bulk β-Mg17Al12 particles are generated during extrusion. Al11RE3 particles are broken into small particles, and are aligned along the extrusion direction. (Mg, Al)2Ca particles are only slightly elongated along the extrusion direction, providing stronger particle stimulated nucleation (PSN) effect by severe deformation during extrusion. The mechanical properties can be significantly enhanced by introducing pre-aging treatment, i.e. β-Mg17Al12 precipitates provide grain refining and strengthening effects and (Mg, Al)2Ca particles provide PSN effect.

Insights into the Reaction Mechanism of Aromatic Ring Cleavage by Homogentisate Dioxygenase: A Quantum Mechanical/Molecular Mechanical Study.

Science.gov (United States)

Qi, Yue; Lu, Jiarui; Lai, Wenzhen

2016-05-26

To elucidate the reaction mechanism of the ring cleavage of homogentisate by homogentisate dioxygenase, quantum mechanical/molecular mechanical (QM/MM) calculations were carried out by using two systems in different protonation states of the substrate C2 hydroxyl group. When the substrate C2 hydroxyl group is ionized (the ionized pathway), the superoxo attack on the substrate is the rate-limiting step in the catalytic cycle, with a barrier of 15.9 kcal/mol. Glu396 was found to play an important role in stabilizing the bridge species and its O-O cleavage product by donating a proton via a hydrogen-bonded water molecule. When the substrate C2 hydroxyl group is not ionized (the nonionized pathway), the O-O bond cleavage of the bridge species is the rate-limiting step, with a barrier of 15.3 kcal/mol. The QM/MM-optimized geometries for the dioxygen and alkylperoxo complexes using the nonionized model (for the C2 hydroxyl group) are in agreement with the experimental crystal structures, suggesting that the C2 hydroxyl group is more likely to be nonionized.

Co-simulation of Six DOF Wire Driven Parallel Mechanism Based on ADAMS and Matlab

Directory of Open Access Journals (Sweden)

Tang Aofei

2015-01-01

Full Text Available The dynamic model of the 6 DOF Wire Driven Parallel Mechanism (WDPM system is introduced. Based on MATLAB system, the simulation of the inverse dynamic model is achieved. According to the simulation result, the mechanical model for the WDPM system is reasonable. Using ADAMS system, the dynamic model of the virtual prototype is verified by the simulation analysis. The combined control model based on ADAMS/Simulink is derived. The WDPM control system is designed with MATLAB/Simulink. The torque control method is selected for the outer ring and the PD control method for the inner ring. Combined with the ADAMS control model and control law design, the interactive simulation analysis of the WDPM system is completed. According to the simulation results of the spatial circle tracking and line tracking at the end of the moving platform, the tracking error can be reduced by the designed control algorithm. The minimum tracking error is 0.2 mm to 0.3 mm. Therefore, the theoretical foundation for designing hardware systems of the WDPM control system is established.

Dynamic response analysis as a tool for investigating transport mechanisms

International Nuclear Information System (INIS)

Dudok de Wit, Th.; Joye, B.; Lister, J.B.; Moret, J.M.

1990-01-01

Dynamic response analysis provides an attractive method for studying transport mechanisms in tokamak plasmas. The analysis of the radial response has already been widely used for heat and particle transport studies. The frequency dependence of the dynamic response, which is often omitted, reveals further properties of the dominant transport mechanisms. Extended measurements of the soft X-ray emission were carried out on the TCA tokamak in order to determine the underlying transport processes. (author) 5 refs., 2 figs

End design of the SSC 58 mm High Gradient Quadrupole

International Nuclear Information System (INIS)

Caspi, S.

1992-01-01

The ''end'' design of the High Gradient Quad. was done with consideration to the integrated field harmonics, the iron contribution, and the maximum field at the conductor. Magnetic analysis was done on the return end only, however the physical dimension of the lead end were determined as well. Using the cross-section of the windings and Cook's program BEND, we generated the physical end windings around the return end. Placing a single wire at the center of each turn the integrated gradient was computed and iterating on the end block spacers the integrated harmonics minimized. The final geometry was then used for more, extensive calculations, such as the field at the conductor and the 3D field harmonics. For this detailed calculation we have placed a single line current at the center of each strand and included the iron contribution (μ = ∞), see Appendix C. With the termination of the iron serving as a reference, the maximum length of the inner and outer layers are 182 mm and 215 mm respectively. The magnetic length of the end was computed from the gradient function A 2 and was found to be 142 mm. In reality we expect the physical length of the end to be somewhat larger, however this should have little or no effect on the magnetic length. The gradient in the straight section is 212.44 T/m at 7000 A and the integrated value of the gradient is -3.01665 E5 (G) in the end region marked by the magnetic length of the end. The respective integrated harmonics for the end 12 pole and 20 pole are -10.6658 (G/CM 4 ) and 0.7279 (G/cm 8 ) corresponding to b 6 = 0.351 , b 10 = -0.024 units. The above was computed from the values of A 2 , A 6 , and A 10

Quantum chemical approaches: semiempirical molecular orbital and hybrid quantum mechanical/molecular mechanical techniques.

Science.gov (United States)

Bryce, Richard A; Hillier, Ian H

2014-01-01

The use of computational quantum chemical methods to aid drug discovery is surveyed. An overview of the various computational models spanning ab initio, density function theory, semiempirical molecular orbital (MO), and hybrid quantum mechanical (QM)/molecular mechanical (MM) methods is given and their strengths and weaknesses are highlighted, focussing on the challenge of obtaining the accuracy essential for them to make a meaningful contribution to drug discovery. Particular attention is given to hybrid QM/MM and semiempirical MO methods which have the potential to yield the necessary accurate predictions of macromolecular structure and reactivity. These methods are shown to have advanced the study of many aspects of substrate-ligand interactions relevant to drug discovery. Thus, the successful parametrization of semiempirical MO methods and QM/MM methods can be used to model noncovalent substrate-protein interactions, and to lead to improved scoring functions. QM/MM methods can be used in crystal structure refinement and are particularly valuable for modelling covalent protein-ligand interactions and can thus aid the design of transition state analogues. An extensive collection of examples from the areas of metalloenzyme structure, enzyme inhibition, and ligand binding affinities and scoring functions are used to illustrate the power of these techniques.

Feasibility of converting hi-speed processor for processing Kodak film types 7381/7271 (16mm) and 5381/5271 (35mm) using Kodak ECP chemistry

Science.gov (United States)

Weinstein, M. S.

1974-01-01

Testing conducted to determine the feasibility of converting the 16/35/70 hi-speed processor to process Kodak film types 7381/7271 (16mm) and 5381/5271 (35mm) color negative films using Kodak ECP chemistry is described.

Design, Modelling and Teleoperation of a 2 mm Diameter Compliant Instrument for the da Vinci Platform.

Science.gov (United States)

Francis, P; Eastwood, K W; Bodani, V; Looi, T; Drake, J M

2018-05-07

This work explores the feasibility of creating and accurately controlling an instrument for robotic surgery with a 2 mm diameter and a three degree-of-freedom (DoF) wrist which is compatible with the da Vinci platform. The instrument's wrist is composed of a two DoF bending notched-nitinol tube pattern, for which a kinematic model has been developed. A base mechanism for controlling the wrist is designed for integration with the da Vinci Research Kit. A basic teleoperation task is successfully performed using two of the miniature instruments. The performance and accuracy of the instrument suggest that creating and accurately controlling a 2 mm diameter instrument is feasible and the design and modelling proposed in this work provide a basis for future miniature instrument development.

Design and construction of a one-metre model of the 70 mm aperture quadrupole for the LHC low-β insertions

International Nuclear Information System (INIS)

Ostojic, R.; Taylor, T.M.; Kirby, G.A.

1994-01-01

In order to achieve high field quality and low current rating of the 250 T/m quadrupoles for the LHC low-β insertions, a design based on a graded four-layer coil with an aperture of 70 mm, wound from NbTi conductor cooled at 1.8 K, has been proposed. Its mechanical structure is based on the collar-spacer concept, where a thin collar serves for coil assembly only. The iron yoke has both important magnetic and structural functions, since the magnetic forces are taken by the rigidity of the iron lamination pack. The coil and cable parameters are derived for this particular structure, and the results of the structural analysis of the magnet are presented. A one-meter model of the quadrupole is presently under construction; its features are described and some initial cable tests reported

A positron tomograph with 600 BGO crystals and 2.6 mm resolution

International Nuclear Information System (INIS)

Derenzo, S.E.; Huesman, R.H.; Cahoon, J.L.; Geyer, A.B.; Moses, W.W.; Uber, D.C.; Vuletich, T.; Budinger, T.F.

1988-01-01

The authors describe the imaging performance of the Donner 600-Crystal Positron Tomograph, a single 60 cm diam ring of 3 mm wide bismuth germanate (BGO) crystals coupled individually to 14 mm phototubes. With a pulse height threshold of 200 keV and a slice thickness of 5 mm, the sensitivity is 7024 events/sec per μCi/ml in a 20 cm cylinder of water. The measured rates for 18 μCi/ml are 95,000 trues/sec plus 20,000 random/sec. A 0.3 mm diam /sup 22/Na line source near the center of the tomograph has a circular point spread function (PSF) with a full-width at half-maximum (fwhm) of 2.6 mm. At 5 cm from the center the PSF is elliptical with a fwhm of 2.7 mm tangential x 3.2 mm radial. At 10 cm the PSF has a fwhm of 2.8 mm tangential x 4.8 mm radial. Attenuation data are accumulated with a 20 mCi /sup 68/Ge orbiting transmission source and 100 million coincident events are collected in 200 sec

An adaptive quantum mechanics/molecular mechanics method for the infrared spectrum of water: incorporation of the quantum effect between solute and solvent.

Science.gov (United States)

Watanabe, Hiroshi C; Banno, Misa; Sakurai, Minoru

2016-03-14

Quantum effects in solute-solvent interactions, such as the many-body effect and the dipole-induced dipole, are known to be critical factors influencing the infrared spectra of species in the liquid phase. For accurate spectrum evaluation, the surrounding solvent molecules, in addition to the solute of interest, should be treated using a quantum mechanical method. However, conventional quantum mechanics/molecular mechanics (QM/MM) methods cannot handle free QM solvent molecules during molecular dynamics (MD) simulation because of the diffusion problem. To deal with this problem, we have previously proposed an adaptive QM/MM "size-consistent multipartitioning (SCMP) method". In the present study, as the first application of the SCMP method, we demonstrate the reproduction of the infrared spectrum of liquid-phase water, and evaluate the quantum effect in comparison with conventional QM/MM simulations.

Analytical kinematics analysis and synthesis of planar mechanisms

CERN Document Server

Gans, Deborah

2013-01-01

Using computational techniques and a complex variable formulation, this book teaches the student of kinematics to handle increasingly difficult problems in both the analysis and design of mechanisms all based on the fundamental loop closure equation.

Investigation about the influence of the mechanical properties of lead core and brass jacket of a NATO 7.62 mm ball bullet in numerical simulations of ballistic impacts

Directory of Open Access Journals (Sweden)

Scapin M.

2012-08-01

Full Text Available In the present work a validated numerical approach has been used in order to build a robust and reliable FE model of the impact of a NATO 7.62 mm ball bullet, against an aluminium transmission shaft. The bullet is a full metal jacket type, with a lead alloy core and a brass jacket. Target shaft is made by an Al6061-T6 aluminium alloy. According to the soft core (lead alloy of the bullet, most effort has been spent in order to evaluate the effect of bullet materials mechanical properties on the numerical results. Numerical analyses, carried out using the non-linear dynamic finite element solver Abaqus∖Explicit 6.10, have been performed focusing on core and jacket material behaviour (target material, Al6061-T6, has been previously calibrated by the authors. Thus numerical analyses have been performed considering for the mechanical behaviour of the bullet both a simplified approach (as reported in literature and new material data (with strain rate effect obtained by means of experimental tests on the two materials (lead and brass with specimens cut directly from the bullet. Finally the results of the analyses have been compared with real experimental ballistic tests.

Analysis on MM5 predictions at Sriharikota during northeast ...

Indian Academy of Sciences (India)

of objective analysis system using radiosonde observations, surface observations and Kalpana-1 satellite derived Atmospheric ... to take go/no-go decision for the planned activities. For this ... Methodology and data used ... tors, i.e., water vapour winds and cloud motion ..... discussed in earlier sections is supported by a sta-.

ALMA REVEALS THE ANATOMY OF THE mm-SIZED DUST AND MOLECULAR GAS IN THE HD 97048 DISK

Energy Technology Data Exchange (ETDEWEB)

Walsh, Catherine; Maud, Luke T. [Leiden Observatory, Leiden University, P.O. Box 9531, 2300 RA Leiden (Netherlands); Juhász, Attila [Institute of Astronomy, University of Cambridge, Madingley Road, Cambridge CB3 0HA (United Kingdom); Meeus, Gwendolyn [Departamento de Física Teórica, Universidad Autonoma de Madrid, Campus Cantoblanco, E-28049 Madrid (Spain); Dent, William R. F. [Joint ALMA Observatory (JAO), Alonso de Córdova 3107, Vitacura, Santiago (Chile); Aikawa, Yuri [Center for Computer Sciences, University of Tsukuba, 305-8577 Tsukuba (Japan); Millar, Tom J. [School of Mathematics and Physics, Queen’s University Belfast, University Road, Belfast BT7 1NN (United Kingdom); Nomura, Hideko, E-mail: cwalsh@strw.leidenuniv.nl, E-mail: c.walsh1@leeds.ac.uk [Department of Earth and Planetary Science, Tokyo Institute of Technology, 2-12-1 Ookayama, Meguro-ku, 152-8551 Tokyo (Japan)

2016-11-10

Transitional disks show a lack of excess emission at infrared wavelengths due to a large dust cavity, that is often corroborated by spatially resolved observations at ∼ mm wavelengths. We present the first spatially resolved ∼ mm-wavelength images of the disk around the Herbig Ae/Be star, HD 97048. Scattered light images show that the disk extends to ≈640 au. ALMA data reveal a circular-symmetric dusty disk extending to ≈350 au, and a molecular disk traced in CO J = 3-2 emission, extending to ≈750 au. The CO emission arises from a flared layer with an opening angle ≈30°–40°. HD 97048 is another source for which the large (∼ mm-sized) dust grains are more centrally concentrated than the small (∼ μ m-sized) grains and molecular gas, likely due to radial drift. The images and visibility data modeling suggest a decrement in continuum emission within ≈50 au, consistent with the cavity size determined from mid-infrared imaging (34 ± 4 au). The extracted continuum intensity profiles show ring-like structures with peaks at ≈50, 150, and 300 au, with associated gaps at ≈100 and 250 au. This structure should be confirmed in higher-resolution images (FWHM ≈ 10–20 au). These data confirm the classification of HD 97048 as a transitional disk that also possesses multiple ring-like structures in the dust continuum emission. Additional data are required at multiple and well-separated frequencies to fully characterize the disk structure, and thereby constrain the mechanism(s) responsible for sculpting the HD 97048 disk.

ALMA Reveals the Anatomy of the mm-sized Dust and Molecular Gas in the HD 97048 Disk

Science.gov (United States)

Walsh, Catherine; Juhász, Attila; Meeus, Gwendolyn; Dent, William R. F.; Maud, Luke T.; Aikawa, Yuri; Millar, Tom J.; Nomura, Hideko

2016-11-01

Transitional disks show a lack of excess emission at infrared wavelengths due to a large dust cavity, that is often corroborated by spatially resolved observations at ˜ mm wavelengths. We present the first spatially resolved ˜ mm-wavelength images of the disk around the Herbig Ae/Be star, HD 97048. Scattered light images show that the disk extends to ≈640 au. ALMA data reveal a circular-symmetric dusty disk extending to ≈350 au, and a molecular disk traced in CO J = 3-2 emission, extending to ≈750 au. The CO emission arises from a flared layer with an opening angle ≈30°-40°. HD 97048 is another source for which the large (˜ mm-sized) dust grains are more centrally concentrated than the small (˜μm-sized) grains and molecular gas, likely due to radial drift. The images and visibility data modeling suggest a decrement in continuum emission within ≈50 au, consistent with the cavity size determined from mid-infrared imaging (34 ± 4 au). The extracted continuum intensity profiles show ring-like structures with peaks at ≈50, 150, and 300 au, with associated gaps at ≈100 and 250 au. This structure should be confirmed in higher-resolution images (FWHM ≈ 10-20 au). These data confirm the classification of HD 97048 as a transitional disk that also possesses multiple ring-like structures in the dust continuum emission. Additional data are required at multiple and well-separated frequencies to fully characterize the disk structure, and thereby constrain the mechanism(s) responsible for sculpting the HD 97048 disk.

ALMA REVEALS THE ANATOMY OF THE mm-SIZED DUST AND MOLECULAR GAS IN THE HD 97048 DISK

International Nuclear Information System (INIS)

Walsh, Catherine; Maud, Luke T.; Juhász, Attila; Meeus, Gwendolyn; Dent, William R. F.; Aikawa, Yuri; Millar, Tom J.; Nomura, Hideko

2016-01-01

Transitional disks show a lack of excess emission at infrared wavelengths due to a large dust cavity, that is often corroborated by spatially resolved observations at ∼ mm wavelengths. We present the first spatially resolved ∼ mm-wavelength images of the disk around the Herbig Ae/Be star, HD 97048. Scattered light images show that the disk extends to ≈640 au. ALMA data reveal a circular-symmetric dusty disk extending to ≈350 au, and a molecular disk traced in CO J = 3-2 emission, extending to ≈750 au. The CO emission arises from a flared layer with an opening angle ≈30°–40°. HD 97048 is another source for which the large (∼ mm-sized) dust grains are more centrally concentrated than the small (∼ μ m-sized) grains and molecular gas, likely due to radial drift. The images and visibility data modeling suggest a decrement in continuum emission within ≈50 au, consistent with the cavity size determined from mid-infrared imaging (34 ± 4 au). The extracted continuum intensity profiles show ring-like structures with peaks at ≈50, 150, and 300 au, with associated gaps at ≈100 and 250 au. This structure should be confirmed in higher-resolution images (FWHM ≈ 10–20 au). These data confirm the classification of HD 97048 as a transitional disk that also possesses multiple ring-like structures in the dust continuum emission. Additional data are required at multiple and well-separated frequencies to fully characterize the disk structure, and thereby constrain the mechanism(s) responsible for sculpting the HD 97048 disk.

Nonlinear analysis of collapse mechanism in superstructure vehicle

Science.gov (United States)

Nor, M. K. Mohd; Ho, C. S.; Ma'at, N.

2017-04-01

The EU directive 2001/85/EC is an official European text which describes the specifications for "single deck class II and III vehicles" required to be approved by the regulation UN/ECE no.66 (R66). To prevent the catastrophic consequences by occupant during an accident, the Malaysian government has reinforced the same regulation upon superstructure construction. This paper discusses collapse mechanism analysis of a superstructure vehicle using a Crash D nonlinear analysis computer program based on this regulation. The analysis starts by hand calculation to define the required energy absorption by the chosen structure. Simple calculations were then performed to define the weakest collapse mechanism after undesirable collapse modes are eliminated. There are few factors highlighted in this work to pass the regulation. Using the selected cross section, Crash D simulation showed a good result. Generally, the deformation is linearly correlates to the energy absorption for the structure with low stiffness. Failure of critical members such as vertical lower side wall must be avoided to sustain safety of the passenger compartment and prevent from severe and fatal injuries to the trapped occupant.

Udtrækning af 10 mm ankerbolte

DEFF Research Database (Denmark)

Hansen, Lars Pilegaard

Denne rapport beskriver forsøg med udtrækning af 10 mm ankerbolte udført af Laboratoriet for Bærende Konstruktioner, Instituttet for Bygningsteknik, Aalborg Universitet. Forsøgene blev udført d. 19. og 21. juni 2001. Forsøgene blev udført dels på Hjørring Sygehus og dels på Laboratoriet.......Denne rapport beskriver forsøg med udtrækning af 10 mm ankerbolte udført af Laboratoriet for Bærende Konstruktioner, Instituttet for Bygningsteknik, Aalborg Universitet. Forsøgene blev udført d. 19. og 21. juni 2001. Forsøgene blev udført dels på Hjørring Sygehus og dels på Laboratoriet....

Kinematic Analysis and Performance Evaluation of Novel PRS Parallel Mechanism

Science.gov (United States)

Balaji, K.; Khan, B. Shahul Hamid

2018-02-01

In this paper, a 3 DoF (Degree of Freedom) novel PRS (Prismatic-Revolute- Spherical) type parallel mechanisms has been designed and presented. The combination of striaght and arc type linkages for 3 DOF parallel mechanism is introduced for the first time. The performances of the mechanisms are evaluated based on the indices such as Minimum Singular Value (MSV), Condition Number (CN), Local Conditioning Index (LCI), Kinematic Configuration Index (KCI) and Global Conditioning Index (GCI). The overall reachable workspace of all mechanisms are presented. The kinematic measure, dexterity measure and workspace analysis for all the mechanism have been evaluated and compared.

Mechanical performance of cervical intervertebral body fusion devices: A systematic analysis of data submitted to the Food and Drug Administration.

Science.gov (United States)

Peck, Jonathan H; Sing, David C; Nagaraja, Srinidhi; Peck, Deepa G; Lotz, Jeffrey C; Dmitriev, Anton E

2017-03-21

Cervical intervertebral body fusion devices (IBFDs) are utilized to provide stability while fusion occurs in patients with cervical pathology. For a manufacturer to market a new cervical IBFD in the United States, substantial equivalence to a cervical IBFD previously cleared by FDA must be established through the 510(k) regulatory pathway. Mechanical performance data are typically provided as part of the 510(k) process for IBFDs. We reviewed all Traditional 510(k) submissions for cervical IBFDs deemed substantially equivalent and cleared for marketing from 2007 through 2014. To reduce sources of variability in test methods and results, analysis was restricted to cervical IBFD designs without integrated fixation, coatings, or expandable features. Mechanical testing reports were analyzed and results were aggregated for seven commonly performed tests (static and dynamic axial compression, compression-shear, and torsion testing per ASTM F2077, and subsidence testing per ASTM F2267), and percentile distributions of performance measurements were calculated. Eighty-three (83) submissions met the criteria for inclusion in this analysis. The median device yield strength was 10,117N for static axial compression, 3680N for static compression-shear, and 8.6Nm for static torsion. Median runout load was 2600N for dynamic axial compression, 1400N for dynamic compression-shear, and ±1.5Nm for dynamic torsion. In subsidence testing, median block stiffness (Kp) was 424N/mm. The mechanical performance data presented here will aid in the development of future cervical IBFDs by providing a means for comparison for design verification purposes. Published by Elsevier Ltd.

Piezoelectric ultrasonic micromotor with 1.5 mm diameter.

Science.gov (United States)

Dong, Shuxiang; Lim, Siak P; Lee, Kwork H; Zhang, Jingdong; Lim, Leong C; Uchino, Kenji

2003-04-01

A piezoelectric ultrasonic micromotor has been developed using a lead zirconate titanate (PZT) ceramic/metal composite tube stator that was 1.5 mm in diameter and 7 mm in length. The micromotor was operated in its first bending vibration mode (approximately 70 kHz), producing speeds from hundreds to over 2000 rpm in both rotational directions. The maximum torque-output was 45 microN-m, which is far superior to previous PZT thin film-based micromotors. This micromotor showed good reliability and stability for more than 300 hours of continued operation.

Influence of oil on flow condensation heat transfer of R410A inside 4.18 mm and 1.6 mm inner diameter horizontal smooth tubes

Energy Technology Data Exchange (ETDEWEB)

Huang, Xiangchao; Ding, Guoliang; Hu, Haitao; Zhu, Yu.; Peng, Hao [Institute of Refrigeration and Cryogenics, Shanghai Jiaotong University, Shanghai 200240 (China); Gao, Yifeng [International Copper Association Shanghai Office, Shanghai 200020 (China); Deng, Bin [Institute of Heat Transfer Technology, Golden Dragon Precise Copper Tube Group Inc., Shanghai 200135 (China)

2010-01-15

The influence of oil on condensation heat transfer of R410A inside 4.18 mm and 1.6 mm inner diameter horizontal smooth tubes is investigated experimentally. The experimental condensing temperature is 40 C, and nominal oil concentration range is from 0% to 5%. The test results indicate that the presence of oil deteriorates the heat transfer, and the deterioration effect becomes obvious with the increase of oil concentration. At oil concentration of 5%, the heat transfer coefficient decreases by maximum 24.9% and 28.5% for 4.18 mm and 1.6 mm tubes, respectively. A new correlation for heat transfer coefficients of R410A-oil mixture flow condensation inside smooth tubes is proposed, which agrees with all the experimental data within a deviation of -30% {proportional_to} +20%. (author)

The effects of post-treatments and temperature on recovering the methane potential of > 2 mm solid fraction of digested cow manure

DEFF Research Database (Denmark)

Kaparaju, Prasad Laxmi-Narasimha; Rintala, J.A.

2005-01-01

The effects of thermal and chemical treatments, mechanical maceration and freezing and thawing on recovering the remaining methane potential of the > 2 mm solid fraction of digested cow manure - which accounted for 30% of the original potential of digested cow manure - were studied in laboratory...

Thermal stress analysis and thermo-mechanical fatigue for gas turbine blade

International Nuclear Information System (INIS)

Hyun, J. S.; Kim, B. S.; Kang, M. S.; Ha, J. S.; Lee, Y. S.

2002-01-01

The numerical analysis for gas turbine blades were carried out under several conditions by compounding temperature field, velocity field, thermal conduction of blade, and cooling heat transfer. The three types of 1,100 deg. C class 1st-stage gas turbine blades were analyzed. The analysis results are applied to the study on evaluating the remaining life for thermo-mechanical fatigue life. The thermo-mechanical fatigue experiments under out-of-phase and in-phase have been performed. The physical-based life prediction models which considered the contribution of different damage mechanisms have been applied. These models were applied to the temperature and strain rate dependences of isothermal cycling fatigue lives, and the strain-temperature history effect on the thermo-mechanical fatigue lives

Quantifying the mechanism of phosphate monoester hydrolysis in aqueous solution by evaluating the relevant ab initio QM/MM free-energy surfaces.

Science.gov (United States)

Plotnikov, Nikolay V; Prasad, B Ram; Chakrabarty, Suman; Chu, Zhen T; Warshel, Arieh

2013-10-24

Understanding the nature of the free-energy surfaces for phosphate hydrolysis is a prerequisite for understanding the corresponding key chemical reactions in biology. Here, the challenge has been to move to careful ab initio QM/MM (QM(ai)/MM) free-energy calculations, where obtaining converging results is very demanding and computationally expensive. This work describes such calculations, focusing on the free-energy surface for the hydrolysis of phosphate monoesters, paying special attention to the comparison between the one water (1W) and two water (2W) paths for the proton-transfer (PT) step. This issue has been explored before by energy minimization with implicit solvent models and by nonsystematic QM/MM energy minimization, as well as by nonsystematic free-energy mapping. However, no study has provided the needed reliable 2D (3D) surfaces that are necessary for reaching concrete conclusions. Here we report a systematic evaluation of the 2D (3D) free-energy maps for several relevant systems, comparing the results of QM(ai)/MM and QM(ai)/implicit solvent surfaces, and provide an advanced description of the relevant energetics. It is found that the 1W path for the hydrolysis of the methyl diphosphate (MDP) trianion is 6-9 kcal/mol higher than that the 2W path. This difference becomes slightly larger in the presence of the Mg(2+) ion because this ion reduces the pKa of the conjugated acid form of the phosphate oxygen that accepts the proton. Interestingly, the BLYP approach (which has been used extensively in some studies) gives a much smaller difference between the 1W and 2W activation barriers. At any rate, it is worth pointing out that the 2W transition state for the PT is not much higher that the common plateau that serves as the starting point of both the 1W and 2W PT paths. Thus, the calculated catalytic effects of proteins based on the 2W PT mechanistic model are not expected to be different from the catalytic effects predicted using the 1W PT mechanistic

Magnetometer Data recovered from 35mm film

Data.gov (United States)

National Oceanic and Atmospheric Administration, Department of Commerce — The L57 CDMP recovery project takes magnetometer data on 35mm film stored at the archive's climate controlled warehouse and digitizes them.

Effects of thermal - mechanical treatment in the creep - and tensile properties of niobium at high temperature

International Nuclear Information System (INIS)

Botta Filho, W.J.; Pinatti, Dyonisio G.

1981-01-01

Mechanical behavior of Nb at high temperature was studied based upon the samples morfology. The samples were obtainned after thermal mechanical treatment of 50mm diameter and 250mm length ingot produced by electron beam vacuum. A lot of the samples was tensile tested as a function of temperature showing small interstitials solute effect and a matrix hardened probably by substitutionals. Other lot was creep tested at homologous temperature of 0,34 and stress between 80 and 120 MPa. The results of these tests were analysed as a function of the sample morfology and showed a dependence of the percentage of recrystalization and of the grain size on the minimum creep rate. The fracture analysis showed significant effect of the oxygen content although it didn't contribute to the creep results. (Author) [pt

Structural and mechanical properties of a giomer-based bulk fill restorative in different curing conditions

Directory of Open Access Journals (Sweden)

Mustafa Sarp Kaya

2018-01-01

Full Text Available ABSTRACT Objective: The main goal of this study was to compare the polymerization degree of bulk-fill giomer resin cured with three different light-curing units (LCUs: a polywave third-generation (Valo; a monowave (DemiUltra: DU; and a second-generation LED (Optima 10: Opt LCUs by using structural and mechanical properties. Material and methods: Giomer samples of 2 and 4 mm cured with three LCUs were employed in vitro analysis. The degree of curing (DC% was determined with Fourier-Transform Infrared Spectroscopy (FTIR. Microstructural features were observed with scanning electron microscopy (SEM. Flexural strength (FS, compression strength (CS, elastic modulus and fracturing strain were determined for mechanical properties. Surface microhardness (SMH values were also measured. Oneway ANOVA, two-way analysis of variance and Tukey multiple comparison tests were used for statistically analyzing the FS and SMH. Results: DC% values were 58.2, 47.6, and 39.7 for the 2 mm samples cured with DU, Opt., and Valo LCUs, respectively. DC% values of the 4 mm samples were 50.4, 44.6, and 38.2 for DU, Opt, and Valo, respectively. SMH values were Valo, Optmm, and DU, Valomm depth. Giomer samples cured with Opt and DU exhibited higher FS values than Valo. CS values were similar but compressive modulus and fracturing strain (% varied depending on the curing protocol. Conclusions: Based on the results, it can be concluded that curing device and protocol strongly affect crosslinking reactions and thus DC%, SMH, compressive modulus and strain at break values. Consequently, it can be deduced that curing protocol is possibly the most important parameter for microstructure formation of highly-filled composite restoratives because it may bring some structural defects and physical frailties on restorations due to lower degree of polymerization.

PHYSIOLOGICAL QUALITY OF SOYBEAN SEEDS UNDER MECHANICAL INJURIES CAUSED BY COMBINES

OpenAIRE

FÁBIO PALCZEWSKI PACHECO; LÚCIA HELENA PEREIRA NÓBREGA; GISLAINE PICOLLO DE LIMA; MÁRCIA SANTORUM; WALTER BOLLER; LORIVAN FORMIGHIERI

2015-01-01

The mechanical harvesting causes injuries on seeds and may affect their quality. Different threshing mechanisms and their adjustments may also affect the intensity of impacts that machines cause on seeds. So, this study aimed at diagnosing and evaluating the effect of two combines: the first one with a threshing system of axial flow and the other one with a threshing system of tangential flow, under adjustments of concave opening (10 mm, 30 mm and 10 mm for a combine with axial ...

SSC 50 MM collider dipole cryostat single tube support post conceptual design and analysis

International Nuclear Information System (INIS)

Nicol, T.H.

1992-01-01

Superconducting Super Collider (SSC) dipole magnet cold masses are connected to the cryostat vacuum vessel at five places equally spaced along their length. Five supports limit sag of the cold assembly due to its own weight to a level consistent with the final magnet alignment specifications. The design essentially consists of two composite tubes nested within each other as a means of maximizing the thermal path length. In addition it provides an ideal way to utilize materials best suited for the temperature range over which they must operate. Filament wound S-glass is used between 300K and 80K. Filament wound graphite fiber is used between 80K and 20K and between 20K and 4.5K. S-glass is a better thermal performer above approximately 40K. Graphite composites are ideally suited for operation below 40K. The designs for the 50 mm reentrant supports are well documented in the literature. The current design of the reentrant support has two major drawbacks. First, it requires very tight dimensional control on all components; composite tubes and metal attachment parts. Second, it is expensive, with cost being driven by both the tolerance constraints and by a complex assembly procedure. It seems clear that production magnets will require a support structure which is considerably less expensive than that which is currently used. It seems clear that a design alternate for reentrant support posts will be required for production dipoles primarily due to their cost. It seems less clear that injection molded composite materials are the ideal choice. This report describes the conceptual design for a support post whose function is identical to that of the current reentrant design, which requires very few modifications to surrounding cryostat components, is thermally equivalent to the current 50 mm support post, and is nearly equivalent structurally

Deniss Karpak piirdus MM-il 26. kohaga

Index Scriptorium Estoniae

2008-01-01

Vt. ka Linnaleht : Tallinn : na russkom jazõke, Linnaleht : Tartu 13. veebr., lk. 6. Austraalias Terrigalis purjetamise Laser-klassi MM-il lõpetas Deniss Karpak 26. kohal. Vt. ka Linnaleht : Tartu 14.veebr.

Investigation of the CH3Cl + CN(-) reaction in water: Multilevel quantum mechanics/molecular mechanics study.

Science.gov (United States)

Xu, Yulong; Zhang, Jingxue; Wang, Dunyou

2015-06-28

The CH3Cl + CN(-) reaction in water was studied using a multilevel quantum mechanics/molecular mechanics (MM) method with the multilevels, electrostatic potential, density functional theory (DFT) and coupled-cluster single double triple (CCSD(T)), for the solute region. The detailed, back-side attack SN2 reaction mechanism was mapped along the reaction pathway. The potentials of mean force were calculated under both the DFT and CCSD(T) levels for the reaction region. The CCSD(T)/MM level of theory presents a free energy activation barrier height at 20.3 kcal/mol, which agrees very well with the experiment value at 21.6 kcal/mol. The results show that the aqueous solution has a dominant role in shaping the potential of mean force. The solvation effect and the polarization effect together increase the activation barrier height by ∼11.4 kcal/mol: the solvation effect plays a major role by providing about 75% of the contribution, while polarization effect only contributes 25% to the activation barrier height. Our calculated potential of mean force under the CCSD(T)/MM also has a good agreement with the one estimated using data from previous gas-phase studies.

Finite Element Analysis of the SciFi-Nomex-Sandwich Panels

CERN Document Server

Schultz von Dratzig, Arndt

2015-01-01

A finite element analysis of the SciFi-Nomex-sandwich panels has been carried out in order to investigate their thermo-mechanical properties. This does not include the cooling of the silicon photomultipliers but is restricted to the panels themselves. Two kinds of panels have been considered: panels with 40 mm thickness and panels with 50 mm thickness. Both versions are equipped with mats of six layers of scintillating fibers. The analyses were carried out for a series of mechanical and thermal loads which might occur during the production or installation of the detector. For both versions the stiffnesses prove to be sufficient and no critical stresses or strains are found.

A new gap separation mechanism for APS insertion devices

International Nuclear Information System (INIS)

Trakhtenberg, E. M.; Tcheskidov, V.; Den Hartog, P. K.; Deriy, B.; Erdmann, M.; Makarov, O.; Moog, E. R.

1999-01-01

A new gap separation mechanism for use with the standard Advanced Photon Source (APS) 3.3-cm-period undulator magnetic structures has been designed and built and the first system has been installed in the APS storage ring. The system allows a minimum magnetic gap of 10 mm for use with the APS 8-mm insertion device vacuum chambers. The mechanism is a bolted steel frame structure with a simple 4-motor mechanical drive train. The control system uses servomotors with incremental rotary encoders and virtual absolute linear encoders

4-mm-diameter three-dimensional imaging endoscope with steerable camera for minimally invasive surgery (3-D-MARVEL).

Science.gov (United States)

Bae, Sam Y; Korniski, Ronald J; Shearn, Michael; Manohara, Harish M; Shahinian, Hrayr

2017-01-01

High-resolution three-dimensional (3-D) imaging (stereo imaging) by endoscopes in minimally invasive surgery, especially in space-constrained applications such as brain surgery, is one of the most desired capabilities. Such capability exists at larger than 4-mm overall diameters. We report the development of a stereo imaging endoscope of 4-mm maximum diameter, called Multiangle, Rear-Viewing Endoscopic Tool (MARVEL) that uses a single-lens system with complementary multibandpass filter (CMBF) technology to achieve 3-D imaging. In addition, the system is endowed with the capability to pan from side-to-side over an angle of [Formula: see text], which is another unique aspect of MARVEL for such a class of endoscopes. The design and construction of a single-lens, CMBF aperture camera with integrated illumination to generate 3-D images, and the actuation mechanism built into it is summarized.

Elucidation of self-induced sloshing occurrence mechanism using numerical analysis

International Nuclear Information System (INIS)

Saeki, Soichi; Madarame, Haruki; Okamoto, Koji; Tanaka, Nobukazu.

1995-01-01

In liquid metal-cooled fast breeder reactors, there is free liquid surface in a reactor vessel and others, and by reducing the size of the reactor vessel and others, it is necessary to increase the flow velocity of liquid sodium coolant. In the free liquid surface in which fast circulating flow exists, undesirable phenomena like waving and bubble catching are feared. The self-induced sloshing taken up in this study is one of these phenomena. Since the actual machine has complex three-dimensional structure, in order to forecast the occurrence of sloshing, it is necessary to elucidate the mechanism of vibration occurrence. The mechanism of occurrence of self-induced sloshing due to horizontal and vertical plane jets has been explained a number of times so far. In this study, by applying the model of the occurrence mechanism of Fukaya to horizontal plane jet, the self-induced sloshing due to horizontal plane jet was simulated by numerical analysis. Based on the results, it was attempted to examine the vibration energy supplied to sloshing in a whole flow field and the dependence of sloshing region on water depth and flow velocity. The numerical simulation, the analysis of the occurrence mechanism by using the numerical analysis code and the results are reported. (K.I.)

Influence of electroless coatings of Cu, Ni-P and Co-P on MmNi3.25Al0.35Mn0.25Co0.66 alloy used as anodes in Ni-MH batteries

International Nuclear Information System (INIS)

Raju, M.; Ananth, M.V.; Vijayaraghavan, L.

2009-01-01

Electroless coatings of Ni-P, Co-P and Cu were applied on the surface of non-stoichiometric MmNi 3.25 Al 0.35 Mn 0.25 Co 0.66 (Mm: misch metal) metal hydride alloy. Elemental analysis was made with Energy Dispersive X-ray Analysis (EDAX). The structural analysis of bare and coated alloys was done by X-ray diffraction (XRD) whereas surface morphology was examined with scanning electron microscope (SEM) and transmission electron microscope (TEM). The electrode characteristics inclusive of electrochemical capacity and cycle life were studied at C/5 rate. Superior performance is obtained with copper coated alloy. Microstructure observations indicate that the observed excellent performance could be attributed to uniform and efficient surface coverage with copper. Also, lanthanum surface enrichment in samples during Cu coating leads to improvement in performance. It is inferred from electro analytical investigations that copper coatings act as microcurrent collectors with alterations in hydrogen transport mechanism and facilitate charge transfer reaction on the alloy surface without altering battery properties. Moreover, supportive first time TEM evidence of existence of such copper nano current collectors (about 8 nm in diameter and length about 20 nm) is reported.

Physico-mechanical characteristics of commercially available bulk-fill composites.

Science.gov (United States)

Leprince, Julian G; Palin, William M; Vanacker, Julie; Sabbagh, Joseph; Devaux, Jacques; Leloup, Gaetane

2014-08-01

Bulk-fill composites have emerged, arguably, as a new "class" of resin-based composites, which are claimed to enable restoration in thick layers, up to 4mm. The objective of this work was to compare, under optimal curing conditions, the physico-mechanical properties of most currently available bulk-fill composites to those of two conventional composite materials chosen as references, one highly filled and one flowable "nano-hybrid" composite. Tetric EvoCeram Bulk Fill (Ivoclar-Vivadent), Venus Bulk Fill (Heraeus-Kulzer), SDR (Dentsply), X-tra Fil (VOCO), X-tra Base (VOCO), Sonic Fill (Kerr), Filtek Bulk Fill (3M-Espe), Xenius (GC) were compared to the two reference materials. The materials were light-cured for 40s in a 2mm×2mm×25mm Teflon mould. Degree of conversion was measured by Raman spectroscopy, Elastic modulus and flexural strength were evaluated by three point bending, surface hardness using Vickers microindentation before and after 24h ethanol storage, and filler weight content by thermogravimetric analysis. The ratio of surface hardness before and after ethanol storage was considered as an evaluation of polymer softening. Data were analyzed by one-way ANOVA and post hoc Tukey's test (p=0.05). The mechanical properties of the bulk-fill composites were mostly lower compared with the conventional high viscosity material, and, at best, comparable to the conventional flowable composite. Linear correlations of the mechanical properties investigated were poor with degree of conversion (0.090.8). Softening in ethanol revealed differences in polymer network density between material types. The reduction of time and improvement of convenience associated with bulk-fill materials is a clear advantage of this particular material class. However, a compromise with mechanical properties compared with more conventional commercially-available nano-hybrid materials was demonstrated by the present work. Given the lower mechanical properties of most bulk-fill materials

Mechanical property estimation with ABI and FEM simulation

International Nuclear Information System (INIS)

Sharma, Kamal; Singh, P.K.; Das, Gautam; Bhasin, Vivek; Vaze, K.K.; Ghosh, A.K.

2007-01-01

A combined mechanical property evaluation methodology with ABI (Automated Ball Indentation) simulation and Artificial Neural Network (ANN) analysis is evolved to evaluate the mechanical properties for material. The experimental load deflection data is converted into meaningful mechanical properties for this material. An ANN database is generated with the help of contact type finite element analysis by numerically simulating the ABI process for various magnitudes of yield strength (σ yp ) (200 MPa - 500 MPa) with a range of strain hardening exponent (n) (0.1 - 0.5) and strength coefficient (K) (500 MPa - 1500 MPa). For the present problem, a ball indenter of 1.57 mm diameter having Young's modulus approximately 100 times more than the test piece is used to minimize the error due to indenter deformation. Test piece dimension is kept large enough in comparison to the indenter configuration in the simulation to minimize the deflection at the outer edge of the test piece. Further this database after the neural network training; is used to analyze measured material properties of different test pieces. The ANN predictions are reconfirmed with contact type finite element analysis for an arbitrary selected test sample. The methodology evolved in this work can be extended to predict material properties for any irradiated nuclear material in the service. (author)

Modification of mechanical and thermal property of chitosan-starch blend films

Science.gov (United States)

Tuhin, Mohammad O.; Rahman, Nazia; Haque, M. E.; Khan, Ruhul A.; Dafader, N. C.; Islam, Rafiqul; Nurnabi, Mohammad; Tonny, Wafa

2012-10-01

Chitosan-starch blend films (thickness 0.2 mm) of different composition were prepared by casting and their mechanical properties were studied. To improve the properties of chitosan-starch films, glycerol and mustard oil of different composition were used. Chitosan-starch films, incorporated with glycerol and mustard oil, were further modified with monomer 2-hydroxyethyl methacrylate (HEMA) using gamma radiation. The modified films showed improvement in both tensile strength and elongation at break than the pure chitosan-starch films. Water uptake of the films reduced significantly than the pure chitosan-starch film. Thermo gravimetric analysis (TGA) and dynamic mechanical analysis (DMA) showed that the modified films experience less thermal degradation than the pure films. Scanning electron microscopy (SEM) and FTIR were used to investigate the morphology and molecular interaction of the blend film, respectively.

Design and A.C. loss considerations for the 60 mm dipole magnet in the High Energy Booster

International Nuclear Information System (INIS)

Snitchler, G.; Jayakumar, R.; Kovachev, V.; Orrell, D.

1991-01-01

The baseline design for the SSC High Energy Booster (HEB) has dipole bending magnets with a 50 mm aperture. A recent dynamic aperture study for the High Energy Booster (HEB) suggests that an increased aperture dipole magnet (DM) is desirable. Two cost neutral options for a 60 mm aperture HEBDM design are investigated. Field transfer function, field harmonics, and relative cost impact for these designs are presented. An analysis of the cryogenic heat load due to A.C. losses generated in the HEB ramp cycle are also reported. Included in this analysis are losses from superconductor hysteresis, yoke hysteresis, strand eddy currents, and cable eddy currents. The A.C. loss impact of 2.5 μm vs. 6 μm filament conductor is presented. Superconducting proximity effect is also considered for 2.5 μm filament conductors

TEXTURE AND MECHANICAL BEHAVIOUR OF Ti AND Nb-Ti STABILIZED IF STEELS

Directory of Open Access Journals (Sweden)

Fabio Moreira da Silva Dias

2013-12-01

Full Text Available An analysis of the crystallographic texture and mechanical behavior of two types of IF steels is presented. Two steels, Ti and Nb-Ti, were submitted to different thermal annealing cycles in a continuous hot-dip galvanizing line, heat treated at temperatures of 860°C and 760°C. The more relevant characteristics of mechanical properties are evaluated. The crystallographic texture of the samples is determined by electron diffraction technique of back-scattering (SEM-EBSD. The intensity of orientation //ND is evaluated and compared. Metallographic characterization is done, and the ferritic grain size is measured with optical microscopy. The mechanical behavior of materials is characterized in the tensile test with 80 mm gauge length.

comparison of elastic-plastic FE method and engineering method for RPV fracture mechanics analysis

International Nuclear Information System (INIS)

Sun Yingxue; Zheng Bin; Zhang Fenggang

2009-01-01

This paper described the FE analysis of elastic-plastic fracture mechanics for a crack in RPV belt line using ABAQUS code. It calculated and evaluated the stress intensity factor and J integral of crack under PTS transients. The result is also compared with that by engineering analysis method. It shows that the results using engineering analysis method is a little larger than the results using FE analysis of 3D elastic-plastic fracture mechanics, thus the engineering analysis method is conservative than the elastic-plastic fracture mechanics method. (authors)

Mechanistic Insights into Radical-Mediated Oxidation of Tryptophan from ab Initio Quantum Chemistry Calculations and QM/MM Molecular Dynamics Simulations.

Science.gov (United States)

Wood, Geoffrey P F; Sreedhara, Alavattam; Moore, Jamie M; Wang, John; Trout, Bernhardt L

2016-05-12

An assessment of the mechanisms of (•)OH and (•)OOH radical-mediated oxidation of tryptophan was performed using density functional theory calculations and ab initio plane-wave Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics simulations. For the (•)OH reactions, addition to the pyrrole ring at position 2 is the most favored site with a barrierless reaction in the gas phase. The subsequent degradation of this adduct through a H atom transfer to water was intermittently observed in aqueous-phase molecular dynamics simulations. For the (•)OOH reactions, addition to the pyrrole ring at position 2 is the most favored pathway, in contrast to the situation in the model system ethylene, where concerted addition to the double bond is preferred. From the (•)OOH position 2 adduct QM/MM simulations show that formation of oxy-3-indolanaline occurs readily in an aqueous environment. The observed transformation starts from an initial rupture of the O-O bond followed by a H atom transfer with the accompanying loss of an (•)OH radical to solution. Finally, classical molecular dynamics simulations were performed to equate observed differential oxidation rates of various tryptophan residues in monoclonal antibody fragments. It was found that simple parameters derived from simulation correlate well with the experimental data.

Experimental analysis of nonlinear problems in solid mechanics

International Nuclear Information System (INIS)

1982-01-01

The booklet presents abstracts of papers from the Euromech Colloqium No. 152 held from Sept. 20th to 24th, 1982 in Wuppertal, Federal Republic of Germany. All the papers are dealing with Experimental Analysis of Nonlinear Problems in Solid Mechanics. (RW)

Multi-level Quantum Mechanics and Molecular Mechanics Study of Ring Opening Process of Guanine Damage by Hydroxyl Radical in Aqueous Solution.

Science.gov (United States)

Liu, Peng; Wang, Qiong; Niu, Meixing; Wang, Dunyou

2017-08-10

Combining multi-level quantum mechanics theories and molecular mechanics with an explicit water model, we investigated the ring opening process of guanine damage by hydroxyl radical in aqueous solution. The detailed, atomic-level ring-opening mechanism along the reaction pathway was revealed in aqueous solution at the CCSD(T)/MM levels of theory. The potentials of mean force in aqueous solution were calculated at both the DFT/MM and CCSD(T)/MM levels of the theory. Our study found that the aqueous solution has a significant effect on this reaction in solution. In particular, by comparing the geometries of the stationary points between in gas phase and in aqueous solution, we found that the aqueous solution has a tremendous impact on the torsion angles much more than on the bond lengths and bending angles. Our calculated free-energy barrier height 31.6 kcal/mol at the CCSD(T)/MM level of theory agrees well with the one obtained based on gas-phase reaction profile and free energies of solvation. In addition, the reaction path in gas phase was also mapped using multi-level quantum mechanics theories, which shows a reaction barrier at 19.2 kcal/mol at the CCSD(T) level of theory, agreeing very well with a recent ab initio calculation result at 20.8 kcal/mol.

Complete genome sequence and comparative genomic analysis of Mycobacterium massiliense JCM 15300 in the Mycobacterium abscessus group reveal a conserved genomic island MmGI-1 related to putative lipid metabolism.

Directory of Open Access Journals (Sweden)

Tsuyoshi Sekizuka

Full Text Available Mycobacterium abscessus group subsp., such as M. massiliense, M. abscessus sensu stricto and M. bolletii, are an environmental organism found in soil, water and other ecological niches, and have been isolated from respiratory tract infection, skin and soft tissue infection, postoperative infection of cosmetic surgery. To determine the unique genetic feature of M. massiliense, we sequenced the complete genome of M. massiliense type strain JCM 15300 (corresponding to CCUG 48898. Comparative genomic analysis was performed among Mycobacterium spp. and among M. abscessus group subspp., showing that additional ß-oxidation-related genes and, notably, the mammalian cell entry (mce operon were located on a genomic island, M. massiliense Genomic Island 1 (MmGI-1, in M. massiliense. In addition, putative anaerobic respiration system-related genes and additional mycolic acid cyclopropane synthetase-related genes were found uniquely in M. massiliense. Japanese isolates of M. massiliense also frequently possess the MmGI-1 (14/44, approximately 32% and three unique conserved regions (26/44; approximately 60%, 34/44; approximately 77% and 40/44; approximately 91%, as well as isolates of other countries (Malaysia, France, United Kingdom and United States. The well-conserved genomic island MmGI-1 may play an important role in high growth potential with additional lipid metabolism, extra factors for survival in the environment or synthesis of complex membrane-associated lipids. ORFs on MmGI-1 showed similarities to ORFs of phylogenetically distant M. avium complex (MAC, suggesting that horizontal gene transfer or genetic recombination events might have occurred within MmGI-1 among M. massiliense and MAC.

Current Total Knee Designs: Does Baseplate Roughness or Locking Mechanism Design Affect Polyethylene Backside Wear?

Science.gov (United States)

Sisko, Zachary W; Teeter, Matthew G; Lanting, Brent A; Howard, James L; McCalden, Richard W; Naudie, Douglas D; MacDonald, Steven J; Vasarhelyi, Edward M

2017-12-01

Tibial baseplate roughness and polyethylene-insert micromotion resulting from locking-mechanism loosening can lead to polyethylene backside wear in TKAs. However, many retrieval studies examining these variables have evaluated only older TKA implant designs. We used implant-retrieval analysis to examine if there were differences in: (1) backside damage scores, (2) backside damage modes, and (3) backside linear wear rates in five TKA implant designs owing to differing baseplate surface roughness and locking mechanisms. Additionally, we examined if (4) patient demographics influence backside damage and wear. Five TKA implant models (four modern and one historical design) were selected with different tibial baseplate and/or locking mechanism designs. Six tibial inserts retrieved at the time of revision from each TKA model were matched for time in vivo, age of the patient at TKA revision, BMI, sex, revision number, and revision reason. Each insert backside was analyzed for: (1) visual total damage score and (2) individual visual damage modes, both by two observers and with an intraclass correlation coefficient of 0.66 (95% CI, 0.39-0.92), and (3) linear wear rate measured by micro-CT. Median primary outcomes were compared among the five designs. For our given sample size among five groups we could detect with 80% power a 10-point difference in damage score and an 0.11-mm per year difference in wear rate. The polished tibial design with a partial peripheral capture locking mechanism and anterior constraint showed a lower total damage score compared with the nonpolished tibial design with only a complete peripheral-rim locking mechanism (median, 12.5; range, 9.5-18.0; 95% CI, 9.58-16.42 versus median, 22.3; range, 15.5-27.0; 95% CI, 17.5-26.5; p = 0.019). The polished baseplate with a tongue-in-groove locking mechanism showed more abrasions than the nonpolished baseplate with a peripheral-rim capture and antirotational island (median, 7.25; range, 0.5-8.0; 95% CI, 2

Thermal-mechanical analysis for a viscoelastoplastic model by finite element method

International Nuclear Information System (INIS)

Vaz, L.E.; Vaz, R.O.E.

1989-01-01

The aim of this work is to present a formulation and a computer program which permits the study of problems involving the influence of the temperature on the mechanical behavior of a viscoelastoplastic material. The thermo-mechanical analysis is carried out in two steps. The first step performs the transient thermal analysis. The second step uses the time-history of the temperature distribution that results on the first step, for the transient stress analysis. The program treat plane and axi-symmetrical problems. As an application of the formulation the quenching of a cylinder of metal is examined. (author)

Analysis of thermal-hydrologic-mechanical behavior near an emplacement drift at Yucca Mountain

International Nuclear Information System (INIS)

Rutqvist, Jonny; Tsang, Chin-Fu

2002-01-01

A coupled thermal, hydrologic and mechanical (THM) analysis is conducted to evaluate the impact of coupled THM processes on the performance of a potential nuclear waste repository at Yucca Mountain, Nevada. The analysis considers changes in rock mass porosity, permeability, and capillary pressure caused by rock deformations during drift excavation, as well as those caused by thermo-mechanically induced rock deformations after emplacement of the heat-generating waste. The analysis consists of a detailed calibration of coupled hydraulic-mechanical rock mass properties against field experiments, followed by a prediction of the coupled thermal, hydrologic, and mechanical behavior around a potential repository drift. For the particular problem studied and parameters used, the analysis indicates that the stress-induced permeability changes will be within one order of magnitude and that these permeability changes do not significantly impact the overall flow pattern around the repository drift

Combined quantum mechanical and molecular mechanical reaction pathway calculation for aromatic hydroxylation by p-hydroxybenzoate-3-hydroxylase

NARCIS (Netherlands)

Ridder, L.; Mulholland, A.; Rietjens, I.M.C.M.; Vervoort, J.

1999-01-01

The reaction pathway for the aromatic 3-hydroxylation of p-hydroxybenzoate by the reactive C4a-hydroperoxyflavin cofactor intermediate in p-hydroxybenzoate hydroxylase (PHBH) has been investigated by a combined quantum mechanical and molecular mechanical (QM/MM) method. A structural model for the

Mechanical analysis of the landing phase in heel-toe running

NARCIS (Netherlands)

Bobbert, Maarten F.; Yeadon, Maurice R.; Nigg, Benno M.

1992-01-01

Results of mechanical analyses of running may be helpful in the search for the etiology of running injuries. In this study a mechanical analysis was made of the landing phase of three trained heel-toe runners, running at their preferred speed and style. The body was modeled as a system of seven

The Use of Tactile Sensors and PIV Analysis for Understanding the Bearing Mechanism of Pile Groups.

Science.gov (United States)

You, Zhijia; Chen, Yulong

2018-02-06

Model tests were carried out in dry silica sand under pile loading and visualizing observation to investigate the behavior of a pile group. The pile group consisted of nine cylindrical model piles of 40 mm in diameter in most tests or three rectangular parallelepiped model piles in the visualizing observation. Pile spacings of 200 mm and 100 mm between pile centers were used in the models. Tactile sensors were installed to measure the pressure distribution in the ground and colored sand layer with particle image velocimetry (PIV) analysis to reveal the ground deformation in addition to strain gauges inside the model piles to investigate the interaction among group piles. The tests results showed that a narrower spacing between piles resulted in a wider affected area of the ground and the interaction was more significant below the tips.

Mechanical and Spectroscopic Analysis of Retrieved/Failed Dental Implants

Directory of Open Access Journals (Sweden)

Umer Daood

2017-11-01

Full Text Available The purpose of this study was to examine surface alterations and bone formation on the surface of failed dental implants (Straumann [ST] and TiUnite [TiUn] removed due to any biological reason. In addition, failure analysis was performed to test mechanical properties. Dental implants (n = 38 from two manufacturers were collected and subjected to chemical cleaning. The presence of newly formed hydroxyapatite bone around failed implants was evaluated using micro-Raman spectroscopy. Scanning electron microscopy was used to identify surface defects. Mechanical testing was performed using a Minneapolis servo-hydraulic system (MTS along with indentation using a universal testing machine and average values were recorded. A statistical analysis of mechanical properties was done using an unpaired t test, and correlation between observed defects was evaluated using Chi-square (p = 0.05. Apatite-formation was evident in both implants, but was found qualitatively more in the ST group. No significant difference was found in indentation between the two groups (p > 0.05. The percentage of “no defects” was significantly lower in the ST group (71%. Crack-like and full-crack defects were observed in 49% and 39% of TiUn. The ST group showed 11,061 cycles to failure as compared with 10,021 cycles in the TiUnite group. Implant failure mechanisms are complex with a combination of mechanical and biological reasons and these factors are variable with different implant systems.

Antieigenvalue analysis for continuum mechanics, economics, and number theory

Directory of Open Access Journals (Sweden)

Gustafson Karl

2016-01-01

Full Text Available My recent book Antieigenvalue Analysis, World-Scientific, 2012, presented the theory of antieigenvalues from its inception in 1966 up to 2010, and its applications within those forty-five years to Numerical Analysis, Wavelets, Statistics, Quantum Mechanics, Finance, and Optimization. Here I am able to offer three further areas of application: Continuum Mechanics, Economics, and Number Theory. In particular, the critical angle of repose in a continuum model of granular materials is shown to be exactly my matrix maximum turning angle of the stress tensor of the material. The important Sharpe ratio of the Capital Asset Pricing Model is now seen in terms of my antieigenvalue theory. Euclid’s Formula for Pythagorean triples becomes a special case of my operator trigonometry.

Dynamic mechanical analysis of compatibilizer effect on the mechanical properties of wood flour/high-density polyethylene composites

Science.gov (United States)

Mehdi Behzad; Medhi Tajvidi; Ghanbar Ehrahimi; Robert H. Falk

2004-01-01

In this study, effect of MAPE (maleic anhydride polyethylene) as the compatibilizer on the mechanical properties of wood-flour polyethylene composites has been investigated by using Dynamic Mechanical Analysis (DMA). Composites were made at 25% and 50% by weight fiber contents and 1% and 2% compatibilizer respectively. Controls were also made at the same fiber contents...

Time since discharge of 9mm cartridges by headspace analysis, part 1: Comprehensive optimisation and validation of a headspace sorptive extraction (HSSE) method.

Science.gov (United States)

Gallidabino, M; Romolo, F S; Weyermann, C

2017-03-01

Estimating the time since discharge of spent cartridges can be a valuable tool in the forensic investigation of firearm-related crimes. To reach this aim, it was previously proposed that the decrease of volatile organic compounds released during discharge is monitored over time using non-destructive headspace extraction techniques. While promising results were obtained for large-calibre cartridges (e.g., shotgun shells), handgun calibres yielded unsatisfying results. In addition to the natural complexity of the specimen itself, these can also be attributed to some selective choices in the methods development. Thus, the present series of paper aimed to more systematically evaluate the potential of headspace analysis to estimate the time since discharge of cartridges through the use of more comprehensive analytical and interpretative techniques. Specifically, in this first part, a method based on headspace sorptive extraction (HSSE) was comprehensively optimised and validated, as the latter recently proved to be a more efficient alternative than previous approaches. For this purpose, 29 volatile organic compounds were preliminary selected on the basis of previous works. A multivariate statistical approach based on design of experiments (DOE) was used to optimise variables potentially involved in interaction effects. Introduction of deuterated analogues in sampling vials was also investigated as strategy to account for analytical variations. Analysis was carried out by selected ion mode, gas chromatography coupled to mass spectrometry (GC-MS). Results showed good chromatographic resolution as well as detection limits and peak area repeatability. Application to 9mm spent cartridges confirmed that the use of co-extracted internal standards allowed for improved reproducibility of the measured signals. The validated method will be applied in the second part of this work to estimate the time since discharge of 9mm spent cartridges using multivariate models. Copyright �

Use of Processed Nerve Allografts to Repair Nerve Injuries Greater Than 25 mm in the Hand.

Science.gov (United States)

Rinker, Brian; Zoldos, Jozef; Weber, Renata V; Ko, Jason; Thayer, Wesley; Greenberg, Jeffrey; Leversedge, Fraser J; Safa, Bauback; Buncke, Gregory

2017-06-01

Processed nerve allografts (PNAs) have been demonstrated to have improved clinical results compared with hollow conduits for reconstruction of digital nerve gaps less than 25 mm; however, the use of PNAs for longer gaps warrants further clinical investigation. Long nerve gaps have been traditionally hard to study because of low incidence. The advent of the RANGER registry, a large, institutional review board-approved, active database for PNA (Avance Nerve Graft; AxoGen, Inc, Alachua, FL) has allowed evaluation of lower incidence subsets. The RANGER database was queried for digital nerve repairs of 25 mm or greater. Demographics, injury, treatment, and functional outcomes were recorded on standardized forms. Patients younger than 18 and those lacking quantitative follow-up data were excluded. Recovery was graded according to the Medical Research Council Classification for sensory function, with meaningful recovery defined as S3 or greater level. Fifty digital nerve injuries in 28 subjects were included. There were 22 male and 6 female subjects, and the mean age was 45. Three patients gave a previous history of diabetes, and there were 6 active smokers. The most commonly reported mechanisms of injury were saw injuries (n = 13), crushing injuries (n = 9), resection of neuroma (n = 9), amputation/avulsions (n = 8), sharp lacerations (n = 7), and blast/gunshots (n = 4). The average gap length was 35 ± 8 mm (range, 25-50 mm). Recovery to the S3 or greater level was reported in 86% of repairs. Static 2-point discrimination (s2PD) and Semmes-Weinstein monofilament (SWF) were the most common completed assessments. Mean s2PD in 24 repairs reporting 2PD data was 9 ± 4 mm. For the 38 repairs with SWF data, protective sensation was reported in 33 repairs, deep pressure in 2, and no recovery in 3. These data compared favorably with historical data for nerve autograft repairs, with reported levels of meaningful recovery of 60% to 88%. There were no reported adverse effects

Experiments and video analysis in classical mechanics

CERN Document Server

de Jesus, Vitor L B

2017-01-01

This book is an experimental physics textbook on classical mechanics focusing on the development of experimental skills by means of discussion of different aspects of the experimental setup and the assessment of common issues such as accuracy and graphical representation. The most important topics of an experimental physics course on mechanics are covered and the main concepts are explored in detail. Each chapter didactically connects the experiment and the theoretical models available to explain it. Real data from the proposed experiments are presented and a clear discussion over the theoretical models is given. Special attention is also dedicated to the experimental uncertainty of measurements and graphical representation of the results. In many of the experiments, the application of video analysis is proposed and compared with traditional methods.

Comparative evaluation of 2.3 mm locking plate system vs conventional 2.0 mm non locking plate system for mandibular condyle fracture fixation: a seven year retrospective study.

Science.gov (United States)

Zhang, J; Wang, X; Wu, R-H; Zhuang, Q-W; Gu, Q P; Meng, J

2015-01-01

This retrospective study evaluated the efficacy of a 2.3 mm locking plate/screw system compared with a 2.0-mm non-locking plate/screw system in fixation of isolated non comminuted mandibular condyle fractures. Surgical records of 101 patients who received either a 2.3 mm locking plate (group A, n = 51) or 2.0 mm non locking plate (group B, n = 50) were analyzed. All patients were followed up to a minimum of 6 months postoperatively and evaluated for hardware related complications, occlusal stability, need for and duration of MMF and mandibular functional results. Four complications occurred in the locking group and eighteen in the non locking group with complication rates equalling 8% and 36% respectively. When comparing the overall results according to plates used, the χ2 test showed a statistically significant difference between the locking and non locking plates (p Mandibular condyle fractures treated with a 2.3 mm locking plate exhibited stable osteosynthesis, were associated with minimal complications and resulted in acceptable mandibular range of motion compared with a 2.0 mm non locking plate.

Quantum mechanics/molecular mechanics modeling of photoelectron spectra: the carbon 1s core-electron binding energies of ethanol-water solutions.

Science.gov (United States)

Löytynoja, T; Niskanen, J; Jänkälä, K; Vahtras, O; Rinkevicius, Z; Ågren, H

2014-11-20

Using ethanol-water solutions as illustration, we demonstrate the capability of the hybrid quantum mechanics/molecular mechanics (QM/MM) paradigm to simulate core photoelectron spectroscopy: the binding energies and the chemical shifts. An integrated approach with QM/MM binding energy calculations coupled to preceding molecular dynamics sampling is adopted to generate binding energies averaged over the solute-solvent configurations available at a particular temperature and pressure and thus allowing for a statistical assessment with confidence levels for the final binding energies. The results are analyzed in terms of the contributions in the molecular mechanics model-electrostatic, polarization, and van der Waals-with atom or bond granulation of the corresponding MM charge and polarizability force-fields. The role of extramolecular charge transfer screening of the core-hole and explicit hydrogen bonding is studied by extending the QM core to cover the first solvation shell. The results are compared to those obtained from pure electrostatic and polarizable continuum models. Particularly, the dependence of the carbon 1s binding energies with respect to the ethanol concentration is studied. Our results indicate that QM/MM can be used as an all-encompassing model to study photoelectron binding energies and chemical shifts in solvent environments.

Treating a 20 mm Hg gradient alleviates myocardial hypertrophy in experimental aortic coarctation.

Science.gov (United States)

Wendell, David C; Friehs, Ingeborg; Samyn, Margaret M; Harmann, Leanne M; LaDisa, John F

2017-10-01

Children with coarctation of the aorta (CoA) can have a hyperdynamic and remodeled left ventricle (LV) from increased afterload. Literature from an experimental model suggests the putative 20 mm Hg blood pressure gradient (BPG) treatment guideline frequently implemented in CoA studies may permit irreversible vascular changes. LV remodeling from pressure overload has been studied, but data are limited following correction and using a clinically representative BPG. Rabbits underwent CoA at 10 weeks to induce a 20 mm Hg BPG using permanent or dissolvable suture thereby replicating untreated and corrected CoA, respectively. Cardiac function was evaluated at 32 weeks by magnetic resonance imaging using a spoiled cine GRE sequence (TR/TE/FA 8/2.9/20), 14 × 14-cm FOV, and 3-mm slice thickness. Images (20 frames/cycle) were acquired in 6-8 short axis views from the apex to the mitral valve annulus. LV volume, ejection fraction (EF), and mass were quantified. LV mass was elevated for CoA (5.2 ± 0.55 g) versus control (3.6 ± 0.16 g) and corrected (4.0 ± 0.44 g) rabbits, resulting in increased LV mass/volume ratio for CoA rabbits. A trend toward increased EF and stroke volume was observed but did not reach significance. Elevated EF by volumetric analysis in CoA rabbits was supported by concomitant increases in total aortic flow by phase-contrast magnetic resonance imaging. The indices quantified trended toward a persistent hyperdynamic LV despite correction, but differences were not statistically significant versus control rabbits. These findings suggest the current putative 20 mm Hg BPG for treatment may be reasonable from the LV's perspective. Copyright © 2017 Elsevier Inc. All rights reserved.

Design and A.C. loss considerations for the 60 mm dipole magnet in the high energy booster

International Nuclear Information System (INIS)

Snitchler, G.; Jayakumar, R.; Kovachev, V.; Orrell, D.

1991-04-01

The baseline design for the SSC High Energy Booster (HEB) has dipole bending magnets with a 50 mm aperture. A recent dynamic aperture study for the High Energy Booster (HEB) suggests that an increased aperture dipole magnet (DM) is desirable. Two cost neutral options for a 60 mm aperture HEBDM design are investigated. Field transfer function, field harmonics, and relative cost impact for these designs are presented. An analysis of the cryogenic heat and load due to A.C. losses generated in the HEB ramp cycle are also reported. Included in this analysis are losses from superconductor hysteresis, yoke hysteresis, strand eddy currents, and cable eddy currents. The A.C. loss impact of 2.5 μm vs. 6 μm filament conductor will be presented. Superconducting proximity effect is also considered for 2.5 μm filament conductors. 13 refs., 3 figs., 7 tabs

Structural Design of the DTU-ESA MM-Wave Validation Standard Antenna

DEFF Research Database (Denmark)

Branner, Kim; Berring, Peter; Markussen, Christen Malte

2015-01-01

A new specially designed antenna to be used for inter-comparisons and validation of antenna test facilities is under development in cooperation between DTU and TICRA under a contract from the European Space Agency. The antenna is designed to be extremely thermally and mechanically stable...... in the range of temperatures 20±5°C under arbitrary orientation in the gravity field. The antenna has a characteristic length of approximately 500mm. And in order to obtain very low measuring error, the allowable deformations of the reflector and feeds are down to 2.5μm. The antenna is modelled structurally...... is connected via a glued contact formulation in MSC.MARC. Because of the size and the complexity of the model a computer cluster is applied to solve the analyses. This paper describes the structural solution to meet these extremely strict stability requirements and the structural analyses done in order...

A pseudobond parametrization for improved electrostatics in quantum mechanical/molecular mechanical simulations of enzymes.

Science.gov (United States)

Parks, Jerry M; Hu, Hao; Cohen, Aron J; Yang, Weitao

2008-10-21

The pseudobond method is used in quantum mechanical/molecular mechanical (QM/MM) simulations in which a covalent bond connects the quantum mechanical and classical subsystems. In this method, the molecular mechanical boundary atom is replaced by a special quantum mechanical atom with one free valence that forms a bond with the rest of the quantum mechanical subsystem. This boundary atom is modified through the use of a parametrized effective core potential and basis set. The pseudobond is designed to reproduce the properties of the covalent bond that it has replaced, while invoking as small a perturbation as possible on the system. Following the work of Zhang [J. Chem. Phys. 122, 024114 (2005)], we have developed new pseudobond parameters for use in the simulation of enzymatic systems. Our parameters yield improved electrostatics and deprotonation energies, while at the same time maintaining accurate geometries. We provide parameters for C(ps)(sp(3))-C(sp(3)), C(ps)(sp(3))-C(sp(2),carbonyl), and C(ps)(sp(3))-N(sp(3)) pseudobonds, which allow the interface between the quantum mechanical and molecular mechanical subsystems to be constructed at either the C(alpha)-C(beta) bond of a given amino acid residue or along the peptide backbone. In addition, we demonstrate the efficiency of our parametrization method by generating residue-specific pseudobond parameters for a single amino acid. Such an approach may enable higher accuracy than general purpose parameters for specific QM/MM applications.

Non-linear finite element analysis in structural mechanics

CERN Document Server

Rust, Wilhelm

2015-01-01

This monograph describes the numerical analysis of non-linearities in structural mechanics, i.e. large rotations, large strain (geometric non-linearities), non-linear material behaviour, in particular elasto-plasticity as well as time-dependent behaviour, and contact. Based on that, the book treats stability problems and limit-load analyses, as well as non-linear equations of a large number of variables. Moreover, the author presents a wide range of problem sets and their solutions. The target audience primarily comprises advanced undergraduate and graduate students of mechanical and civil engineering, but the book may also be beneficial for practising engineers in industry.

Visceral angiography with intra-arterial DSA and a programmed 100 mm technique

International Nuclear Information System (INIS)

Triller, J.; Ackermann, B.; Jung, H.

1988-01-01

One hundred and seventy specially selected visceral angiograms were carried out of 96 patients using I-A DSA and 100 mm technique. 85.2% of the I-A DSA and 91.7% of the 100 mm images were of good quality. I-A DSA produced comparable or better quality than the 100 mm technique in 66% during the arterial phase, in 79% during the paranchymatous phase and in 70% during the venous phase. The 100 mm technique produced better quality in a third of the cases during the arterial phase and in a quarter of the cases during the parenchymal and venous phases. The indications for the 100 mm technique are failure of I-A DSA or the need for high spatial resolution. (orig.) [de

The Mechanical Behaviors of Various Dental Implant Materials under Fatigue

Directory of Open Access Journals (Sweden)

Fatma Bayata

2018-01-01

Full Text Available The selection of materials has a considerable role on long-term stability of implants. The materials having high resistance to fatigue are required for dental implant applications since these implants are subjected to cyclic loads during chewing. This study evaluates the performance of different types of materials (AISI 316L stainless steel, alumina and its porous state, CoCr alloys, yttrium-stabilized zirconia (YSZ, zirconia-toughened alumina (ZTA, and cp Ti with the nanotubular TiO2 surface by finite element analysis (FEA under real cyclic biting loads and researches the optimum material for implant applications. For the analysis, the implant design generated by our group was utilized. The mechanical behavior and the life of the implant under biting loads were estimated based on the material and surface properties. According to the condition based on ISO 14801, the FEA results showed that the equivalent von Mises stress values were in the range of 226.95 MPa and 239.05 MPa. The penetration analysis was also performed, and the calculated penetration of the models onto the bone structure ranged between 0.0037389 mm and 0.013626 mm. L-605 CoCr alloy-assigned implant model showed the least penetration, while cp Ti with the nanotubular TiO2 surface led to the most one. However, the difference was about 0.01 mm, and it may not be evaluated as a distinct difference. As the final numerical evaluation item, the fatigue life was executed, and the results were achieved in the range of 4 × 105 and 1 × 109 cycles. These results indicated that different materials showed good performance for each evaluation component, but considering the overall mechanical performance and the treatment process (implant adsorption by means of surface properties, cp Ti with the nanotubular TiO2 surface material was evaluated as the suitable one, and it may also be implied that it displayed enough performance in the designed dental implant model.

High mechanical Q-factor measurements on silicon bulk samples

Energy Technology Data Exchange (ETDEWEB)

Nawrodt, R; Zimmer, A; Koettig, T; Schwarz, C; Heinert, D; Hudl, M; Neubert, R; Thuerk, M; Nietzsche, S; Vodel, W; Seidel, P [Friedrich-Schiller-Universitaet, Institut fuer Festkoerperphysik, Helmholtzweg 5, D-07743 Jena (Germany); Tuennermann, A [Friedrich-Schiller-Universitaet, Institut fuer Angewandte Physik, Max-Wien-Platz 1, D-07743 Jena (Germany)], E-mail: ronny.nawrodt@uni-jena.de

2008-07-15

Future gravitational wave detectors will be limited by different kinds of noise. Thermal noise from the coatings and the substrate material will be a serious noise contribution within the detection band of these detectors. Cooling and the use of a high mechanical Q-factor material as a substrate material will reduce the thermal noise contribution from the substrates. Silicon is one of the most interesting materials for a third generation cryogenic detector. Due to the fact that the coefficient of thermal expansion vanishes at 18 and 125 K the thermoelastic contribution to the thermal noise will disappear. We present a systematic analysis of the mechanical Q-factor at low temperatures between 5 and 300 K on bulk silicon (100) samples which are boron doped. The thickness of the cylindrical samples is varied between 6, 12, 24, and 75mm with a constant diameter of 3 inches. For the 75mm substrate a comparison between the (100) and the (111) orientation is presented. In order to obtain the mechanical Q-factor a ring-down measurement is performed. Thus, the substrate is excited to resonant vibrations by means of an electrostatic driving plate and the subsequent ring-down is recorded using a Michelson-like interferometer. The substrate itself is suspended as a pendulum by means of a tungsten wire loop. All measurements are carried out in a special cryostat which provides a temperature stability of better than 0.1K between 5 and 300K during the experiment. The influence of the suspension on the measurements is experimentally investigated and discussed. At 5.8K a highest Q-factor of 4.5 x 10{sup 8} was achieved for the 14.9 kHz mode of a silicon (100) substrate with a diameter of 3 inches and a thickness of 12 mm.

Clinical analysis on 159 cases of mechanical ocular trauma

OpenAIRE

Zi-Yao Liu; Ya-Zhi Fan; Yu-Ping Zheng; Jian-Ming Wang

2013-01-01

AIM: To provide the basis of security guidance and decreasing the incidence through a general investigation of the mechanical ocular trauma among all the common causes, occasions where getting hurt as well as the characteristics of the high-risk group, and by further analysis and monitoring of the clinical cases and follow-up visit, study the related key factors of influencing the prognosis statistically. METHODS: The data of the 159 cases with mechanical ocular trauma were recorded.RESULTS: ...

Multi-level quantum mechanics theories and molecular mechanics study of the double-inversion mechanism of the F- + CH3I reaction in aqueous solution.

Science.gov (United States)

Liu, Peng; Zhang, Jingxue; Wang, Dunyou

2017-06-07

A double-inversion mechanism of the F - + CH 3 I reaction was discovered in aqueous solution using combined multi-level quantum mechanics theories and molecular mechanics. The stationary points along the reaction path show very different structures to the ones in the gas phase due to the interactions between the solvent and solute, especially strong hydrogen bonds. An intermediate complex, a minimum on the potential of mean force, was found to serve as a connecting-link between the abstraction-induced inversion transition state and the Walden-inversion transition state. The potentials of mean force were calculated with both the DFT/MM and CCSD(T)/MM levels of theory. Our calculated free energy barrier of the abstraction-induced inversion is 69.5 kcal mol -1 at the CCSD(T)/MM level of theory, which agrees with the one at 72.9 kcal mol -1 calculated using the Born solvation model and gas-phase data; and our calculated free energy barrier of the Walden inversion is 24.2 kcal mol -1 , which agrees very well with the experimental value at 25.2 kcal mol -1 in aqueous solution. The calculations show that the aqueous solution makes significant contributions to the potentials of mean force and exerts a big impact on the molecular-level evolution along the reaction pathway.

Effect of physical and mechanical properties of cassava tubers on the performance of an automated peeling machine

Directory of Open Access Journals (Sweden)

O.C. Ademosun

2012-12-01

Full Text Available Peeling of cassava tuber at all levels is still largely carried out manually; however, this work is presented with a view to investigate the effect of physical and mechanical properties of cassava tubers on mechanical peeling and hence provides a basis for cassava peeling mechanization. These properties include size of the tuber, tl, proportion by weight of peel, wp, average moisture content of the peel, map, peel thickness, tp, tuber diameter, td, tuber surface taper angle, α, peel penetration force, F, and peel shearing stress, ts. The results showed that for Slmhf; tl ranged from 140-460mm, wp ranged from 13.12-20.06%, map was 76.27%, tp ranged from 1.62-4.34mm, td ranged from 31.08-136.63mm, α ranged from 9.03-23.130, F ranged from 0.17-1.85N/mm, ts ranged from 0.85-9.25N/mm2 and quality performance of the machine, QPE, for this tuber ranged from 70.82-96.21%. Similarly, for Ssmlf; tl ranged from 125-362mm, wp ranged from 10.52-16.66%, map was 70.97%, tp ranged from 1.22-4.12mm, td ranged from 18.86-99.29mm, α ranged from 5.20-12.290, F ranged from 0.13-1.54N/mm, ts ranged from 0.65-7.70N/mm2 and quality performance of the machine, QPE, for this tuber ranged from 67.27-92.25 %. The results confirm influence of physico-mechanical properties of cassava tuber on mechanical peeling.

Mechanisms, Transmissions and Applications

CERN Document Server

Corves, Burkhard

2012-01-01

The first Workshop on Mechanisms, Transmissions and Applications -- MeTrApp-2011 was organized by the Mechatronics Department at the Mechanical Engineering Faculty, “Politehnica” University of Timisoara, Romania, under the patronage of the IFToMM Technical Committees Linkages and Mechanical Controls and Micromachines. The workshop brought together researchers and students who work in disciplines associated with mechanisms science and offered a great opportunity for scientists from all over the world to present their achievements, exchange innovative ideas and create solid international links, setting the trend for future developments in this important and creative field. The topics treated in this volume are mechanisms and machine design, mechanical transmissions, mechatronic and biomechanic applications, computational and experimental methods, history of mechanism and machine science and teaching methods.

Mechanical contrast in spectroscopic magnetomotive optical coherence elastography

International Nuclear Information System (INIS)

Ahmad, Adeel; Huang, Pin-Chieh; Sobh, Nahil A; Pande, Paritosh; Kim, Jongsik; Boppart, Stephen A

2015-01-01

The viscoelastic properties of tissues are altered during pathogenesis of numerous diseases and can therefore be a useful indicator of disease status and progression. Several elastography studies have utilized the mechanical frequency response and the resonance frequencies of tissue samples to characterize their mechanical properties. However, using the resonance frequency as a source of mechanical contrast in heterogeneous samples is complicated because it not only depends on the viscoelastic properties but also on the geometry and boundary conditions. In an elastography technique called magnetomotive optical coherence elastography (MM-OCE), the controlled movement of magnetic nanoparticles (MNPs) within the sample is used to obtain the mechanical properties. Previous demonstrations of MM-OCE have typically used point measurements in elastically homogeneous samples assuming a uniform concentration of MNPs. In this study, we evaluate the feasibility of generating MM-OCE elastograms in heterogeneous samples based on a spectroscopic approach which involves measuring the magnetomotive response at different excitation frequencies. Biological tissues and tissue-mimicking phantoms with two elastically distinct regions placed in side-by-side and bilayer configurations were used for the experiments, and finite element method simulations were used to validate the experimental results. (paper)

Computing pKa Values with a Mixing Hamiltonian Quantum Mechanical/Molecular Mechanical Approach.

Science.gov (United States)

Liu, Yang; Fan, Xiaoli; Jin, Yingdi; Hu, Xiangqian; Hu, Hao

2013-09-10

Accurate computation of the pKa value of a compound in solution is important but challenging. Here, a new mixing quantum mechanical/molecular mechanical (QM/MM) Hamiltonian method is developed to simulate the free-energy change associated with the protonation/deprotonation processes in solution. The mixing Hamiltonian method is designed for efficient quantum mechanical free-energy simulations by alchemically varying the nuclear potential, i.e., the nuclear charge of the transforming nucleus. In pKa calculation, the charge on the proton is varied in fraction between 0 and 1, corresponding to the fully deprotonated and protonated states, respectively. Inspired by the mixing potential QM/MM free energy simulation method developed previously [H. Hu and W. T. Yang, J. Chem. Phys. 2005, 123, 041102], this method succeeds many advantages of a large class of λ-coupled free-energy simulation methods and the linear combination of atomic potential approach. Theory and technique details of this method, along with the calculation results of the pKa of methanol and methanethiol molecules in aqueous solution, are reported. The results show satisfactory agreement with the experimental data.

Radioimmunoassay of creatine kinase isoenzymes in human serum: isoenzyme MM

International Nuclear Information System (INIS)

Van Steirteghem, A.C.; Zweig, M.H.; Schechter, A.N.

1978-01-01

Measurement of the mass concentration of serum enzymes by radioimmunoassay provides direct quantitation of specific isoenzymes and may be less subject to some of the limitations of traditional assay procedures for enzymes. We describe the development of a sensitive and specific radioimmunoassay for the muscle isoenzyme of creatine kinase, CK-MM, in human serum. CK-MM, purified from human skeletal muscle, was used to raise high-titer antisera and for iodination by the Chloramine T method. The radioimmunoassay required 50 μl of sample, utilized a double-antibody separation method, and was completed in 24 h. Cross reactivity with CK-BB was virtually zero, 3 to 17 percent with CK-MB. The mass concentration of CK-MM in the serum of healthy subjects ranged from 36 to 1668 μg/liter and correlated closely with total CK enzymatic activity. Serum concentrations of CK-MM from casually selected patients correlated less well with total CK enzymatic activity, suggesting the existence of other CK isoenzymes or the presence of inactive forms

Improved Achilles tendon healing by early mechanical loading in a rabbit model.

Science.gov (United States)

Wang, Jihong; Jiang, Dianming; Wen, Shuzheng; Jing, Shangfei; Fan, Dongsheng; Hao, Zengtao; Han, Chaoqian

2015-01-01

To investigate the structure and the attachment strength of a healing tendon-bone interface and the role of mechanical loading in tendon healing. Sixty rabbits underwent unilateral detachment and repair of the Achilles tendon. Thirty animals were immobilized (Group A), and the others wereallowed loadingimmediately postoperatively (Group B). Animals were sacrificed at 4 weeks and evaluated for histological and biomechanical testing. Statistical analysis was performed with an independent t test with significance set at P = 0.05. The ultimate stress was greater in group B (4.598 ± 1.321 N/mm(2)) compared with the control group (3.388 ± 0.994 N/mm(2)) (P tendon-to-bone interface with a larger area of chondrocytes was found in group B (P tendon-to-bone interface.

Experimentally stabilized superconducting magnet with inner diameter of 700 mm

Energy Technology Data Exchange (ETDEWEB)

Vetlitskii, I A; Belonogov, A V; Dobrov, V M; Krylov, V L; Lebedev, A V; Lomkatsi, G S; Nilov, A F; Smolyankin, V T

1974-05-01

An experimental magnet, SPM-70, with the following characteristics was constructed. The inner diameter of the winding was 730 mm; outer diameter of the winding 1000 mm; height of winding 310 mm; magnetic induction at the center of the magnet 1.45 T; maximum magnetic induction 2.4 T; operation current 820 A; ampere-turns 1.07 x 10/sup 6/; design current density 2560 A/cm/sup 2/; stored energy 500 kJ; superconducting alloy Nb+50% Zr; weight of superconductor 23 kg; weight of copper 210 kg; resistivity of the copper in the strips at T = 4.2 K, B = 2.5 T, 2.6 x 10/sup -8/ ..cap omega.. cm.

Investigation of the physical and mechanical properties of Shea Tree ...

African Journals Online (AJOL)

Investigation of the physical and mechanical properties of Shea Tree timber ( Vitellaria paradoxa ) used for structural applications in Kwara State, Nigeria. ... strength parallel to grain of 24.7 (N/mm2), compressive strength perpendicular to grain of 8.99 (N/mm2), shear strength of 2.01 (N/mm2), and tensile strength parallel to ...

New Structural Representation and Digital-Analysis Platform for Symmetrical Parallel Mechanisms

Directory of Open Access Journals (Sweden)

Wenao Cao

2013-05-01

Full Text Available Abstract An automatic design platform capable of automatic structural analysis, structural synthesis and the application of parallel mechanisms will be a great aid in the conceptual design of mechanisms, though up to now such a platform has only existed as an idea. The work in this paper constitutes part of such a platform. Based on the screw theory and a new structural representation method proposed here which builds a one-to-one correspondence between the strings of representative characters and the kinematic structures of symmetrical parallel mechanisms (SPMs, this paper develops a fully-automatic approach for mobility (degree-of-freedom analysis, and further establishes an automatic digital-analysis platform for SPMs. With this platform, users simply have to enter the strings of representative characters, and the kinematic structures of the SPMs will be generated and displayed automatically, and the mobility and its properties will also be analysed and displayed automatically. Typical examples are provided to show the effectiveness of the approach.

Millimeter wave VAlidation STandard (mm-VAST) antenna

DEFF Research Database (Denmark)

Kim, Oleksiy S.

This document summarizes the main results of the project “Millimeter wave VAlidation STandard (mm-VAST) antenna” completed by the Technical University of Denmark (DTU) in collaboration with Danish company TICRA for the European Space Agency (ESA) under ESA contract no. 4000109866/13/NL/MH....

PHYSIOLOGICAL QUALITY OF SOYBEAN SEEDS UNDER MECHANICAL INJURIES CAUSED BY COMBINES

Directory of Open Access Journals (Sweden)

FÁBIO PALCZEWSKI PACHECO

2015-01-01

Full Text Available The mechanical harvesting causes injuries on seeds and may affect their quality. Different threshing mechanisms and their adjustments may also affect the intensity of impacts that machines cause on seeds. So, this study aimed at diagnosing and evaluating the effect of two combines: the first one with a threshing system of axial flow and the other one with a threshing system of tangential flow, under adjustments of concave opening (10 mm, 30 mm and 10 mm for a combine with axial flow and 3.0 mm, 15 mm and 3.0 mm for a combine with tangential flow and three cylinder rotations on the quality of soybean seeds harvested at two moisture contents. Soybean seeds of cultivar 'ND 4910' were harvested at 16.6% moisture (mid - morning and 13.7% moisture in the afternoon. The seeds quality was evaluated by germination tests, germination speed index (GSI, germination rate, moisture content, percentage of purity and vigor by tetrazolium test. Despite the combine, the results showed that the mechanical injury has most reduced seeds quality, at 16.6% moisture content, concave opening of 30 mm (axial and 10 mm (tangential and cylinder rotation of 1100 rpm (axial and 1000 (tangential, both with the highest rotations used. The combine with tangential flow had the highest degree of seeds purity. When seeds moisture content at harvest was close to 13.7%, there was the highest seed injury, while, at 16.6%, there was the highest number of crushed soybeans, regardless the combine adjustment.

Structure and dynamics of solvated Ba(II) in dilute aqueous solution - an ab initio QM/MM MD approach

International Nuclear Information System (INIS)

Hofer, Thomas S.; Rode, Bernd M.; Randolf, Bernhard R.

2005-01-01

Structural properties of the hydrated Ba(II) ion have been investigated by ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (MD) simulations at double zeta HF quantum mechanical level. The first shell coordination number was found to be 9.3, and several other structural parameters such as angular distribution functions, radial distribution functions and tilt- and θ-angle distributions allowed the full characterization of the hydration structure of the Ba(II) ion in dilute aqueous solution. Velocity autocorrelation functions were used to calculate librational and vibrational motions, ion-ligand motions as well as reorientation times. Different dynamical parameters such as water reorientation, mean ligand residence time, the number of ligand exchange processes and rate constants were also analyzed and the ligand exchange rate constant for the first shell was determined as k = 5.3 x 10 10 s -1

Analysis of Mechanical Stresses/Strains in Superconducting Wire

Science.gov (United States)

Barry, Matthew; Chen, Jingping; Zhai, Yuhu

2016-10-01

The optimization of superconducting magnet performance and development of high-field superconducting magnets will greatly impact the next generation of fusion devices. A successful magnet development, however, relies deeply on the understanding of superconducting materials. Among the numerous factors that impact a superconductor's performance, mechanical stress is the most important because of the extreme operation temperature and large electromagnetic forces. In this study, mechanical theory is used to calculate the stresses/strains in typical superconducting strands, which consist of a stabilizer, a barrier, a matrix and superconducting filaments. Both thermal loads and mechanical loads are included in the analysis to simulate operation conditions. Because this model simulates the typical architecture of major superconducting materials, such as Nb3Sn, MgB2, Bi-2212 etc., it provides a good overall picture for us to understand the behavior of these superconductors in terms of thermal and mechanical loads. This work was supported in part by the U.S. Department of Energy, Office of Science, Office of Workforce Development for Teachers and Scientists (WDTS) under the Science Undergraduate Laboratory Internship (SULI) program.

Kinematic design of a finger abduction mechanism for an anthropomorphic robotic hand

Directory of Open Access Journals (Sweden)

L.-A. A. Demers

2011-02-01

Full Text Available This paper presents the kinematic design of an abduction mechanism for the fingers of an underactuated anthropomorphic robotic hand. This mechanism will enhance the range of feasible grasps of the underactuated hand without significantly increasing its complexity. The analysis of the link between the index finger and the third finger is first assessed, where the parameters are studied in order to follow the amplitude constraint and to minimize the coordination error. Then, the study of the mechanism joining the third finger and the little finger is summarized. Finally, a prototype of the finger's abduction system is presented.

This paper was presented at the IFToMM/ASME International Workshop on Underactuated Grasping (UG2010, 19 August 2010, Montréal, Canada.

Statistical mechanical analysis of LMFBR fuel cladding tubes

International Nuclear Information System (INIS)

Poncelet, J.-P.; Pay, A.

1977-01-01

The most important design requirement on fuel pin cladding for LMFBR's is its mechanical integrity. Disruptive factors include internal pressure from mixed oxide fuel fission gas release, thermal stresses and high temperature creep, neutron-induced differential void-swelling as a source of stress in the cladding and irradiation creep of stainless steel material, corrosion by fission products. Under irradiation these load-restraining mechanisms are accentuated by stainless steel embrittlement and strength alterations. To account for the numerous uncertainties involved in the analysis by theoretical models and computer codes statistical tools are unavoidably requested, i.e. Monte Carlo simulation methods. Thanks to these techniques, uncertainties in nominal characteristics, material properties and environmental conditions can be linked up in a correct way and used for a more accurate conceptual design. First, a thermal creep damage index is set up through a sufficiently sophisticated clad physical analysis including arbitrary time dependence of power and neutron flux as well as effects of sodium temperature, burnup and steel mechanical behavior. Although this strain limit approach implies a more general but time consuming model., on the counterpart the net output is improved and e.g. clad temperature, stress and strain maxima may be easily assessed. A full spectrum of variables are statistically treated to account for their probability distributions. Creep damage probability may be obtained and can contribute to a quantitative fuel probability estimation

Coupled Mechanical-Electrochemical-Thermal Analysis of Failure Propagation in Lithium-ion Batteries

Energy Technology Data Exchange (ETDEWEB)

Zhang, Chao; Santhanagopalan, Shriram; Pesaran, Ahmad

2016-07-28

This is a presentation given at the 12th World Congress for Computational Mechanics on coupled mechanical-electrochemical-thermal analysis of failure propagation in lithium-ion batteries for electric vehicles.

Examining the impact of introducing ICD-MM on observed trends in maternal mortality rates in the UK 2003-13.

Science.gov (United States)

Knight, Marian; Nair, Manisha; Brocklehurst, Peter; Kenyon, Sara; Neilson, James; Shakespeare, Judy; Tuffnell, Derek; Kurinczuk, Jennifer J

2016-07-20

The causes of maternal death are now classified internationally according to ICD-MM. One significant change with the introduction of ICD-MM in 2012 was the reclassification of maternal suicide from the indirect group to the direct group. This has led to concerns about the impact of this reclassification on calculated mortality rates. The aim of this analysis was to examine the trends in maternal deaths in the UK over the past 10 years, and to investigate the impact of reclassification using ICD-MM on the observed rates. Data about all maternal deaths between 2003-13 in the UK were included in this analysis. Data about maternal deaths occurring prior to 2009 were obtained from previously published reports. The deaths of women from 2009-13 during or after pregnancy were identified through the MBRRACE-UK Confidential Enquiry into Maternal Deaths. The underlying causes of maternal death were reclassified from a disease-based system to ICD-MM. Maternal mortality rates with 95 % confidence intervals were calculated using national data on the number of maternities as the denominator. Rate ratios with 95 % CI were calculated to compare the change in rates of maternal death as per ICD-MM relative to the old classification system. There was a decrease in the maternal death rate between 2003-05 and 2011-13 (rate ratio (RR) 0.65; 95 % CI 0.54-0.77 comparing 2003-5 with 2011-13; p = 0.005 for trend over time). The direct maternal death rate calculated using the old classification decreased with a RR of 0.47 (95 % CI 0.34-0.63) when comparing 2011-13 with 2003-05; p = 0.005 for trend over time. Reclassification using ICD-MM made little material difference to the observed trend in direct maternal death rates, RR = 0.51 (95 % CI 0.39-0.68) when comparing 2003-5 with 2011-13; p = 0.005 for trend over time. The impact of reclassifying maternal deaths according to ICD-MM in the UK was minimal. However, such reclassification raises awareness of maternal suicides

Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes

Science.gov (United States)

2015-01-01

The reliability of free energy simulations (FES) is limited by two factors: (a) the need for correct sampling and (b) the accuracy of the computational method employed. Classical methods (e.g., force fields) are typically used for FES and present a myriad of challenges, with parametrization being a principle one. On the other hand, parameter-free quantum mechanical (QM) methods tend to be too computationally expensive for adequate sampling. One widely used approach is a combination of methods, where the free energy difference between the two end states is computed by, e.g., molecular mechanics (MM), and the end states are corrected by more accurate methods, such as QM or hybrid QM/MM techniques. Here we report two new approaches that significantly improve the aforementioned scheme; with a focus on how to compute corrections between, e.g., the MM and the more accurate QM calculations. First, a molecular dynamics trajectory that properly samples relevant conformational degrees of freedom is generated. Next, potential energies of each trajectory frame are generated with a QM or QM/MM Hamiltonian. Free energy differences are then calculated based on the QM or QM/MM energies using either a non-Boltzmann Bennett approach (QM-NBB) or non-Boltzmann free energy perturbation (NB-FEP). Both approaches are applied to calculate relative and absolute solvation free energies in explicit and implicit solvent environments. Solvation free energy differences (relative and absolute) between ethane and methanol in explicit solvent are used as the initial test case for QM-NBB. Next, implicit solvent methods are employed in conjunction with both QM-NBB and NB-FEP to compute absolute solvation free energies for 21 compounds. These compounds range from small molecules such as ethane and methanol to fairly large, flexible solutes, such as triacetyl glycerol. Several technical aspects were investigated. Ultimately some best practices are suggested for improving methods that seek to connect

Mechanical Analysis of the Nb3Sn Dipole Magnet HD1

International Nuclear Information System (INIS)

Ferracin, Paolo; Bartlett, Scott E.; Caspi, Shlomo; Dietderich, Daniel R.; Gourlay, Steve A.; Hannaford, Charles R.; Hafalia, Aurelio R.; Lietzke, Alan F.; Mattafirri, Sara; Sabbi, Gianluca

2005-01-01

The Superconducting Magnet Group at Lawrence Berkeley National Laboratory (LBNL) has recently fabricated and tested HD1, a Nb3Sn dipole magnet. The magnet reached a 16 T field, and exhibited training quenches in the end regions and in the straight section. After the test, HD1 was disassembled and inspected, and a detailed 3D finite element mechanical analysis was done to investigate for possible quench triggers. The study led to minor modifications to mechanical structure and assembly procedure, which were verified in a second test (HD1b). This paper presents the results of the mechanical analysis, including strain gauge measurements and coil visual inspection. The adjustments implemented in the magnet structure are reported and their effect on magnet training discussed

Mechanical analysis of the Nb3Sn dipole magnet HD1

International Nuclear Information System (INIS)

Ferracin, Paolo; Bartlett, Scott E.; Caspi, Shlomo; Dietderich, Daniel R.; Gourlay, Steve A.; Hannaford, Carles R.; Hafalia, Aurelio R.; Lietzke, Alan F.; Mattafirri, Sara; Sabbi, Gianluca

2005-01-01

The Superconducting Magnet Group at Lawrence Berkeley National Laboratory (LBNL) has recently fabricated and tested HD1, a Nb 3 Sn dipole magnet. The magnet reached a 16 T field, and exhibited training quenches in the end regions and in the straight section. After the test, HD1 was disassembled and inspected, and a detailed 3D finite element mechanical analysis was done to investigate for possible quench triggers. The study led to minor modifications to mechanical structure and assembly procedure, which were verified in a second test (HD1b). This paper presents the results of the mechanical analysis, including strain gauge measurements and coil visual inspection. The adjustments implemented in the magnet structure are reported and their effect on magnet training discussed

Impact of mechanical bowel preparation in elective colorectal surgery: A meta-analysis.

Science.gov (United States)

Rollins, Katie E; Javanmard-Emamghissi, Hannah; Lobo, Dileep N

2018-01-28

To analyse the effect of mechanical bowel preparation vs no mechanical bowel preparation on outcome in patients undergoing elective colorectal surgery. Meta-analysis of randomised controlled trials and observational studies comparing adult patients receiving mechanical bowel preparation with those receiving no mechanical bowel preparation, subdivided into those receiving a single rectal enema and those who received no preparation at all prior to elective colorectal surgery. A total of 36 studies (23 randomised controlled trials and 13 observational studies) including 21568 patients undergoing elective colorectal surgery were included. When all studies were considered, mechanical bowel preparation was not associated with any significant difference in anastomotic leak rates (OR = 0.90, 95%CI: 0.74 to 1.10, P = 0.32), surgical site infection (OR = 0.99, 95%CI: 0.80 to 1.24, P = 0.96), intra-abdominal collection (OR = 0.86, 95%CI: 0.63 to 1.17, P = 0.34), mortality (OR = 0.85, 95%CI: 0.57 to 1.27, P = 0.43), reoperation (OR = 0.91, 95%CI: 0.75 to 1.12, P = 0.38) or hospital length of stay (overall mean difference 0.11 d, 95%CI: -0.51 to 0.73, P = 0.72), when compared with no mechanical bowel preparation, nor when evidence from just randomized controlled trials was analysed. A sub-analysis of mechanical bowel preparation vs absolutely no preparation or a single rectal enema similarly revealed no differences in clinical outcome measures. In the most comprehensive meta-analysis of mechanical bowel preparation in elective colorectal surgery to date, this study has suggested that the use of mechanical bowel preparation does not affect the incidence of postoperative complications when compared with no preparation. Hence, mechanical bowel preparation should not be administered routinely prior to elective colorectal surgery.

Evaluation of benign pulmonary lesions less than 20 mm in diameter by thin-section computed tomography

International Nuclear Information System (INIS)

Shiotani, Seiji; Yamada, Kouzo; Oshita, Fumihiro

1997-01-01

To establish diagnostic criteria for small solitary pulmonary nodules, the findings of thin-section computed tomography (CT) were compared with pathological findings. We evaluated thin-section CT images and compared them with pathological findings in 23 specimens of resected benign lesions less than 20 mm in diameter located in the peripheral region. The thin-section CT images were reconstructed using 2 mm thick sections taken by TCT-900S, HELIX (Toshiba, Tokyo) and were examined with two different windows and level settings. In every case, the surgical specimens were sliced transversely to correlate with the CT findings. The thin-section CT images were classified into two types; solid and air-containing types. The former consisted of benign pulmonary tumors, granulomas and some focal fibrosis, while the latter all consisted of focal fibrosis. Both types were difficult to distinguish from peripheral lung cancer based only on margin analysis of the lesion, but analysis of how pulmonary vessels relate to the lesion can allow benign pulmonary lesions to be distinguished from peripheral lung cancer. (author)

The clinical efficacy of 1 mm-slice CT of the middle ear

International Nuclear Information System (INIS)

Noda, Kazuhiro; Noiri, Teruhisa; Doi, Katsumi; Koizuka, Izumi; Tanaka, Hisashi; Mishiro, Yasuo; Okumura, Shin-ichi; Kubo, Takeshi

2000-01-01

The efficacy of the preoperative 1 mm-slice CT for evaluating the condition of the ossicular chain and the facial canal was assessed. CT findings were compared with the operative findings of middle ears in 120 cases of chronic otitis media or cholesteatoma that underwent tympanoplasty. The reliability of 1 mm-slice CT in detecting any defect of the ossicular chain was much superior to those of 2 mm-slice CT previously reported, and the difference between them is essential for preoperative information. On the other hand, thinner slice than 1 mm may be unnecessary, especially in routine use. (author)

The clinical efficacy of 1 mm-slice CT of the middle ear

Energy Technology Data Exchange (ETDEWEB)

Noda, Kazuhiro; Noiri, Teruhisa [Kawanishi Municipal Hospital, Hyogo (Japan); Doi, Katsumi; Koizuka, Izumi; Tanaka, Hisashi; Mishiro, Yasuo; Okumura, Shin-ichi; Kubo, Takeshi

2000-02-01

The efficacy of the preoperative 1 mm-slice CT for evaluating the condition of the ossicular chain and the facial canal was assessed. CT findings were compared with the operative findings of middle ears in 120 cases of chronic otitis media or cholesteatoma that underwent tympanoplasty. The reliability of 1 mm-slice CT in detecting any defect of the ossicular chain was much superior to those of 2 mm-slice CT previously reported, and the difference between them is essential for preoperative information. On the other hand, thinner slice than 1 mm may be unnecessary, especially in routine use. (author)

Cutaneous involvement in multiple myeloma (MM): A case series with clinicopathologic correlation.

Science.gov (United States)

Malysz, Jozef; Talamo, Giampaolo; Zhu, Junjia; Clarke, Loren E; Bayerl, Michael G; Ali, Liaqat; Helm, Klaus F; Chung, Catherine G

2016-05-01

Disease-specific skin lesions are rare in patients with multiple myeloma (MM). We sought to further characterize the clinical and pathologic features of patients with cutaneous involvement with MM. We identified 13 patients with cutaneous lesions of MM. Cutaneous lesions consisted of pink, red, and violaceous papules, nodules, and/or plaques that varied in size. Histopathology revealed atypical plasma cells with occasional plasmablastic features. MM had aggressive biologic features and was at an advanced stage in the majority of patients. Despite aggressive management, including chemotherapy and stem-cell transplantation, most patients died of progressive disease within a few months after the development of cutaneous lesions. The study group was relatively small. Cutaneous involvement with MM is associated with aggressive biologic behavior and short survival. Copyright © 2015 American Academy of Dermatology, Inc. Published by Elsevier Inc. All rights reserved.

Effects of mechanical properties of thermoplastic materials on the initial force of thermoplastic appliances.

Science.gov (United States)

Kohda, Naohisa; Iijima, Masahiro; Muguruma, Takeshi; Brantley, William A; Ahluwalia, Karamdeep S; Mizoguchi, Itaru

2013-05-01

To measure the forces delivered by thermoplastic appliances made from three materials and investigate effects of mechanical properties, material thickness, and amount of activation on orthodontic forces. Three thermoplastic materials, Duran (Scheu Dental), Erkodur (Erkodent Erich Kopp GmbH), and Hardcast (Scheu Dental), with two different thicknesses were selected. Values of elastic modulus and hardness were obtained from nanoindentation measurements at 28°C. A custom-fabricated system with a force sensor was employed to obtain measurements of in vitro force delivered by the thermoplastic appliances for 0.5-mm and 1.0-mm activation for bodily tooth movement. Experimental results were subjected to several statistical analyses. Hardcast had significantly lower elastic modulus and hardness than Duran and Erkodur, whose properties were not significantly different. Appliances fabricated from thicker material (0.75 mm or 0.8 mm) always produced significantly greater force than those fabricated from thinner material (0.4 mm or 0.5 mm). Appliances with 1.0-mm activation produced significantly lower force than those with 0.5-mm activation, except for 0.4-mm thick Hardcast appliances. A strong correlation was found between mechanical properties of the thermoplastic materials and force produced by the appliances. Orthodontic forces delivered by thermoplastic appliances depend on the material, thickness, and amount of activation. Mechanical properties of the polymers obtained by nanoindentation testing are predictive of force delivery by these appliances.

Design and analysis of lumped resistor loaded metamaterial absorber with transmission band.

Science.gov (United States)

Chen, Xi; Li, Youquan; Fu, Yunqi; Yuan, Naichang

2012-12-17

A new type of multi-layer metamaterial (MM) absorber is represented in this paper, which behave as a dielectric slab in transmission band and act as an absorber in another lower band. The equivalent circuit model of each layer in this MM absorber has been established. The transmission line (TL) model is introduced to analysis the mechanism of electromagnetic wave traveling through this MM absorber. Both theoretical and experimental results indicate this MM absorber has a transmission band at 21GHz and an absorptive band from 5GHz to 13GHz. A good match of TL model results and measurement results verified the validity of TL model in analyzing and optimizing the performances of this kind of absorber.

Stress State Analysis and Failure Mechanisms of Masonry Columns Reinforced with FRP under Concentric Compressive Load

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Jiří Witzany

2016-04-01

Full Text Available The strengthening and stabilization of damaged compressed masonry columns with composites based on fabrics of high-strength fibers and epoxy resin, or polymer-modified cement mixtures, belongs to novel, partially non-invasive and reversible progressive methods. The stabilizing and reinforcing effect of these fabrics significantly applies to masonry structures under concentric compressive loading whose failure mechanism is characterized by the appearance and development of vertical tensile cracks accompanied by an increase in horizontal masonry strain. During the appearance of micro and hairline cracks (10−3 to 10−1 mm, the effect of non-pre-stressed wrapping composite is very small. The favorable effect of passive wrapping is only intensively manifested after the appearance of cracks (10−1 mm and bigger at higher loading levels. In the case of “optimum” reinforcement of a masonry column, the experimental research showed an increase in vertical displacements δy (up to 247%, horizontal displacements δx (up to 742% and ultimate load-bearing capacity (up to 136% compared to the values reached in unreinforced masonry columns. In the case of masonry structures in which no intensive “bed joint filler–masonry unit” interaction occurs, e.g., in regular coursed masonry with little differences in the mechanical characteristics of masonry units and the binder, the reinforcing effect of the fabric applies only partially.

Physical and Mechanical Properties of Sorghum Grains (Sorghum Vulgare

Directory of Open Access Journals (Sweden)

2016-11-01

Full Text Available The physical and mechanical properties of sorghum grains (sorghum vulgare were studied at varying moisture contents of 13%, 20% and 30% (w.b. The four varieties of sorghum grains studied include; Dura, Guinea, Faterita and Kafir. Results indicate that the size ranges were 3.94mm - 4.83mm for Dura variety; 3.75mm - 4.54mm for Guinea variety; 3.21mm - 4.42mm for Kafir variety and 2.70mm - 4.14mm for Faterita variety. Irregularities in the shapes of the grains were observed but all approximated to a sphere. In the mechanical properties, at major diameter, Dura variety had highest rupture force of 1.16kN at 13% moisture content (w.b while the Guinea variety had the lowest rupture force of 0.955kN. In minor diameter, the Dura variety also recorded highest rupture force of 1.12kN at 13% moisture content (w.b while the Kafir variety had the lowest value of 0.952kN. Also at 20% moisture content, the Dura variety had highest rupture force of 1.025kN while the Guinea variety had the lowest rupture force of 0.965kN. The same trend applies in the varieties at 30% moisture content. This is because, increase in moisture content results to decrease in rupture force. And this implies that force beyond these points at these moisture contents may cause damage to the sorghum varieties.

Mechanisms of subsidence for induced damage and techniques for analysis

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