Night Sky Brightness at San Pedro Martir Observatory

NASA Astrophysics Data System (ADS)

Plauchu-Frayn, I.; Richer, M. G.; Colorado, E.; Herrera, J.; Córdova, A.; Ceseña, U.; Ávila, F.

2017-03-01

We present optical UBVRI zenith night sky brightness measurements collected on 18 nights during 2013 to 2016 and SQM measurements obtained daily over 20 months during 2014 to 2016 at the Observatorio Astronómico Nacional on the Sierra San Pedro Mártir (OAN-SPM) in México. The UBVRI data is based upon CCD images obtained with the 0.84 m and 2.12 m telescopes, while the SQM data is obtained with a high-sensitivity, low-cost photometer. The typical moonless night sky brightness at zenith averaged over the whole period is U = 22.68, B = 23.10, V = 21.84, R = 21.04, I = 19.36, and SQM = 21.88 {mag} {{arcsec}}-2, once corrected for zodiacal light. We find no seasonal variation of the night sky brightness measured with the SQM. The typical night sky brightness values found at OAN-SPM are similar to those reported for other astronomical dark sites at a similar phase of the solar cycle. We find a trend of decreasing night sky brightness with decreasing solar activity during period of the observations. This trend implies that the sky has become darker by Δ U = 0.7, Δ B = 0.5, Δ V = 0.3, Δ R=0.5 mag arcsec-2 since early 2014 due to the present solar cycle.

A new model for soft gamma-ray repeaters and anomalous x-ray pulsars using quark stars

NASA Astrophysics Data System (ADS)

Niebergal, Brian Phillip

2007-05-01

If indeed the strange quark matter (SQM) hypothesis is true, then it is highly probable that some stars exist with an interior composed entirely of deconfined quarks. In this thesis the consequences of this SQM hypothesis are explored in the context of strange quark stars (QSs), and the manner in which they manifest themselves, namely Soft-Gamma ray Repeaters (SGRs) and Anomalous X-ray Pulsars (AXPs). Discussed in this thesis is the effect of the highly superconducting SQM, which is the formation of an Abrikosov lattice occupying the entire QS, and the result of spin-down on this lattice due to magnetic braking. By including a degenerate shell or torus surrounding the QS in this model, created during the quark-nova, SGRs and AXPs can be linked into a single classification and every observation of SGRs/AXPs to date can be explained.

Scattering study of the Ne + NeH{sup +}(v{sub 0} = 0, j{sub 0} = 0) → NeH{sup +} + Ne reaction on an ab initio based analytical potential energy surface

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

Koner, Debasish; Panda, Aditya N., E-mail: adi07@iitg.ernet.in; Barrios, Lizandra

2016-01-21

Initial state selected dynamics of the Ne + NeH{sup +}(v{sub 0} = 0, j{sub 0} = 0) → NeH{sup +} + Ne reaction is investigated by quantum and statistical quantum mechanical (SQM) methods on the ground electronic state. The three-body ab initio energies on a set of suitably chosen grid points have been computed at CCSD(T)/aug-cc-PVQZ level and analytically fitted. The fitting of the diatomic potentials, computed at the same level of theory, is performed by spline interpolation. A collinear [NeHNe]{sup +} structure lying 0.72 eV below the Ne + NeH{sup +} asymptote is found to be the most stablemore » geometry for this system. Energies of low lying vibrational states have been computed for this stable complex. Reaction probabilities obtained from quantum calculations exhibit dense oscillatory structures, particularly in the low energy region and these get partially washed out in the integral cross section results. SQM predictions are devoid of oscillatory structures and remain close to 0.5 after the rise at the threshold thus giving a crude average description of the quantum probabilities. Statistical cross sections and rate constants are nevertheless in sufficiently good agreement with the quantum results to suggest an important role of a complex-forming dynamics for the title reaction.« less

FLRW cosmological models with quark and strange quark matters in f(R,T) gravity

NASA Astrophysics Data System (ADS)

Nagpal, Ritika; Singh, J. K.; Aygün, S.

2018-06-01

In this paper, we have studied the magnetized quark matter (QM) and strange quark matter (SQM) distributions in the presence of f(R,T) gravity in the background of Friedmann-Lemaître-Robertson-Walker (FLRW) metric. To get exact solutions of modified field equations we have used f(R,T ) = R + 2 f(T) model given by Harko et al. with two different parametrization of geometrical parameters i.e. the parametrization of the deceleration parameter q , and the scale factor a in hybrid expansion form. Also, we have obtained Einstein Static Universe (ESU) solutions for QM and SQM distributions in f(R,T) gravity and General Relativity (GR). All models in f(R,T) gravity and GR for FRW and ESU Universes with QM also SQM distributions, we get zero magnetic field. These results agree with the solutions of Aktaş and Aygün in f(R,T) gravity. However, we have also discussed the physical consequences of our obtained models.

Spectroscopic (FT-IR, FT-Raman) and quantum mechanical studies of 3t-pentyl-2r,6c-diphenylpiperidin-4-one thiosemicarbazone

NASA Astrophysics Data System (ADS)

Savithiri, S.; Arockia doss, M.; Rajarajan, G.; Thanikachalam, V.; Bharanidharan, S.; Saleem, H.

2015-02-01

In this study, the molecular structure and vibrational spectra of 3t-pentyl2r,6c-diphenylpiperidin-4-one thiosemicarbazone (PDPOTSC) were studied. The ground-state molecular geometry was ascertained by using the density functional theory (DFT)/B3LYP method using 6-31++G(d,p) as a basis set. The vibrational (FT-IR and FT-Raman) spectra of PDPOTSC were computed using DFT/B3LYP and HF methods with 6-31++G(d,p) basis set. The fundamental vibrations were assigned on the basis of the total energy distribution (TED ⩾ 10%) of the vibrational modes, calculated with scaled quantum mechanics (SQM) methods PQS program. The electrical dipole moment (μ) and first hyperpolarizability (βo) values have been computed using DFT/B3LYP and HF methods. The calculated result (βo) shows that the title molecule might have nonlinear optical (NLO) behavior. Atomic charges of C, N, S and molecular electrostatic potential (MEP) were calculated using B3LYP/6-31G++(d,p). The HOMO-LUMO energies were calculated and natural bonding orbital (NBO) analysis has also been carried out.

PREFACE: SQM2007 International Conference on Strangeness in Quark Matter

NASA Astrophysics Data System (ADS)

Šafařík, Karel; Šándor, Ladislav; Tomášik, Boris

2008-04-01

The International Conference on `Strangeness in Quark Matter' (SQM) was held from 24-29 June 2007 at the Congress Hall of the city cultural centre in the charming mediaeval town of Levoča in north-eastern Slovakia. The Institute of Experimental Physics of the Slovak Academy of Science and the Faculty of Science of the P J Šafárik University in Košice shared the duties of main organizers of the conference. SQM2007 was attended by more than 100 participants from about 20 countries. The natural beauty and the rich cultural and historical monuments of the surrounding Spiš (Scepusium) region created an inspiring setting for the scientific, social and cultural framework of the conference. Continuing the trend started at the SQM2006 conference, heavy flavour physics in heavy-ion collisions was a topic given equal importance in the SQM2007 programme alongside strange quark physics. The Symposium for Students, from Students, organized by Christian Klein-Boesing and Boris Tomášik on the basis of the contributed abstracts, was again an integral and successful part of the conference. The jury, drawn from the organizers, awarded William A Horowitz (Columbia University) the title of best student contribution. The good news is that many students and younger researchers attended the conference. This could not have happened without generous support from our sponsors whom we would like to thank for valuable financial support: CERN, Journal of Physics G, the Prešov self-governing region authorities and the Slovak Physical Society. The kind assistance of the mayor of the town of Levoča is also warmly acknowledged. We would like to extend our gratitude to our colleagues and students from the organizing institutions for their diligent work prior to and during the conference, which ensured that everything worked smoothly. Our special thanks go to our secretaries, Adri Chomičová and Mery Šemš'aková, as well as to the management of the SATEL Hotel in Levoča for their highly professional work in preparing and running the conference. We thank all the speakers and session chairpersons for their active contribution to the inspiring scientific atmosphere at the conference. We also thank Emanuele Quercigh for an enlightening after-dinner speech. Finally, it is our pleasure to express thanks to all members of the SQM International Advisory Committee for their valuable input to the scientific programme and conference arrangement.

Using the "customer service framework" to successfully implement patient- and family-centered care.

PubMed

Rangachari, Pavani; Bhat, Anita; Seol, Yoon-Ho

2011-01-01

Despite the growing momentum toward patient- and family-centered care at the federal policy level, the organizational literature remains divided on its effectiveness, especially in regard to its key dimension of involving patients and families in treatment decisions and safety practices. Although some have argued for the universal adoption of patient involvement, others have questioned both the effectiveness and feasibility of patient involvement. In this article, we apply a well-established theoretical perspective, that is, the Service Quality Model (SQM) (also known as the "customer service framework") to the health care context, to reconcile the debate related to patient involvement. The application helps support the case for universal adoption of patient involvement and also question the arguments against it. A key contribution of the SQM lies in highlighting a set of fundamental service quality determinants emanating from basic consumer service needs. It also provides a simple framework for understanding how gaps between consumer expectations and management perceptions of those expectations can affect the gap between "expected" and "perceived" service quality from a consumer's perspective. Simultaneously, the SQM also outlines "management requirements" for the successful implementation of a customer service strategy. Applying the SQM to the health care context therefore, in addition to reconciling the debate on patient involvement, helps identify specific steps health care managers could take to successfully implement patient- and family-centered care. Correspondingly, the application also provides insights into strategies for the successful implementation of policy recommendations related to patient- and family-centered care in health care organizations.

Hoshin Kanri: a technique for strategic quality management.

PubMed

Tennant, C; Roberts, P A

2000-01-01

This paper describes a technique for Strategic Quality Management (SQM), known as Hoshin Kanri, which has been operated as a management system in many Japanese companies since the 1960s. It represents a core aspect of Japanese companies' management systems, and is stated as: the means by which the overall control system and Total Quality Management (TQM) are deployed. Hoshin Kanri is not particularly unique in its concept of establishing and tracking individual goals and objectives, but the manner in which the objectives and the means to achieve them are developed and deployed is. The problem with applying the concept of Strategic Quality Management (SQM) using Hoshin Kanri, is that it can tend to challenge the traditional authoritarian strategic planning models, which have become the paradigms of modern business. Yet Hoshin Kanri provides an appropriate tool for declaration of the strategic vision for the business while integrating goals and targets in a single holistic model. There have been various adaptations of Hoshin Kanri to align the technique to Western thinking and management approaches, yet outside Japan its significance has gone largely unreported. It is proposed that Hoshin Kanri is an effective methodology for SQM, which has a number of benefits over the more conventional planning techniques. The benefits of Hoshin Kanri as a tool for Strategic Quality Management (SQM) compared to conventional planning systems include: integration of strategic objectives with tactical daily management, the application of the plan-do-check-act cycle to business process management, parallel planning and execution methodology, company wide approach, improvements in communication, increased consensus and buy-in to goal setting, and cross-functional-management integration.

Some clarifications about the Bohmian geodesic deviation equation and Raychaudhuri’s equation

NASA Astrophysics Data System (ADS)

Rahmani, Faramarz; Golshani, Mehdi

2018-01-01

One of the important and famous topics in general theory of relativity and gravitation is the problem of geodesic deviation and its related singularity theorems. An interesting subject is the investigation of these concepts when quantum effects are considered. Since the definition of trajectory is not possible in the framework of standard quantum mechanics (SQM), we investigate the problem of geodesic equation and its related topics in the framework of Bohmian quantum mechanics in which the definition of trajectory is possible. We do this in a fixed background and we do not consider the backreaction effects of matter on the space-time metric.

Error estimates for (semi-)empirical dispersion terms and large biomacromolecules.

PubMed

Korth, Martin

2013-10-14

The first-principles modeling of biomaterials has made tremendous advances over the last few years with the ongoing growth of computing power and impressive developments in the application of density functional theory (DFT) codes to large systems. One important step forward was the development of dispersion corrections for DFT methods, which account for the otherwise neglected dispersive van der Waals (vdW) interactions. Approaches at different levels of theory exist, with the most often used (semi-)empirical ones based on pair-wise interatomic C6R(-6) terms. Similar terms are now also used in connection with semiempirical QM (SQM) methods and density functional tight binding methods (SCC-DFTB). Their basic structure equals the attractive term in Lennard-Jones potentials, common to most force field approaches, but they usually use some type of cutoff function to make the mixing of the (long-range) dispersion term with the already existing (short-range) dispersion and exchange-repulsion effects from the electronic structure theory methods possible. All these dispersion approximations were found to perform accurately for smaller systems, but error estimates for larger systems are very rare and completely missing for really large biomolecules. We derive such estimates for the dispersion terms of DFT, SQM and MM methods using error statistics for smaller systems and dispersion contribution estimates for the PDBbind database of protein-ligand interactions. We find that dispersion terms will usually not be a limiting factor for reaching chemical accuracy, though some force fields and large ligand sizes are problematic.

High-loading, 1800 ft/sec tip speed transonic compressor fan stage. 1: Aerodynamic and mechanical design

NASA Technical Reports Server (NTRS)

Morris, A. L.; Halle, J. E.; Kennedy, E. E.

1972-01-01

A single stage fan with a tip speed of 1800 ft/sec (548.6m/sec) and hub/tip ratio of 0.5 was designed to produce a pressure ratio of 2.285:1 with an adiabatic efficiency of 84.0%. The design flow per inlet annulus area is 38.7 lbm/sq ft-sec (188.9KG/sqm-sec). Rotor blades have modified multiple-circular-arc and precompression airfoil sections. The stator vanes have multiple-circular-arc airfoil sections.

Wind Power: A Renewable Energy Source for Mars Transit Vehicle

NASA Technical Reports Server (NTRS)

Flynn, Michael; Kohout, Lisa; Kliss, Mark (Technical Monitor)

1998-01-01

The Martian environment presents significant design challenges for the development of power generation systems. Nuclear-based systems may not be available due to political and safety concerns. The output of photovoltaics are limited by a solar intensity of 580 W/sqm as compared to 1353 W/sqm on Earth. The presence of dust particles in the Mars atmosphere will further reduce the photovoltaic output. Also, energy storage for a 12-hour night period must be provided. In this challenging environment, wind power generation capabilities may provide a viable option as a Martian power generation system. This paper provides an analysis of the feasibility of such a system.

Charges on Strange Quark Nuggets in Space

NASA Technical Reports Server (NTRS)

Teplitz, v.; Bhatia, A.; Abers, E.; Dicus, D.; Repko, Wayne; Rosenbaum, D.

2008-01-01

Witten (1984): 3 quark flavors implies same P.E., but less K.E. by Pauli Principle. Farhi and Jaffe find SQN B.E./q rises to asymptotic value as N=A/3 rises. A. De Rujula and S. Glashow identify bunch of methods of detecting SQNs. M. Alford, K.Rajagopa1, and F.Wilczek find Cooper pairing of SQN q's. Primordial: depends on cooling by evaporation being less than cooling by neutrino emission and any other mechanisms. Evap approx. MA(sup 2/3); neutrinos NM. M>10{20} works. Collisions of SQS's from NS binaries. Explosive events could give trifecta: gamma absorption for E>2m(e); emission at 2m(e); and emission at m(e-) from e+ production. There are questions of e+ production in COG, and of pair instability Sne. SQM roles possible. Possible detection of SQN emission line from e- capture during X-ray flare needs estimate.

Natural bond orbital analysis, electronic structure, non-linear properties and vibrational spectral analysis of L-histidinium bromide monohydrate: a density functional theory.

PubMed

Sajan, D; Joseph, Lynnette; Vijayan, N; Karabacak, M

2011-10-15

The spectroscopic properties of the crystallized nonlinear optical molecule L-histidinium bromide monohydrate (abbreviated as L-HBr-mh) have been recorded and analyzed by FT-IR, FT-Raman and UV techniques. The equilibrium geometry, vibrational wavenumbers and the first order hyperpolarizability of the crystal were calculated with the help of density functional theory computations. The optimized geometric bond lengths and bond angles obtained by using DFT (B3LYP/6-311++G(d,p)) show good agreement with the experimental data. The complete assignments of fundamental vibrations were performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. The natural bond orbital (NBO) analysis confirms the occurrence of strong intra and intermolecular N-H⋯O hydrogen bonding. Copyright © 2011 Elsevier B.V. All rights reserved.

EPRB Gedankenexperiment and Entanglement with Classical Light Waves

NASA Astrophysics Data System (ADS)

Rashkovskiy, Sergey A.

2018-06-01

In this article we show that results similar to those of the Einstein-Podolsky-Rosen-Bohm (EPRB) Gedankenexperiment and entanglement of photons can be obtained using weak classical light waves if we take into account the discrete (atomic) structure of the detectors and a specific nature of the light-atom interaction. We show that the CHSH (Clauser, Horne, Shimony, and Holt) criterion in the EPRB Gedankenexperiment with classical light waves can exceed not only the maximum value SHV=2 that is predicted by the local hidden-variable theories but also the maximum value S_{QM} = 2√2 predicted by quantum mechanics.

Smoothing optimization of supporting quadratic surfaces with Zernike polynomials

NASA Astrophysics Data System (ADS)

Zhang, Hang; Lu, Jiandong; Liu, Rui; Ma, Peifu

2018-03-01

A new optimization method to get a smooth freeform optical surface from an initial surface generated by the supporting quadratic method (SQM) is proposed. To smooth the initial surface, a 9-vertex system from the neighbor quadratic surface and the Zernike polynomials are employed to establish a linear equation system. A local optimized surface to the 9-vertex system can be build by solving the equations. Finally, a continuous smooth optimization surface is constructed by stitching the above algorithm on the whole initial surface. The spot corresponding to the optimized surface is no longer discrete pixels but a continuous distribution.

Monitoring Light Pollution on the Starlight Reserve of Montsec

NASA Astrophysics Data System (ADS)

Ribas, S. J.; Paricio, S.; Canal-Domingo, R.; Gustems, L.; Calvo, C. O.

2015-05-01

Montsec Mountains are a special protected place in Catalonia (NE of Iberian Peninsula). Since 2013 the site has been declared Starlight Reserve and Touristic Destination. In the last three years different projects took place in Montsec to evaluate the quality of night sky and the effects of Light Pollution of nearby (and not so nearby) municipalities. Using SQM techniques in RoadRunner configuration (installed on a car) we have evaluated all the region (1 600 km^2) and we determined the distribution of night sky brightness detecting some excellent areas with values around 21.5--22.0 mags. In addition we have evaluated the effects of the closest big city (Lleida with around 200 000 inhabitants) and we have estimated long distance effects of this city on the natural sky. The effect is detected on zenith up to 25 km away from the city. These data show the critical problem of the long-distance effects of LP on protected areas. To complete the monitoring of the region, a new SQM network is ongoing in cooperation with Parc Astronòmic Montsec and Catalan Service against Light Pollution. During 2014 six SQM permanent detectors are starting their measurements around the area of Montsec and major cities that affects this protected area. This data could be combined with meteorological data (clouds, humidity, etc) in some of the evaluation sites.

The Assembled Solar Eclipse Package (ASEP) in Bangka Indonesia during the total solar eclipse on March 9, 2016

NASA Astrophysics Data System (ADS)

Puji Asmoro, Cahyo; Wijaya, Agus Fany Chandra; Dwi Ardi, Nanang; Abdurrohman, Arman; Aria Utama, Judhistira; Sutiadi, Asep; Hikmat; Ramlan Ramalis, Taufik; Suyardi, Bintang

2016-11-01

The Assembled Solar Eclipse Package (ASEP) is not only an integrated apparatus constructed to obtain imaging data during solar eclipse, but also it involved sky brightness and live streaming requirement. Main four parts of ASEP are composed by two imaging data recorders, one high definition video streaming camera, and a sky quality meter instrument (SQM) linked by a personal computer and motorized mounting. The parts are common instruments which are used for education or personal use. The first part is used to capture corona and prominence image during totality. For the second part, video is powerful data in order to educate public through web streaming lively. The last part, SQM is used to confirm our imaging data during obscuration. The perfect prominence picture was obtained by one of the data capture using William-Optics F=388mm with Nikon DSLR D3100. In addition, the diamond ring and corona were recorded by the second imaging tool using Sky Watcher F=910mm with Canon DSLR 60D. The third instrument is the Sony HXR MC5 streaming set to be able to broadcast to public domain area via official website. From the SQM, the value of the darkness during totality is quiet similar as a dawn condition. Finally, ASEP was entirely successful and be able to fulfil our competency as educational researcher in university.

Quantum mechanical study of the proton exchange in the ortho-para H2 conversion reaction at low temperature.

PubMed

Honvault, P; Jorfi, M; González-Lezana, T; Faure, A; Pagani, L

2011-11-14

Ortho-para H(2) conversion reactions mediated by the exchange of a H(+) proton have been investigated at very low energy for the first time by means of a time independent quantum mechanical (TIQM) approach. State-to-state probabilities and cross sections for H(+) + H(2) (v = 0, j = 0,1) processes have been calculated for a collision energy, E(c), ranging between 10(-6) eV and 0.1 eV. Differential cross sections (DCSs) for H(+) + H(2) (v = 0, j = 1) → H(+) + H(2) (v' = 0, j' = 0) for very low energies only start to develop a proper global minimum around the sideways scattering direction (θ≈ 90°) at E(c) = 10(-3) eV. Rate coefficients, a crucial information required for astrophysical models, are provided between 10 K and 100 K. The relaxation ortho-para process j = 1 → j' = 0 is found to be more efficient than the j = 0 → j' = 1 conversion at low temperatures, in line with the extremely small ratio between the ortho and para species of molecular hydrogen predicted at the temperature of interstellar cold molecular clouds. The results obtained by means of a statistical quantum mechanical (SQM) model, which has previously proved to provide an adequate description of the dynamics of the title reactions at a higher collision energy regime, have been compared with the TIQM results. A reasonable good agreement has been found with the only exception of the DCSs for the H(+) + H(2) (v = 0, j = 1) → H(+) + H(2) (v' = 0, j' = 0) process at very low energy. SQM cross sections are also slightly below the quantum results. Estimates for the rate coefficients, in good accord with the TIQM values, are a clear improvement with respect to pioneering statistical studies on the reaction.

Chlorhexidine: beta-cyclodextrin inhibits yeast growth by extraction of ergosterol.

PubMed

Teixeira, K I R; Araújo, P V; Sinisterra, R D; Cortés, M E

2012-04-01

Chlorhexidine (Cx) augmented with beta-cyclodextrin (β-cd) inclusion compounds, termed Cx:β-cd complexes, have been developed for use as antiseptic agents. The aim of this study was to examine the interactions of Cx:β-cd complexes, prepared at different molecular ratios, with sterol and yeast membranes. The Minimal Inhibitory Concentration (MIC) against the yeast Candida albicans (C.a.) was determined for each complex; the MICs were found to range from 0.5 to 2 μg/mL. To confirm the MIC data, quantitative analysis of viable cells was performed using trypan blue staining. Mechanistic characterization of the interactions that the Cx:β-cd complexes have with the yeast membrane and assessment of membrane morphology following exposure to Cx:β-cd complexes were performed using Sterol Quantification Method analysis (SQM) and scanning electron microscopy (SEM). SQM revealed that sterol extraction increased with increasing β-cd concentrations (1.71 ×10(3); 1.4 ×10(3); 3.45 ×10(3), and 3.74 ×10(3) CFU for 1:1, 1:2, 1:3, and 1:4, respectively), likely as a consequence of membrane ergosterol solubilization. SEM images demonstrated that cell membrane damage is a visible and significant mechanism that contributes to the antimicrobial effects of Cx:β-cd complexes. Cell disorganization increased significantly as the proportion of β-cyclodextrin present in the complex increased. Morphology of cells exposed to complexes with 1:3 and 1:4 molar ratios of Cx:β-cd were observed to have large aggregates mixed with yeast remains, representing more membrane disruption than that observed in cells treated with Cx alone. In conclusion, nanoaggregates of Cx:β-cd complexes block yeast growth via ergosterol extraction, permeabilizing the membrane by creating cluster-like structures within the cell membrane, possibly due to high amounts of hydrogen bonding.

Identification of Serine Conformers by Matrix-Isolation IR Spectroscopy Aided by Near-Infrared Laser Induced Conformational Change, 2D Correlation Analysis, and Quantum Mechanical Anharmonic Computations

PubMed Central

Najbauer, Eszter E.; Bazsó, Gábor; Apóstolo, Rui; Fausto, Rui; Biczysko, Malgorzata; Barone, Vincenzo; Tarczay, György

2018-01-01

The conformers of α-serine were investigated by matrix-isolation IR spectroscopy combined with NIR laser irradiation. This method, aided by 2D correlation analysis, enabled unambiguously grouping the spectral lines to individual conformers. On the basis of comparison of at least nine experimentally observed vibrational transitions of each conformer with empirically scaled (SQM) and anharmonic (GVPT2) computed IR spectra, 6 conformers were identified. In addition, the presence of at least one more conformer in Ar matrix was proved, and a short-lived conformer with a half-live of (3.7±0.5)·103 s in N2 matrix was generated by NIR irradiation. The analysis of the NIR laser induced conversions revealed that the excitation of the stretching overtone of both the side-chain and the carboxylic OH groups can effectively promote conformational changes, but remarkably different paths were observed for the two kinds of excitations. PMID:26201050

Molecular structure, vibrational spectra, NBO analysis, first hyperpolarizability, and HOMO-LUMO studies of 2-amino-4-hydroxypyrimidine by density functional method

NASA Astrophysics Data System (ADS)

Jeyavijayan, S.

2015-04-01

This study is a comparative analysis of FTIR and FT-Raman spectra of 2-amino-4-hydroxypyrimidine. The total energies of different conformations have been obtained from DFT (B3LYP) method with 6-31+G(d,p) and 6-311++G(d,p) basis sets. The barrier of planarity between the most stable and planar form is also predicted. The molecular structure, vibrational wavenumbers, infrared intensities, Raman scattering activities were calculated for the molecule using the B3LYP density functional theory (DFT) method. The computed values of frequencies are scaled using multiple scaling factors to yield good coherence with the observed values. Reliable vibrational assignments were made on the basis of total energy distribution (TED) along with scaled quantum mechanical (SQM) method. The stability of the molecule arising from hyperconjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Non-linear properties such as electric dipole moment (μ), polarizability (α), and hyperpolarizability (β) values of the investigated molecule have been computed using B3LYP quantum chemical calculation. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Besides, molecular electrostatic potential (MEP), Mulliken's charges analysis, and several thermodynamic properties were performed by the DFT method.

Light pollution: measuring and modelling skyglow. An application in two Portuguese reserves

NASA Astrophysics Data System (ADS)

Lima, Raul Cerveira Pinto Sousa

Outdoors human-made lighting at night causes sky glow, one of the effects of light pollution. Sky glow is rising with the growth of world population. Urban inhabitants are increasingly deprived from a starry sky. However, since light propagates to regions far from where it is produced, light pollution spreads to places where few or none artificial light at night existed, disturbing the quality of the night sky. In this work we assess for the first time the sky brightness of two regions in Portugal, the Peneda-Geres National Park, and the recently created Starlight Reserve Dark Sky® Alqueva. We used a portable unit, a Unihedron Sky Quality Meter-L (SQM-L), to measure the luminance of the night sky. We also tested the SQM-L in a laboratory to a more thorough analysis of the device, and to check the effect of polarization on the unit, suggested by our observations and other users. Our results suggest that the SQM-L is not affected by any measurable effect of polarization, but some guidelines to use the SQM-L in the field are provided based on our work. The data from the field measurement was used to compare to one light pollution propagation model (Kocifaj, 2007), using VIIRS DNB satellite upwards radiance as input to the model. The results obtained from the model are favourably compared to the field measurements. We proceeded to a set of tests with the model to find the best fit. Our best results were achieved by analysing the data by night rather than the global set of data. Our first results were used to apply to the classification of the region of Alqueva to a Starlight Tourism Destination. That classification was attained during the course of this work (December 2011). A guideline on the Peneda-Geres National Park was also implemented after our first results were provided. We believe we have achieved a set of results in a set of parallel issues all related to light pollution that we hope may contribute to the current knowledge on this area of research.

Software Quality Metrics: A Software Management Monitoring Method for Air Force Logistics Command in Its Software Quality Assurance Program for the Quantitative Assessment of the System Development Life Cycle under Configuration Management.

DTIC Science & Technology

1982-03-01

pilot systems. Magnitude of the mutant error is classified as: o Program does not compute. o Program computes but does not run test data. o Program...14 Test and Integration ... ............ .. 105 15 The Mapping of SQM to the SDLC ........ ... 108 16 ADS Development .... .............. . 224 17...and funds. While the test phase concludes the normal development cycle, one should realize that with software the development continues in the

Structure analysis and spectroscopic characterization of 2-Fluoro-3-Methylpyridine-5-Boronic Acid with experimental (FT-IR, Raman, NMR and XRD) techniques and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Alver, Özgür; Dikmen, Gökhan

2016-03-01

Possible stable conformers, geometrical molecular structures, vibrational properties as well as band assignments, nuclear magnetic shielding tensors of 2-Fluoro-3-Methylpyridine-5-Boronic Acid (2F3MP5BA) were studied experimentally and theoretically using FT-IR, Raman, (CP/MAS) NMR and XRD spectroscopic methods. FT-IR and Raman spectra were evaluated in the region of 3500-400 cm-1, and 3200-400 cm-1, respectively. The optimized geometric structures, vibrational wavenumbers and nuclear magnetic shielding tensors were examined using Becke-3-Lee-Yang-Parr (B3LYP) hybrid density functional theory method with 6-311++G(d, p) basis set. 1H, 13C NMR chemical shifts were calculated using the gauge invariant atomic orbital (GIAO) method. 1H, 13C, APT and HETCOR NMR experiments of title molecule were carried out in DMSO solution. 13C CP/MAS NMR measurement was done with 4 mm zirconium rotor and glycine was used as an external standard. Single crystal of 2F3MP5BA was also prepared for XRD measurements. Assignments of vibrational wavenumbers were also strengthened by calculating the total energy distribution (TED) values using scaled quantum mechanical (SQM) method.

Sea WiFS Postlaunch Technical Report Series. Volume 8; The SeaBOARR-99 Field Campaign

NASA Technical Reports Server (NTRS)

Hooker, Stanford B. (Editor); Firestone, Elaine R. (Editor); Lazin, Gordana (Editor)

2000-01-01

This report documents the scientific activities during the second Sea-viewing Wide Field-of-view Sensor (Sea- WIFS) Bio-Optical Algorithm Round-Robin (SeaBOARR-99) field campaign, which took place from 2 May to 7 June 1999 on board the Royal Research Ship James Clark Ross during the eighth Atlantic Meridional Transect cruise (AMT-8). The ultimate objective of the SeaBOARR activity is to evaluate the effect of different measurement protocols on bio-optical algorithms using data from a variety of field campaigns. The SeaBOARR-99 field campaign was concerned with collecting a high quality data set of simultaneous in-water and above-water radiometric measurements. The deployment goals documented in this report were to: a) use four different surface glint correction methods to compute water-leaving radiances, Lw(lambda), from above-water data; b) use two different in-water profiling systems and three different methods to compute Lw(lambda) from in-water data; c) use instruments with a common calibration history to minimize intercalibration uncertainties; d) monitor the calibration stability of the instruments in the field with the original SeaWiFS Quality Monitor (SQM) and a commercial, second-generation device called the SQM-II, thereby allowing a distinction between differences in methods from changes in instrument performance; and e) compare the Lw(lambda) values estimated from the above- water and in- water measurements. In addition to describing the instruments deployed and the data collected, a preliminary analysis of part of the SeaBOARR-99 data set is presented (using only the data collected during clear sky, calm sea, and Case-I waters).

Quantum mechanics on phase space: The hydrogen atom and its Wigner functions

NASA Astrophysics Data System (ADS)

Campos, P.; Martins, M. G. R.; Fernandes, M. C. B.; Vianna, J. D. M.

2018-03-01

Symplectic quantum mechanics (SQM) considers a non-commutative algebra of functions on a phase space Γ and an associated Hilbert space HΓ, to construct a unitary representation for the Galilei group. From this unitary representation the Schrödinger equation is rewritten in phase space variables and the Wigner function can be derived without the use of the Liouville-von Neumann equation. In this article the Coulomb potential in three dimensions (3D) is resolved completely by using the phase space Schrödinger equation. The Kustaanheimo-Stiefel(KS) transformation is applied and the Coulomb and harmonic oscillator potentials are connected. In this context we determine the energy levels, the amplitude of probability in phase space and correspondent Wigner quasi-distribution functions of the 3D-hydrogen atom described by Schrödinger equation in phase space.

PREFACE: 15th International Conference on Strangeness in Quark Matter (SQM2015)

NASA Astrophysics Data System (ADS)

Alvarez-Castillo, D.; Blaschke, D.; Kekelidze, V.; Matveev, V.; Sorin, A.

2016-01-01

The 15th International Conference Strangeness in Quark Matter (SQM) took place at the Veksler and Baldin Laboratory of High Energy Physics (VBLHEP) of the Joint Institute for Nuclear Research (JINR) in Dubna in the period July 6 -11, with a record participation of 244 people from 31 countries! The previous meeting of the series in Birmingham 2013 had collected 158 physicists from 25 countries [J. Phys. Conf. Ser. 509, 011001 (2014)]. At SQM-2015, there was also a record participation of young scientist; every 4th conference attendee did not yet hold a PhD degree! There was a special program of 4 general lectures, a devoted session of parallel talks for Young Talents and the Helmholtz International Summer School (HISS) with 16 lecturers on the topics regarding Dense Matter (29.06.-11.07.) as a satellite event at the Bogoliubov Laboratory of Theoretical Physics (BLTP) and at VBLHEP. Another satellite event was the Round TableWorkshop on Physics at NICA, jointly organized by JINR and the Republic of South Africa on July 5, 2015. The selection of Dubna as the place for SQM-2015 conference by the International Advisory Committee (IAC) demonstrates the broad interest of the community in the progress of the Russian Megascience Project on the Nuclotron-based Ion Collider Facility (NICA) hosted at JINR Dubna. In a few years from now the experiments planned at NICA will produce data that provide new information of unprecedented accuracy which will help to answer some of the key questions which are topical at this conference. The SQM-2015 conference had an ambitious scientific program with 38 plenary talks, 97 parallel talks in 7 topical directions and 39 posters reporting the state of the research and the future directions in the fields of strangeness, heavy avors and bulk physics, suggested by the IAC to be the subtitle of the conference from 2016 onwards. Most of the contributions are represented in these Proceedings which we recommend to the community! We gratefully acknowledge support from the JINR Dubna, the Russian Foundation for Basic Research, the Bundesministerium für Bildung und Forschung via the Heisenberg-Landau program, the Ministerstwo Nauki i Szkolnistwa Wyższego via the Bogoliubov-Infeld program, the LOEWE program via HIC for FAIR, the Helmholtz Association with their centres DESY, FZ Jülich, GSI Darmstadt, HZ Dresden-Rossendorf, Karlsruhe Institute of Technology and the Helmholtz Institutes in Mainz and Jena via the HISS programme. We thank the IAC for their help and advice in planning the conference, and we are grateful to the members of the Local Organisation Committee for their help in during the conference as well as to Niels-Uwe Bastian, Alexandra Friesen, Mark Alexander Kaltenborn and Irina Pirozhenko for their assistance in preparing these Proceedings.

Experimental and theoretical study of p-nitroacetanilide

NASA Astrophysics Data System (ADS)

Gnanasambandan, T.; Gunasekaran, S.; Seshadri, S.

2014-01-01

The spectroscopic properties of the p-nitroacetanilide (PNA) were examined by FT-IR, FT-Raman and UV-Vis techniques. FT-IR and FT-Raman spectra in solid state were observed in the region 4000-400 cm-1 and 3500-100 cm-1, respectively. The UV-Vis absorption spectrum of the compound that dissolved in ethanol was recorded in the range of 200-400 nm. The structural and spectroscopic data of the molecule in the ground state were calculated by using density functional theory (DFT) employing B3LYP methods with the 6-31G(d,p) and 6-311+G(d,p) basis sets. The geometry of the molecule was fully optimized, vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. Thermodynamic properties like entropy, heat capacity and enthalpy have been calculated for the molecule. HOMO-LUMO energy gap has been calculated. The intramolecular contacts have been interpreted using natural bond orbital (NBO) and natural localized molecular orbital (NLMO) analysis. Important non-linear optical (NLO) properties such as electric dipole moment and first hyperpolarizability have been computed using B3LYP quantum chemical calculation.

Theoretical investigations on molecular structure, vibrational spectra, HOMO, LUMO, NBO analysis and hyperpolarizability calculations of thiophene-2-carbohydrazide.

PubMed

Balachandran, V; Janaki, A; Nataraj, A

2014-01-24

The Fourier-Transform infrared and Fourier-Transform Raman spectra of thiophene-2-carbohydrazide (TCH) was recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1). Quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of TCH were carried out by DFT (B3LYP) method with 6-311++G(d,p) as basis set. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. Stability of the molecule arising from hyper conjugative interaction and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. UV spectrum was measured in different solvent. The energy and oscillator strength are calculated by Time Dependant Density Functional Theory (TD-DFT) results. The calculated HOMO and LUMO energies also confirm that charge transfer occurs within the molecule. The complete assignments were performed on the basis of the potential energy distribution (PED) of vibrational modes, calculated with scaled quantum mechanics (SQM) method. Finally the theoretical FT-IR, FT-Raman, and UV spectra of the title molecule have also been constructed. Copyright © 2013 Elsevier B.V. All rights reserved.

Theoretical investigation on the molecular structure, Infrared, Raman and NMR spectra of para-halogen benzenesulfonamides, 4-X-C 6H 4SO 2NH 2 (X = Cl, Br or F)

NASA Astrophysics Data System (ADS)

Karabacak, Mehmet; Çınar, Mehmet; Çoruh, Ali; Kurt, Mustafa

2009-02-01

In the present study, the structural properties of para-halogen benzenesulfonamides, 4-XC 6H 4SO 2NH 2 (4-chlorobenzenesulfonamide (I), 4-bromobenzenesulfonamide (II) and 4-fluorobenzenesulfonamide (III)) have been studied extensively utilizing ab initio Hartree-Fock (HF) and density functional theory (DFT) employing B3LYP exchange correlation. The vibrational frequencies were calculated and scaled values were compared with experimental values. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. The effects of the halogen substituent on the characteristic benzenesulfonamides bands in the spectra are discussed. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecules were calculated using the Gauge-Invariant Atomic Orbital (GIAO) method. Finally, geometric parameters, vibrational bands and chemical shifts were compared with available experimental data of the molecules. The fully optimized geometries of the molecules were found to be consistent with the X-ray crystal structures. The observed and calculated frequencies and chemical shifts were found to be in very good agreement.

Quark Matter May Not Be Strange.

PubMed

Holdom, Bob; Ren, Jing; Zhang, Chen

2018-06-01

If quark matter is energetically favored over nuclear matter at zero temperature and pressure, then it has long been expected to take the form of strange quark matter (SQM), with comparable amounts of u, d, and s quarks. The possibility of quark matter with only u and d quarks (udQM) is usually dismissed because of the observed stability of ordinary nuclei. However, we find that udQM generally has lower bulk energy per baryon than normal nuclei and SQM. This emerges in a phenomenological model that describes the spectra of the lightest pseudoscalar and scalar meson nonets. Taking into account the finite size effects, udQM can be the ground state of baryonic matter only for baryon number A>A_{min} with A_{min}≳300. This ensures the stability of ordinary nuclei and points to a new form of stable matter just beyond the periodic table.

Lecture: fotemustine in brain tumors.

PubMed

Silvani, A; Gaviani, P; Lamperti, E; Botturi, A; Ferrari, D; Simonetti, G; Salmaggi, A

2011-11-01

Fotemustine (FTMS) is a third-generation nitrosourea, in preclinical studies, FTMS compared favorably with carmustine (BCNU) and lomustine (CCNU) against several human tumor cell lines. In conventional schedule, FTMS is administered at a dose of 100 mg/sqm/week for three consecutive weeks as induction (I) treatment, followed by 100 mg/sqm every three weeks, after a 5-week rest, as maintenance (M). Several Italian groups reported the results using FTMS in malignant glioma patients recurring after temozolomide standard treatment. In these papers, the 6-progression free survival are ranging from 20 to 52%. With the schedule (I + M) myelosuppression is observed in more than 30% of patients, and thrombocytopenia and leukopenia are more frequent and significant in Temozolomide pretreated patients. On the bases of the hematological toxicities several authors experimented new schedules of FTMS administrated at low doses. Recently, some authors reported the interesting results of a multicenter study on recurrent glioblastoma multiforme patients combining FTMS with new antiangiogentic agent bevacizumab.

Quark Matter May Not Be Strange

NASA Astrophysics Data System (ADS)

Holdom, Bob; Ren, Jing; Zhang, Chen

2018-06-01

If quark matter is energetically favored over nuclear matter at zero temperature and pressure, then it has long been expected to take the form of strange quark matter (SQM), with comparable amounts of u , d , and s quarks. The possibility of quark matter with only u and d quarks (u d QM ) is usually dismissed because of the observed stability of ordinary nuclei. However, we find that u d QM generally has lower bulk energy per baryon than normal nuclei and SQM. This emerges in a phenomenological model that describes the spectra of the lightest pseudoscalar and scalar meson nonets. Taking into account the finite size effects, u d QM can be the ground state of baryonic matter only for baryon number A >Amin with Amin≳300 . This ensures the stability of ordinary nuclei and points to a new form of stable matter just beyond the periodic table.

COMMITTEES: SQM2008-International Conference on Strangeness in Quark Matter SQM2008-International Conference on Strangeness in Quark Matter

NASA Astrophysics Data System (ADS)

2008-04-01

Local Organising Committee Xiangzhou Cai (SINPA) Weiqin Chao (CCAST) Liewen Chen (SJTU) Jianping Cheng (Tsinghua University) Jinghua Fu (CCNU) Yuanning Gao (Tsinghua University) Xiaomei Li (CIAE) Zuotang Liang (Shandong University) Feng Liu (CCNU), Co-chair Yuxin Liu (PKU) Qing Wang (Tsinghua University) Qun Wang (USTC) Hushan Xu (IMP) Daicui Zhou (CCNU) Pengfei Zhuang (Tsinghua University), Co-chair Bingsong Zou (IHEP) International Advisory Committee Jörg Aichelin, Nantes Federico Antinori, Padova Tamás Biró, Budapest Peter Braun-Munzinger, GSI Jean Cleymans, Cape Town László Csernai, Bergen Timothy Hallman, BNL Huan Zhong Huang, UCLA Takeshi Kodama, Rio de Janeiro Carlos Lourenço, CERN Yu-Gang Ma, Shanghai Jes Masden, Aarhus Yasuo Miake, Tsukuba Berndt Müller, Duke Grazyna Odyniec, LBNL Helmut Oeschler, Darmstadt Johann Rafelski, Arizona Hans Georg Ritter, LBNL Karel Šafařík, CERN Jack Sandweiss, Yale George S F Stephans, MIT Horst Stöcker, Frankfurt Thomas Ullrich, BNL Nu Xu, LBNL William A Zajc, Columbia

Aqueous chloride stress corrosion cracking of titanium: A comparison with environmental hydrogen embrittlement

NASA Technical Reports Server (NTRS)

Nelson, H. G.

1973-01-01

The physical characteristics of stress corrosion cracking of titanium in an aqueous chloride environment are compared with those of embrittlement of titanium by a gaseous hydrogen environment in an effort to help contribute to the understanding of the possible role of hydrogen in the complex stress corrosion cracking process. Based on previous studies, the two forms of embrittlement are shown to be similar at low hydrogen pressures (100 N/sqm) but dissimilar at higher hydrogen pressures. In an effort to quantify this comparison, tests were conducted in an aqueous chloride solution using the same material and test techniques as had previously been employed in a gaseous hydrogen environment. The results of these tests strongly support models based on hydrogen as the embrittling species in an aqueous chloride environment. Further, it is shown that if hydrogen is the causal species, the effective hydrogen fugacity at the surface of titanium exposed to an aqueous chloride environment is equivalent to a molecular hydrogen pressure of approximately 10 N/sqm.

Langmuir wave turbulence transition in a model of stimulated Raman scatter

NASA Astrophysics Data System (ADS)

Rose, Harvey A.

2000-06-01

In a one-dimensional stationary slab model, it is found that once the stimulated Raman scatter (SRS) homogeneous growth rate, γ0, exceeds a threshold value, γT, there exists a local, finite amplitude instability, which leads to Langmuir wave turbulence (LWT). Given energetic enough initial conditions, this allows forward SRS, a linearly convective instability, to be nonlinearly self-sustaining for γ0>γT. Levels of forward scatter, much larger than predicted by the linear amplification of thermal fluctuations, are then accessible. The Stochastic quasilinear Markovian (SQM) model of SRS interacting with LWT predicts a jump in the value of <ɛ>, the mean energy injection rate from the laser to the plasma, across this threshold, while one-dimensional plasma slab simulations reveal large fluctuations in ɛ, and a smooth variation of <ɛ> with γ0. Away from γT, <ɛ> is well predicted by the SQM. If a background density ramp is imposed, LWT may lead to loss of SRS gradient stabilization for γ0≪γT.

Impact of service quality management (SQM) practices on Indian railways : study of South Central Railways.

DOT National Transportation Integrated Search

2010-09-01

The main objective of this study is to present a framework developed for assisting Railways to monitor and : control the quality of services provided to passengers. The study evaluated the passenger Rail Service quality of : Indian Railways by develo...

Quantum chemical calculation (electronic and topologic) and experimental (FT-IR, FT-Raman and UV) analysis of isonicotinic acid N-oxide

NASA Astrophysics Data System (ADS)

Karaca, Caglar; Atac, Ahmet; Karabacak, Mehmet

2015-04-01

In this work, the molecular conformation, vibrational and electronic analysis of isonicotinic acid N-oxide (iso-NANO) were presented in the ground state using experimental techniques (FT-IR, FT-Raman and UV) and density functional theory (DFT) employing B3LYP exchange correlation with the 6-311++G(d,p) basis set. The geometry optimization and energies associated possible two conformers (Rot-I and Rot-II) were computed. The vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and PQS program. The obtained structures were analyzed with the Atoms in Molecules (AIMs) methodology. The computational results diagnose the most stable conformer of iso-NANO as the Rot-I form. Total density of state (TDOS) and partial density of state (PDOS) and also overlap population density of state (OPDOS) diagrams analysis for the most stable conformer (Rot-I) were calculated using the same method. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures were calculated. As a result, the optimized geometry and calculated spectroscopic data show a good agreement with the experimental results.

Experimental and theoretical study of p-nitroacetanilide.

PubMed

Gnanasambandan, T; Gunasekaran, S; Seshadri, S

2014-01-03

The spectroscopic properties of the p-nitroacetanilide (PNA) were examined by FT-IR, FT-Raman and UV-Vis techniques. FT-IR and FT-Raman spectra in solid state were observed in the region 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The UV-Vis absorption spectrum of the compound that dissolved in ethanol was recorded in the range of 200-400 nm. The structural and spectroscopic data of the molecule in the ground state were calculated by using density functional theory (DFT) employing B3LYP methods with the 6-31G(d,p) and 6-311+G(d,p) basis sets. The geometry of the molecule was fully optimized, vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. Thermodynamic properties like entropy, heat capacity and enthalpy have been calculated for the molecule. HOMO-LUMO energy gap has been calculated. The intramolecular contacts have been interpreted using natural bond orbital (NBO) and natural localized molecular orbital (NLMO) analysis. Important non-linear optical (NLO) properties such as electric dipole moment and first hyperpolarizability have been computed using B3LYP quantum chemical calculation. Copyright © 2013 Elsevier B.V. All rights reserved.

Flai (fludarabine, cytarabine, idarubicin) plus low-dose Gemtuzumab Ozogamicin as induction therapy in CD33-positive AML: Final results and long term outcome of a phase II multicenter clinical trial.

PubMed

Candoni, Anna; Papayannidis, Cristina; Martinelli, Giovanni; Simeone, Erica; Gottardi, Michele; Iacobucci, Ilaria; Gherlinzoni, Filippo; Visani, Giuseppe; Baccarani, Michele; Fanin, Renato

2018-05-01

The aim of this prospective clinical trial was to evaluate the efficacy and safety of a combination of Gemtuzumab-Ozogamicin (GO) and FLAI scheme (fludarabine, cytarabine, idarubicin) as a first-line therapy in CD33 positive AML. We treated 130 patients, aged <65, with a median age of 52 years. FLAI-GO induction regimen included fludarabine (30 mg/sqm) and cytarabine (2 g/sqm) on days 1-5; idarubicin (10 mg/sqm) on days 1, 3, and 5; and GO (3 mg/sqm) on day 6. SCT was planned for all high-risk AML patients, after consolidation with intermediate doses of cytarabine and idarubicin and a high dose of cytarabine. CD33 expression exceeded 20% in all cases. Primary endpoints of the study included feasibility, overall response rate (ORR) and toxicity. Secondary endpoints included the evaluation of MRD by WT1 expression, feasibility and outcome of consolidation with SCT, overall survival (OS) and disease-free survival (DFS). After induction with FLAI-GO, complete remission (CR) rate was 82%. Four patients achieved partial remission (PR) and 12% were resistant (ORR 85%); death during induction (DDI) was 3%. The hematological and extra hematological toxicity of FLAI-GO was manageable; 45% of patients experienced transient and reversible GO infusion related adverse events. In the setting of patients who achieved a cytological CR after FLAI-GO, the mean of WT1 copies dropped from 8337±9936 copies/10 4 ABL (diagnosis) to 182 ± 436 copies after induction therapy (p = 0.0001) showing a very good disease debulking. After a median follow-up of 54 months, 67/130 (52%) patients were alive. The probability of 1, 2, and 5-year OS was 80%, 63%, and 52%, respectively. The probability of 1, 2, and 5-year DFS was 77%, 58%, and 52%, respectively. Allogeneic and autologous SCT was performed in 60 (46%) and 23 (18%) patients, respectively. In summary, the final results of this trial confirm that FLAI-GO is an active and safe treatment strategy for CD33-positive AML patients aged ≤ 65 years, allowing a high ORR, a good disease debulking, favorable safety profile, low DDI, and subsequent high SCT rate. The encouraging results of this trial, consolidated by a long follow-up, support the reintroduction of GO in clinical practice. © 2018 Wiley Periodicals, Inc.

Computational insights into the photocyclization of diclofenac in solution: effects of halogen and hydrogen bonding.

PubMed

Bani-Yaseen, Abdulilah Dawoud

2016-08-21

The effects of noncovalent interactions, namely halogen and hydrogen bonding, on the photochemical conversion of the photosensitizing drug diclofenac (DCF) in solution were investigated computationally. Both explicit and implicit solvent effects were qualitatively and quantitatively assessed employing the DFT/6-31+G(d) and SQM(PM7) levels of theory. Full geometry optimizations were performed in solution for the reactant DCF, hypothesized radical-based intermediates, and the main product at both levels of theories. Notably, in good agreement with previous experimental results concerning the intermolecular halogen bonding of DCF, the SQM(PM7) method revealed different values for d(ClO, Å) and ∠(C-ClO, °) for the two chlorine-substituents of DCF, with values of 2.63 Å/162° and 3.13 Å/142° for the trans and cis orientations, respectively. Employing the DFT/6-31+G(d) method with implicit solvent effects was not conclusive; however, explicit solvent effects confirmed the key contribution of hydrogen and halogen bonding in stabilizing/destabilizing the reactant and hypothesized intermediates. Interestingly, the obtained results revealed that a protic solvent such as water can increase the rate of photocyclization of DCF not only through hydrogen bonding effects, but also through halogen bonding. Furthermore, the atomic charges of atoms majorly involved in the photocyclization of DCF were calculated using different methods, namely Mulliken, Hirshfeld, and natural bond orbital (NBO). The obtained results revealed that in all cases there is a notable nonequivalency in the noncovalent intermolecular interactions of the two chlorine substituents of DCF and the radical intermediates with the solvent, which in turn may account for the discrepancy of their reactivity in different media. These computational results provide insight into the importance of halogen and hydrogen bonding throughout the progression of the photochemical conversion of DCF in solution.

A comparative experimental and quantum chemical study on monomeric and dimeric structures of 3,5-dibromoanthranilic acid.

PubMed

Karabacak, Mehmet; Cinar, Mehmet

2012-10-01

This study presents the structural and spectroscopic characterization of 3,5-dibromoanthranilic acid with help of experimental techniques (FT-IR, FT-Raman, UV, NMR) and quantum chemical calculations. The vibrational spectra of title compound were recorded in solid state with FT-IR and FT-Raman in the range of 4000-400 and 4000-50 cm(-1), respectively. The vibrational frequencies were also computed using B3LYP method of DFT with 6-311++G(d,p) basis set. The fundamental assignments were done on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanical (SQM) method. The (1)H, (13)C and DEPT NMR spectra were recorded in DMSO solution and calculated by gauge-invariant atomic orbitals (GIAO) method. The UV absorption spectra of the compound were recorded in the range of 200-400 nm in ethanol, water and DMSO solutions. Solvent effects were calculated using time-dependent density functional theory and CIS method. The ground state geometrical structure of compound was predicted by B3LYP method and compared with the crystallographic structure of similar compounds. All calculations were made for monomeric and dimeric structure of compound. Moreover, molecular electrostatic potential (MEP) and thermodynamic properties were performed. Mulliken atomic charges of neutral and anionic form of the molecule were computed and compared with anthranilic acid. Copyright © 2012 Elsevier B.V. All rights reserved.

Structural and vibrational study of maprotiline

NASA Astrophysics Data System (ADS)

Yavuz, A. E.; Haman Bayarı, S.; Kazancı, N.

2009-04-01

Maprotiline ( N-methyl-9,10-ethanoanthracene-9(10H)-propanamine) is a tetra cyclic antidepressant. It is a highly selective inhibitor of norepinephrine reuptake. The solid and solution in CCl 4 and methanol infrared spectra of maprotiline were recorded. The fully optimized equilibrium structure of maprotiline was obtained from DFT calculations by using the B3LYP functional in combination with 6-31G and 6-311G(d,p) basis sets. The results of harmonic and anharmonic frequency calculations on maprotiline were presented. The vibrational spectra were interpreted, with the aid of normal coordinate analysis based on a scaled quantum mechanical (SQM) force field. Vibrational assignment of all the fundamentals was made using the total energy distribution (TED). The possible interaction between maprotiline and neurotransmitter serotonin (5-HT) were investigated.

Spectroscopic (FT-IR and FT-Raman) investigation, first order hyperpolarizability, NBO, HOMO-LUMO and MEP analysis of 6-nitrochromone by ab initio and density functional theory calculations

NASA Astrophysics Data System (ADS)

Senthil kumar, J.; Jeyavijayan, S.; Arivazhagan, M.

2015-02-01

The vibrational spectral analysis is carried out using FT-Raman and FT-IR spectroscopy in the range 3500-50 cm-1 and 4000-400 cm-1, respectively, for 6-nitrochromone (6NC). The molecular structure, fundamental vibrational frequencies and intensity of the vibrational bands are interpreted with the aid of structure optimization and normal coordinates force field calculation based on ab initio HF and DFT gradient calculations employing the HF/6-311++G(d,p) and B3LYP/6-311++G(d,p) basis set. Stability of the molecule has been analyzed using NBO analysis. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Thermodynamic properties like entropy, heat capacity, zero-point energy and Mulliken's charge analysis have been calculated for the 6NC. The complete assignments were performed on the basis of total energy distribution (TED) of the vibrational modes with scaled quantum mechanical (SQM) method. The MEP map shows the negative potential sites are on oxygen atoms as well as the positive potential sites are around the hydrogen atoms.

COMMITTEES: SQM 2007 - International Conference On Strangeness In Quark Matter SQM 2007 - International Conference On Strangeness In Quark Matter

NASA Astrophysics Data System (ADS)

2008-04-01

Local Organising Committee Ivan Králik (IEP SAS, Košice) Vojtěch Petráček (Czechoslovakia Technical University, Prague) Ján Pišút (Comenius University, Bratislava) Emanuele Quercigh (CERN) Karel Šafařík (CERN), Co-chair Ladislav v Sándor (IEP SAS, Košice), Co-chair Boris Tomášik (Mateja Bela University, Banská Bystrica) Jozef Urbán (UPJŠ Košice) International Advisory Committee Jörg Aichelin, Nantes Federico Antinori, Padova Tamás Biró, Budapest Peter Braun-Munzinger, GSI Jean Cleymans, Cape Town László Csernai, Bergen Timothy Hallman, BNL Huan Zhong Huang, UCLA Sonja Kabana, Nantes Roy A Lacey, Stony Brook Carlos Lourenço, CERN Yu-Gang Ma, Shanghai Jes Masden, Aarhus Yasuo Miake, Tsukuba Berndt Müller, Duke Grazyna Odyniec, LBNL Helmut Oeschler, Darmstadt Jan Rafelski, Arizona Hans Georg Ritter, LBNL Jack Sandweiss, Yale George S F Stephans, MIT Horst Stöcker, Frankfurt Thomas Ullrich, BNL Orlando Villalobos-Baillie, Birmingham William A Zajc, Columbia

Chlorinated Dioxins and Furans from Kelp and Copper Sulfate: Initial Investigations of Dioxin Formation in Mineral Feed Supplements (Journal Article)

EPA Science Inventory

In 2002, dioxins were discovered in animal feed ingredients during a random sampling by Irish officials and subsequently traced to particular mineral supplements produced at a Minnesota plant in the United States. These products sold under the names of SQM Mineral Products and C...

THE FATE AND EFFECTS OF CRUDE OIL SPILLED ON SUBARCTIC PERMAFROST TERRAIN IN INTERIOR ALASKA

EPA Science Inventory

This study was conducted to determine both the short- and long-term effects of spills of hot Prudhoe Bay crude oil on permafrost terrain in subarctic interior Alaska. Two experimental oil spills of 7570 liters (2000 gallons) each on 500sqm test plots were made at a forest site un...

FT-IR, FT-Raman, UV, NMR spectra and molecular structure investigation of (E)-2-(3-chloropyrazin-2-yl)-1-(3-ethyl-2, 6-diphenyl piperidin-4-ylidene) hydrazine: A combined experimental and theoretical study

NASA Astrophysics Data System (ADS)

Therasa Alphonsa, A.; Loganathan, C.; Athavan Alias Anand, S.; Kabilan, S.

2015-11-01

This work presents the characterization of (E)-2-(3-chloropyrazin-2-yl)-1-(3-ethyl-2, 6-diphenyl piperidin-4-ylidene) hydrazine (HDE) by quantum chemical calculations and spectral techniques. The structure was investigated by FT-IR, FT-Raman, UV-vis and NMR techniques. The geometrical parameters and energies have been obtained from Density functional theory (DFT) B3LYP (6-31G (d, p)) basis set calculations. The geometry of the molecule was fully optimized, vibrational spectra were calculated and fundamental vibrations were assigned on the basis of total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. 1H and 13C NMR chemical shifts of the molecule were calculated using Gauge-independent atomic orbital method (GIAO). The electronic properties such as excitation energies, wavelength, HOMO, LUMO energies performed by Time dependent density functional theory (TD-DFT) results complements with the experimental findings. NBO analysis has been performed for analyzing charge delocalization throughout the molecule. The calculation results were applied to simulate spectra of the title compound, which show excellent agreement with observed spectra. To provide information about the interactions between human cytochrome protein and the novel compound theoretically, docking studies were carried out using Schrödinger software.

Synthesis, electronic structure investigation of 3-pentyl-2,6-di(furan-2-yl)piperidin-4-one by FT-IR, FT-Raman and UV-Visible spectral studies and ab initio/DFT calculations.

PubMed

Arockia Doss, M; Savithiri, S; Rajarajan, G; Thanikachalam, V; Anbuselvan, C

2015-12-05

FT-IR and FT-Raman spectra of 3-pentyl-2,6-di(furan-2-yl) piperidin-4-one (3-PFPO) were recorded in the solid phase. The structural and spectroscopic analyses of 3-PFPO were made by using B3LYP/HF level with 6-311++G(d, p) basis set. The fundamental vibrations are assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and PQS program. Comparison of the observed fundamental vibrational frequencies of 3-PFPO with calculated results by HF and DFT methods indicates that B3LYP is superior to HF method for molecular vibrational problems. The electronic properties such as excitation energies, oscillator strength, wavelengths and HOMO-LUMO energies were obtained by time-dependent DFT (TD-DFT) approach. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. The hyperconjugative interaction energy (E((2))) and electron densities of donor (i) and acceptor (j) bonds were calculated using NBO analysis. In addition, MEP and atomic charges of carbon, nitrogen, oxygen and hydrogen were calculated using B3LYP/6-311++G(d, p) level theory. Moreover, thermodynamic properties (heat capacities, entropy and enthalpy) of the title compound at different temperatures were calculated in gas phase. Copyright © 2015 Elsevier B.V. All rights reserved.

Testing a new analytical approach for determination of vibrational transition moment directions in low symmetry planar molecules: 1-D- and 2-D-naphthalene.

PubMed

Rogojerov, Marin; Keresztury, Gábor; Kamenova-Nacheva, Mariana; Sundius, Tom

2012-12-01

A new analytical approach for improving the precision in determination of vibrational transition moment directions of low symmetry molecules (lacking orthogonal axes) is discussed in this paper. The target molecules are partially uniaxially oriented in nematic liquid crystalline solvent and are studied by IR absorption spectroscopy using polarized light. The fundamental problem addressed is that IR linear dichroism measurements of low symmetry molecules alone cannot provide sufficient information on molecular orientation and transition moment directions. It is shown that computational prediction of these quantities can supply relevant complementary data, helping to reveal the hidden information content and achieve a more meaningful and more precise interpretation of the measured dichroic ratios. The combined experimental and theoretical/computational method proposed by us recently for determination of the average orientation of molecules with C(s) symmetry has now been replaced by a more precise analytical approach. The new method introduced and discussed in full detail here uses a mathematically evaluated angle between two vibrational transition moment vectors as a reference. The discussion also deals with error analysis and estimation of uncertainties of the orientational parameters. The proposed procedure has been tested in an analysis of the infrared linear dichroism (IR-LD) spectra of 1-D- and 2-D-naphthalene complemented with DFT calculations using the scaled quantum mechanical force field (SQM FF) method. Copyright © 2012 Elsevier B.V. All rights reserved.

NMR, FT-IR, Raman and UV-Vis spectroscopic investigation and DFT study of 6-Bromo-3-Pyridinyl Boronic Acid

NASA Astrophysics Data System (ADS)

Dikmen, Gökhan; Alver, Özgür

2015-11-01

Possible stable conformers and geometrical molecular structures of 6-Bromo-3-Pyridinyl Boronic acid (6B3PBA; C5H5BBrNO2) were studied experimentally and theoretically using FT-IR and Raman spectroscopic methods. FT-IR and Raman spectra were recorded in the region of 4000-400 cm-1 and 3700-400 cm-1, respectively. The structural properties were investigated further, using 1H, 13C, 1H coupled 13C, HETCOR, COSY and APT NMR techniques. The optimized geometric structures were searched by Becke-3-Lee-Yang-Parr (B3LYP) hybrid density functional theory method with 6-311++G(d, p) basis set. Vibrational wavenumbers of 6B3PBA were calculated whereby B3LYP density functional methods including 6-311++G(d, p), 6-311G(d, p), 6-311G(d), 6-31G(d, p) and 6-31G(d) basis sets. The comparison of the experimentally and theoretically obtained results using mean absolute error and experimental versus calculated correlation coefficients for the vibrational wavenumbers indicates that B3LYP method with 6-311++G(d, p) gives more satisfactory results for predicting vibrational wavenumbers when compared to the 6-311G(d, p), 6-311G(d), 6-31G(d, p) and 6-31G(d) basis sets. However, this method and none of the mentioned methods here seem suitable for the calculations of OH stretching modes, most likely because increasing unharmonicity in the high wave number region and possible intra and inter molecular interactions at OH edges lead some deviations between experimental and theoretical results. Moreover, reliable vibrational assignments were made on the basis of total energy distribution (TED) calculated using scaled quantum mechanical (SQM) method.

Computational Investigation of the Interplay of Substrate Positioning and Reactivity in Catechol O-Methyltransferase

PubMed Central

Patra, Niladri; Ioannidis, Efthymios I.

2016-01-01

Catechol O-methyltransferase (COMT) is a SAM- and Mg2+-dependent methyltransferase that regulates neurotransmitters through methylation. Simulations and experiments have identified divergent catecholamine substrate orientations in the COMT active site: molecular dynamics simulations have favored a monodentate coordination of catecholate substrates to the active site Mg2+, and crystal structures instead preserve bidentate coordination along with short (2.65 Å) methyl donor-acceptor distances. We carry out longer dynamics (up to 350 ns) to quantify interconversion between bidentate and monodentate binding poses. We provide a systematic determination of the relative free energy of the monodentate and bidentate structures in order to identify whether structural differences alter the nature of the methyl transfer mechanism and source of enzymatic rate enhancement. We demonstrate that the bidentate and monodentate binding modes are close in energy but separated by a 7 kcal/mol free energy barrier. Analysis of interactions in the two binding modes reveals that the driving force for monodentate catecholate orientations in classical molecular dynamics simulations is derived from stronger electrostatic stabilization afforded by alternate Mg2+ coordination with strongly charged active site carboxylates. Mixed semi-empirical-classical (SQM/MM) substrate C-O distances (2.7 Å) for the bidentate case are in excellent agreement with COMT X-ray crystal structures, as long as charge transfer between the substrates, Mg2+, and surrounding ligands is permitted. SQM/MM free energy barriers for methyl transfer from bidentate and monodentate catecholate configurations are comparable at around 21–22 kcal/mol, in good agreement with experiment (18–19 kcal/mol). Overall, the work suggests that both binding poses are viable for methyl transfer, and accurate descriptions of charge transfer and electrostatics are needed to provide balanced relative barriers when multiple binding poses are accessible, for example in other transferases. PMID:27564542

COMMITTEES: SQM2009 - 14th International Conference on Strangeness in Quark Matter SQM2009 - 14th International Conference on Strangeness in Quark Matter

NASA Astrophysics Data System (ADS)

2008-04-01

Local Organizing Committee Takeshi Kodama Chair, UFRJ Jun Takahashi Co-chair, UNICAMP Ignácio Bediaga e Hickman CBPF Eduardo Fraga UFRJ Frederique Grassi USP Yogiro Hama USP Gastão Krein IFT Erasmo Madureira Ferreira UFRJ Marcelo G. Munhoz USP Fernando Navarra USP Sandra Padula IFT Alejandro Szanto de Toledo USP César Augusto Zen Vasconcellos UFRGS International Advisory Committee Jörg Aichelin Nantes Federico Antinori Padova Tamás Biró Budapest Peter Braun-Munzinger GSI Jean Cleymans Cape Town Láaszló Csernai Bergen Timothy Hallman BNL Huan Zhong Huang UCLA Takeshi Kodama Rio de Janeiro Yu-Gang Ma Shanghai Jes Madsen Aarhus Ágnes Mócsy Pratt University Berndt Müller Duke University Grazyna Odyniec LBNL Helmut Oeschler Darmstadt Johann Rafelski Arizona Hans Georg Ritter LBNL Gunther Rolland MIT Karel Šafařík CERN Ladislav Sandor Kosice University Jack Sandweiss Yale University George S F Stephans MIT Horst Stöcker Frankfurt Larry McLerranBNL Helmut Satz Universitä Bielefeld Nu Xu LBNL Fuqiang Wang Purdue University William A. Zajc Columbia University Pengfei Zhuang Tsinghua University

Communicating awareness of light pollution with the schools in Nepal

NASA Astrophysics Data System (ADS)

Acharya, Jayanta

2015-08-01

Nepal is also highly polluted by the lights and other dusts partials, but lacks the formal education of light pollutions and effect of light for astronomy observations. When we get Sky Quality Meter (SQM) last year (2014) we have installed it in Kathmandu.This paper will highlight about installation SQM in Nepal, measurement of brightness of the night sky in magnitudes per square arc second. Research work of light pollution of Kathmandu will be more in focus. Highlight of the Astronomy programs by different Schools in Nepal along with the background of coverage of Astronomy education in the syllables of different education level. The various procedure , technique and idea used in providing the space education through different activities and program to school studentsThe paper will also deal with the Importance of light and use of artificial light. Beside it will also highlight the possibility of development of various observatories in Nepal because of its tremendous topography increasing the Astro tourism in Nepal.Hence the paper would focus on the light pollution of the city like Kathmandu and light system in Nepal and Astronomy education to its implementation along with its outreach to Nepalese society.

New upper limit on strange quark matter abundance in cosmic rays with the PAMELA space experiment.

PubMed

Adriani, O; Barbarino, G C; Bazilevskaya, G A; Bellotti, R; Boezio, M; Bogomolov, E A; Bongi, M; Bonvicini, V; Bottai, S; Bruno, A; Cafagna, F; Campana, D; Carlson, P; Casolino, M; Castellini, G; De Donato, C; De Santis, C; De Simone, N; Di Felice, V; Formato, V; Galper, A M; Karelin, A V; Koldashov, S V; Koldobskiy, S; Krutkov, S Y; Kvashnin, A N; Leonov, A; Malakhov, V; Marcelli, L; Martucci, M; Mayorov, A G; Menn, W; Mergè, M; Mikhailov, V V; Mocchiutti, E; Monaco, A; Mori, N; Munini, R; Osteria, G; Palma, F; Panico, B; Papini, P; Pearce, M; Picozza, P; Ricci, M; Ricciarini, S B; Sarkar, R; Scotti, V; Simon, M; Sparvoli, R; Spillantini, P; Stozhkov, Y I; Vacchi, A; Vannuccini, E; Vasilyev, G; Voronov, S A; Yurkin, Y T; Zampa, G; Zampa, N

2015-09-11

In this work we present results of a direct search for strange quark matter (SQM) in cosmic rays with the PAMELA space spectrometer. If this state of matter exists it may be present in cosmic rays as particles, called strangelets, having a high density and an anomalously high mass-to-charge (A/Z) ratio. A direct search in space is complementary to those from ground-based spectrometers. Furthermore, it has the advantage of being potentially capable of directly identifying these particles, without any assumption on their interaction model with Earth's atmosphere and the long-term stability in terrestrial and lunar rocks. In the rigidity range from 1.0 to ∼1.0×10^{3}  GV, no such particles were found in the data collected by PAMELA between 2006 and 2009. An upper limit on the strangelet flux in cosmic rays was therefore set for particles with charge 1≤Z≤8 and mass 4≤A≤1.2×10^{5}. This limit as a function of mass and as a function of magnetic rigidity allows us to constrain models of SQM production and propagation in the Galaxy.

Synthesis, spectroscopic (FT-IR, FT-Raman, UV and NMR) and computational studies on 3t-pentyl-2r,6c-diphenylpiperidin-4-one semicarbazone

NASA Astrophysics Data System (ADS)

Arockia doss, M.; Savithiri, S.; Rajarajan, G.; Thanikachalam, V.; Saleem, H.

2015-09-01

The structural and spectroscopic studies of 3t-pentyl-2r,6c-diphenylpiperidin-4-one semicarbazone (PDPOSC) were made by adopting B3LYP/HF levels theory using 6-311++G(d,p) basis set. The FT-IR and Raman spectra were recorded in solid phase, the fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and PQS program. DFT method indicates that B3LYP is superior to HF method for molecular vibrational analysis. UV-vis spectrum of the compound was recorded in different solvents in the region of 200-800 nm and the electronic properties such as excitation energies, oscillator strength, wavelengths, HOMO and LUMO energies were evaluated by time-dependent DFT (TD-DFT) approach. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. The hyperconjugative interaction energy (E(2)) and electron densities of donor (i) and acceptor (j) bonds were calculated using NBO analysis. In addition, MEP and atomic charges of carbon, nitrogen and oxygen were calculated using B3LYP/6-311++G(d,p) level theory. Moreover, thermodynamic properties of the title compound were calculated by B3LYP/HF, levels using 6-311++G(d,p) basis set. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results.

Ground and flight test program of a Stokes-flow parachute: Packaging, deployment, and sounding rocket integration

NASA Technical Reports Server (NTRS)

Niederer, P. G.; Mihora, D. J.

1972-01-01

The current design and hardware components of the patented 14 sqm Stokes flow parachute are described. The Stokes-flow parachute is a canopy of open mesh material, which is kept deployed by braces. Because of the light weight of its mesh material, and the high drag on its mesh elements when they operate in the Stokes-flow flight regime, this parachute has an extremely low ballistic coefficient. It provides a stable aerodynamic platform superior to conventional nonporous billowed parachutes, is exceptionally packable, and is easily contained within the canister of the Sidewinder Arcas or the RDT and E rockets. Thus, it offers the potential for gathering more meteorological data, especially at high altitudes, than conventional billowed parachutes. Methods for packaging the parachute are also recommended. These methods include schemes for folding the canopy and for automatically releasing the pressurizing fluid as the packaged parachute unfolds.

Catching TFSI: A Computational-Experimental Approach to β-Cyclodextrin-Based Host-Guest Systems as electrolytes for Li-Ion Batteries.

PubMed

Jeschke, Steffen; Jankowski, Piotr; Best, Adam S; Johansson, Patrik

2018-03-12

Cyclodextrins (CDs) are pyranoside-based macromolecules with a hydrophobic cavity to encapsulate small molecules. They are used as molecular vehicles, for instance in pharmaceutical drug delivery or as solubility enhancer of monomers for their polymerization in aqueous solution. In this context, it was discovered about 10 years ago that the bis(trifluoromethylsulonyl)imide (TFSI) anion forms host-guest complexes with βCD in aqueous media. This sparked interest in using the TFSI anion in lithium-based battery electrolytes open for its encapsulation by βCD as an attractive approach to increase the contribution of the cation to the total ion conductivity. By using semi-empirical quantum mechanical (SQM) methods and the conductor-like screening model for a real solvent (COSMO-RS), a randomly methylated βCD (RMβCD) is here identified as a suitable host for TFSI when using organic solvents often used in battery technology. By combining molecular dynamics (MD) simulations with different NMR and FTIR experiments, the formation of the corresponding RMβCD-TFSI complex was investigated. Finally, the effects of the addition RMβCD to a set of electrolytes on the ion conductivity are measured and explained using three distinct scenarios. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Vibrational studies on (E)-1-((pyridine-2-yl)methylene)semicarbazide using experimental and theoretical method

NASA Astrophysics Data System (ADS)

Subashchandrabose, S.; Ramesh Babu, N.; Saleem, H.; Syed Ali Padusha, M.

2015-08-01

The (E)-1-((pyridine-2-yl)methylene)semicarbazide (PMSC) was synthesized. The experimental and theoretical study on molecular structure and vibrational spectra were carried out. The FT-IR (400-4000 cm-1), FT-Raman (50-3500 cm-1) and UV-Vis (200-500 nm) spectra of PMSC were recorded. The geometric structure, conformational analysis, vibrational wavenumbers of PMSC in the ground state have been calculated using B3LYP method of 6-311++G(d,p) basis set. The complete vibrational assignments were made on the basis of TED, calculated by SQM method. The Non-linear optical activity was measured by means of first order hyperpolarizability calculation and π-electrons of conjugative bond in the molecule. The intra-molecular charge transfer, mode hyperconjugative interaction and molecular stabilization energies were calculated. The band gap energies between occupied and unoccupied molecular orbitals were analyzed; it proposes lesser band gap with more reactivity. To understand the electronic properties of this molecule the Mulliken charges were also calculated.

Conformational analysis, spectroscopic study (FT-IR, FT-Raman, UV, 1H and 13C NMR), molecular orbital energy and NLO properties of 5-iodosalicylic acid

NASA Astrophysics Data System (ADS)

Karaca, Caglar; Atac, Ahmet; Karabacak, Mehmet

2015-02-01

In this study, 5-iodosalicylic acid (5-ISA, C7H5IO3) is structurally characterized by FT-IR, FT-Raman, NMR and UV spectroscopies. There are eight conformers, Cn, n = 1-8 for this molecule therefore the molecular geometry for these eight conformers in the ground state are calculated by using the ab-initio density functional theory (DFT) B3LYP method approach with the aug-cc-pVDZ-PP basis set for iodine and the aug-cc-pVDZ basis set for the other elements. The computational results identified that the most stable conformer of 5-ISA is the C1 form. The vibrational spectra are calculated DFT method invoking the same basis sets and fundamental vibrations are assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method with PQS program. Total density of state (TDOS) and partial density of state (PDOS) and also overlap population density of state (COOP or OPDOS) diagrams analysis for C1 conformer were calculated using the same method. The energy and oscillator strength are calculated by time-dependent density functional theory (TD-DFT) results complement with the experimental findings. Besides, charge transfer occurring in the molecule between HOMO and LUMO energies, frontier energy gap, molecular electrostatic potential (MEP) are calculated and presented. The NMR chemical shifts (1H and 13C) spectra are recorded and calculated using the gauge independent atomic orbital (GIAO) method. Mulliken atomic charges of the title molecule are also calculated, interpreted and compared with salicylic acid. The optimized bond lengths, bond angles and calculated NMR and UV, vibrational wavenumbers showed the best agreement with the experimental results.

Vibrational spectroscopy investigation and density functional theory calculations on (E)-N‧-(4-methoxybenzylidene) benzohydrazide

NASA Astrophysics Data System (ADS)

Saleem, H.; Subashchandrabose, S.; Ramesh Babu, N.; Syed Ali Padusha, M.

2015-05-01

The FT-IR, FT-Raman and UV-Vis spectra of the Schiff base compound (E)-N‧-(4-methoxybenzylidene) benzohydrazide (MBBH) have been recorded and analyzed. The optimized geometrical parameters were calculated. The complete vibrational assignments were performed on the basis of TED of the vibrational modes, calculated with the help of SQM method. NBO analysis has been carried out to explore the hyperconjugative interactions and their second order stabilization energy within the molecule. The molecular orbitals (MO's) and its energy gap were studied. The first order hyperpolarizability (β0) and related properties (β, α0, Δα) of MBBH are also calculated. All theoretical calculations were performed on the basis of B3LYP/6-311++G(d,p) level of theory.

Synthesis, spectroscopic characterization and quantum chemical computational studies of (S)-N-benzyl-1-phenyl-5-(pyridin-2-yl)-pent-4-yn-2-amine

NASA Astrophysics Data System (ADS)

Kose, Etem; Atac, Ahmet; Karabacak, Mehmet; Karaca, Caglar; Eskici, Mustafa; Karanfil, Abdullah

2012-11-01

The synthesis and characterization of a novel compound (S)-N-benzyl-1-phenyl-5-(pyridin-2-yl)-pent-4-yn-2-amine (abbreviated as BPPPYA) was presented in this study. The spectroscopic properties of the compound were investigated by FT-IR, NMR and UV spectroscopy experimentally and theoretically. The molecular geometry and vibrational frequencies of the BPPPYA in the ground state were calculated by using density functional theory (DFT) B3LYP method invoking 6-311++G(d,p) basis set. The geometry of the BPPPYA was fully optimized, vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and PQS program. The results of the energy and oscillator strength calculated by time-dependent density functional theory (TD-DFT) and CIS approach complement with the experimental findings. Total and partial density of state (TDOS and PDOS) and also overlap population density of state (COOP or OPDOS) diagrams analysis were presented. The theoretical NMR chemical shifts (1H and 13C) complement with experimentally measured ones. The dipole moment, linear polarizability and first hyperpolarizability values were also computed. The linear polarizabilities and first hyper polarizabilities of the studied molecule indicate that the compound is a good candidate of nonlinear optical materials. The calculated vibrational wavenumbers, absorption wavelengths and chemical shifts showed the best agreement with the experimental results.

Molecular structure, electronic properties, NLO, NBO analysis and spectroscopic characterization of Gabapentin with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Sinha, Leena; Karabacak, Mehmet; Narayan, V.; Cinar, Mehmet; Prasad, Onkar

2013-05-01

Gabapentin (GP), structurally related to the neurotransmitter GABA (gamma-aminobutyric acid), mimics the activity of GABA and is also widely used in neurology for the treatment of peripheral neuropathic pain. It exists in zwitterionic form in solid state. The present communication deals with the quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of GP using density functional (DFT/B3LYP) method with 6-311++G(d,p) basis set. In view of the fact that amino acids exist as zwitterions as well as in the neutral form depending on the environment (solvent, pH, etc.), molecular properties of both the zwitterionic and neutral form of GP have been analyzed. The fundamental vibrational wavenumbers as well as their intensities were calculated and compared with experimental FT-IR and FT-Raman spectra. The fundamental assignments were done on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanical (SQM) method. The electric dipole moment, polarizability and the first hyperpolarizability values of the GP have been calculated at the same level of theory and basis set. The nonlinear optical (NLO) behavior of zwitterionic and neutral form has been compared. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using natural bond orbital analysis. Ultraviolet-visible (UV-Vis) spectrum of the title molecule has also been calculated using TD-DFT method. The thermodynamic properties of both the zwitterionic and neutral form of GP at different temperatures have been calculated.

VAXELN Experimentation: Programming a Real-Time Periodic Task Dispatcher Using VAXELN Ada 1.1

DTIC Science & Technology

1987-11-01

synchronization to the SQM and VAXELN semaphores. Based on real-time scheduling theory, the optimal rate-monotonic scheduling algorithm [Lui 73...schedulability test based on the rate-monotonic algorithm , namely task-lumping [Sha 871, was necessary to cal- culate the theoretically expected schedulability...8217 Guide Digital Equipment Corporation, Maynard, MA, 1986. [Lui 73] Liu, C.L., Layland, J.W. Scheduling Algorithms for Multi-programming in a Hard-Real-Time

Direct conversion of solar energy to thermal energy

NASA Astrophysics Data System (ADS)

Sizmann, Rudolf

1986-12-01

Selective coatings (cermets) were produced by simultaneous evaporation of copper and silicon dioxide, and analyzed by computer assisted spectral photometers and ellipsometers; hemispherical emittance was measured. Steady state test procedures for covered and uncovered collectors were investigated. A method for evaluating the transient behavior of collectors was developed. The derived transfer functions describe their transient behavior. A stochastic approach was used for reducing the meteorological data volume. Data sets which are statistically equivalent to the original data can be synthesized. A simulation program for solar systems using analytical solutions of differential equations was developed. A large solar DHW system was optimized by a detailed modular simulation program. A microprocessor assisted data aquisition records the four characteristics of solar cells and solar cell systems in less than 10 msec. Measurements of a large photovoltaic installation (50 sqm) are reported.

A retrospective pooled analysis of response patterns and risk factors in recurrent malignant glioma patients receiving a nitrosourea-based chemotherapy

PubMed Central

2012-01-01

Background At recurrence the use of nitrosoureas is widely-used as a therapeutic option for glioblastoma (GBM) patients. The efficacy of fotemustine (FTM) has been demonstrated in phase II clinical trials; however, these papers report a wide range of progression-free-survival (PFS-6 m) rates, ranging from 21% to 52%. We investigated whether FTM could have a different response pattern in respect to time to adjuvant temozolomide failure, or whether specific independent risk factors could be responsible for the wide range of response rates observed. Methods Recurrent GBM patients have been treated with fotemustine 75-100 mg/sqm at day 1, 8, 15 and after 4/5 weeks of rest with 100 mg/sqm every 21 days. Patients were stratified in 4 groups according to time to temozolomide failure: before starting (B0), during the first 6 months (B1), after more than 6 months of therapy (B2), and after a treatment-free interval (B3). Primary endpoint was PFS-6 m. A multivariable analysis was performed to identify whether gender, time after radiotherapy, second surgery and number of TMZ cycles could be independent predictors of the clinical benefit to FTM treatment. Results 163 recurrent GBM patients were included in the analysis. PFS-6 m rates for the B0, B1, B2 and B3 groups were 25%, 28%, 31.1% and 43.8%, respectively. The probability of disease control was higher in patients with a longer time after radiotherapy (p = 0.0161) and in those who had undergone a second surgery (p = 0.0306). Conclusions FTM is confirmed as a valuable therapeutic option for patients with recurrent GBM and was active in all study patient groups. Time after the completion of radiotherapy and second surgery are independent treatment-related risk factors that were predictive of clinical benefit. PMID:22583678

FT-IR, UV-vis, 1H and 13C NMR spectra and the equilibrium structure of organic dye molecule disperse red 1 acrylate: a combined experimental and theoretical analysis.

PubMed

Cinar, Mehmet; Coruh, Ali; Karabacak, Mehmet

2011-12-01

This study reports the characterization of disperse red 1 acrylate compound by spectral techniques and quantum chemical calculations. The spectroscopic properties were analyzed by FT-IR, UV-vis, (1)H NMR and (13)C NMR techniques. FT-IR spectrum in solid state was recorded in the region 4000-400 cm(-1). The UV-vis absorption spectrum of the compound that dissolved in methanol was recorded in the range of 200-800 nm. The (1)H and (13)C NMR spectra were recorded in CDCl(3) solution. The structural and spectroscopic data of the molecule in the ground state were calculated using density functional theory (DFT) employing B3LYP exchange correlation and the 6-311++G(d,p) basis set. The vibrational wavenumbers were calculated and scaled values were compared with experimental FT-IR spectrum. A satisfactory consistency between the experimental and theoretical spectra was obtained and it shows that the hybrid DFT method is very useful in predicting accurate vibrational structure, especially for high-frequency region. The complete assignments were performed on the basis of the experimental results and total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. Isotropic chemical shifts were calculated using the gauge-invariant atomic orbital (GIAO) method. A study on the electronic properties were performed by timedependent DFT (TD-DFT) and CIS(D) approach. To investigate non linear optical properties, the electric dipole moment μ, polarizability α, anisotropy of polarizability Δα and molecular first hyperpolarizability β were computed. The linear polarizabilities and first hyperpolarizabilities of the studied molecule indicate that the compound can be a good candidate of nonlinear optical materials. Copyright © 2011 Elsevier B.V. All rights reserved.

DFT calculations and experimental FT-IR, FT-Raman, NMR, UV-Vis spectral studies of 3-fluorophenylboronic acid

NASA Astrophysics Data System (ADS)

Karabacak, M.; Kose, E.; Sas, E. B.; Kurt, M.; Asiri, A. M.; Atac, A.

2015-02-01

The spectroscopic (FT-IR, FT-Raman, 1H and 13C NMR, UV-Vis), structural, electronic and thermodynamical properties of 3-fluorophenylboronic acid (C6H4FB(OH)2), 3FPBA) were submitted by using both experimental techniques and theoretical methods (quantum chemical calculations) in this work. The experimental infrared and Raman spectra were obtained in the region 4000-400 cm-1 and 3500-10 cm-1, respectively. The equilibrium geometry and vibrational spectra were calculated by using DFT (B3LYP) with 6-311++G(d,p) basis set. The vibrational wavenumbers were also corrected with scale factor to take better results for the calculated data. The total energy distributions (TED) of the vibrational modes were performed for the assignments of the title molecule by using scaled quantum mechanics (SQM) method. The NMR chemical shifts (1H and 13C) were recorded in DMSO solution. The 1H and 13C NMR spectra were computed by using the gauge-invariant atomic orbital (GIAO) method, showing a good agreement with the experimental ones. The last one UV-Vis absorption spectra were analyzed in two solvents (ethanol and water), saved in the range of 200-400 nm. In addition these, HOMO and LUMO energies, the excitation energies, density of states (DOS) diagrams, thermodynamical properties and molecular electrostatic potential surface (MEPs) were presented. Nonlinear optical (NLO) properties and thermodynamic features were performed. The experimental results are combined with the theoretical calculations using DFT calculations to fortification of the paper. At the end of this work, the results were proved our paper had been indispensable for the literature backing.

DFT calculations and experimental FT-IR, FT-Raman, NMR, UV-Vis spectral studies of 3-fluorophenylboronic acid.

PubMed

Karabacak, M; Kose, E; Sas, E B; Kurt, M; Asiri, A M; Atac, A

2015-02-05

The spectroscopic (FT-IR, FT-Raman, (1)H and (13)C NMR, UV-Vis), structural, electronic and thermodynamical properties of 3-fluorophenylboronic acid (C6H4FB(OH)2), 3FPBA) were submitted by using both experimental techniques and theoretical methods (quantum chemical calculations) in this work. The experimental infrared and Raman spectra were obtained in the region 4000-400 cm(-1) and 3500-10 cm(-1), respectively. The equilibrium geometry and vibrational spectra were calculated by using DFT (B3LYP) with 6-311++G(d,p) basis set. The vibrational wavenumbers were also corrected with scale factor to take better results for the calculated data. The total energy distributions (TED) of the vibrational modes were performed for the assignments of the title molecule by using scaled quantum mechanics (SQM) method. The NMR chemical shifts ((1)H and (13)C) were recorded in DMSO solution. The (1)H and (13)C NMR spectra were computed by using the gauge-invariant atomic orbital (GIAO) method, showing a good agreement with the experimental ones. The last one UV-Vis absorption spectra were analyzed in two solvents (ethanol and water), saved in the range of 200-400 nm. In addition these, HOMO and LUMO energies, the excitation energies, density of states (DOS) diagrams, thermodynamical properties and molecular electrostatic potential surface (MEPs) were presented. Nonlinear optical (NLO) properties and thermodynamic features were performed. The experimental results are combined with the theoretical calculations using DFT calculations to fortification of the paper. At the end of this work, the results were proved our paper had been indispensable for the literature backing. Copyright © 2014 Elsevier B.V. All rights reserved.

Higher dimensional strange quark matter solutions in self creation cosmology

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

Şen, R., E-mail: ramazansen-1991@hotmail.com; Aygün, S., E-mail: saygun@comu.edu.tr

In this study, we have generalized the higher dimensional flat Friedmann-Robertson-Walker (FRW) universe solutions for a cloud of string with perfect fluid attached strange quark matter (SQM) in Self Creation Cosmology (SCC). We have obtained that the cloud of string with perfect fluid does not survive and the string tension density vanishes for this model. However, we get dark energy model for strange quark matter with positive density and negative pressure in self creation cosmology.

A study of vibrational spectra and investigations of charge transfer and chemical bonding features of 2-chloro benzimidazole based on DFT computations

NASA Astrophysics Data System (ADS)

Muthunatesan, S.; Ragavendran, V.

2015-01-01

Benzimidazoles are bicyclic heteroatomic molecules. Polycyclic heteroatomic molecules have extensive coupling of different modes leading to strong coupling of force constants associated with the various chemical bonds of the molecules. To carry out a detailed vibrational spectroscopic analysis of such a bicyclic heteroatomic molecule, FT-IR and FT-Raman spectra of 2-chloro benzimidazole (CBZ) have been recorded in the condensed phase. Density Functional Theory calculations in the B3LYP/6-31G* level have been carried out to determine the optimized geometry and vibrational frequencies. In order to obtain a close agreement between theoretical and observed frequencies and hence to perform a reliable assignment, the theoretical DFT force field was transformed from Cartesian to local symmetry co-ordinates and then scaled empirically using SQM methodology. The SQM treatment resulted in a RMS deviation of 9.4 cm-1. For visual comparison, the observed and calculated spectra are presented on a common wavenumber scale. From the NBO analysis, the electron density (ED) charge transfers in the σ* and π* antibonding orbitals and second order delocalization energies E(2) confirms the occurrence of intramolecular charge transfer (ICT) within the molecule. The calculated Homo and Lumo energies show that charge transfer occurs within the molecule. The results obtained from the vibrational, NBO and HOMO-LUMO analyses have been properly tabulated.

Molecular structure investigation of neutral, dimer and anion forms of 3,4-pyridinedicarboxylic acid: A combined experimental and theoretical study

NASA Astrophysics Data System (ADS)

Karabacak, Mehmet; Bilgili, Sibel; Atac, Ahmet

2015-01-01

In this study, the structural and vibrational analysis of 3,4-pyridinedicarboxylic acid (3,4-PDCA) are presented using experimental techniques as FT-IR, FT-Raman, NMR, UV and quantum chemical calculations. FT-IR and FT-Raman spectra of 3,4-pyridinedicarboxylic acid in the solid phase are recorded in the region 4000-400 cm-1 and 4000-50 cm-1, respectively. The geometrical parameters and energies of all different and possible monomer, dimer, anion-1 and anion-2 conformers of 3,4-PDCA are obtained from Density Functional Theory (DFT) with B3LYP/6-311++G(d,p) basis set. There are sixteen conformers (C1sbnd C16) for this molecule (neutral form). The most stable conformer of 3,4-PDCA is the C1 conformer. The complete assignments are performed on the basis of the total energy distribution (TED) of the vibrational modes calculated with scaled quantum mechanics (SQM) method. 1H and 13C NMR spectra are recorded and the chemical shifts are calculated by using DFT/B3LYP methods with 6-311++G(d,p) basis set. The UV absorption spectrum of the studied compound is recorded in the range of 200-400 nm by dissolved in ethanol. The optimized geometric parameters were compared with experimental data via the X-ray results derived from complexes of this molecule. In addition these, molecular electrostatic potential (MEP), thermodynamic and electronic properties, HOMO-LUMO energies and Mulliken atomic charges, are performed.

Infrared, Raman and NMR spectra, conformational stability, normal coordinate analysis and B3LYP calculations of 5-Amino-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde

NASA Astrophysics Data System (ADS)

Bahgat, Khaled; EL-Emary, Talaat

2013-02-01

FT Raman and IR spectra of the crystallized biologically active molecule, 5-Amino-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde (5-APHC, C11H11N3O) have been recorded and analyzed. The equilibrium geometry, bonding features and harmonic vibrational frequencies of 5-APHC have been investigated with the help of B3LYP density functional theory (DFT) method with 6-31G(d) and 6-311+G(d,p) as basis set. The calculated molecular geometry has been compared with the experimental data. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis (NCA) following the scaled quantum mechanical force field (SQM) technique. The optimized geometry shows the co-planarity of the aldehyde group with pyrazole ring. Potential energy surface (PES) scan studies has also been carried out by ab initio calculations with B3LYP/6-311+G(d,p) basis set. The red shifting of NH2 stretching wavenumber indicates the formation of N-H⋯O hydrogen bonding. 1H and 13C NMR spectra were recorded and 1H and 13C nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. UV-Vis spectrum of the compound was recorded in the region 200-400 nm and the electronic properties HOMO and LUMO energies were calculated by time-dependent TD-DFT approach. Mulliken charges of the 5-APHC molecule was also calculated and interpreted.

Molecular structure investigation of neutral, dimer and anion forms of 3,4-pyridinedicarboxylic acid: a combined experimental and theoretical study.

PubMed

Karabacak, Mehmet; Bilgili, Sibel; Atac, Ahmet

2015-01-25

In this study, the structural and vibrational analysis of 3,4-pyridinedicarboxylic acid (3,4-PDCA) are presented using experimental techniques as FT-IR, FT-Raman, NMR, UV and quantum chemical calculations. FT-IR and FT-Raman spectra of 3,4-pyridinedicarboxylic acid in the solid phase are recorded in the region 4000-400 cm(-1) and 4000-50 cm(-1), respectively. The geometrical parameters and energies of all different and possible monomer, dimer, anion(-1) and anion(-2) conformers of 3,4-PDCA are obtained from Density Functional Theory (DFT) with B3LYP/6-311++G(d,p) basis set. There are sixteen conformers (C1C16) for this molecule (neutral form). The most stable conformer of 3,4-PDCA is the C1 conformer. The complete assignments are performed on the basis of the total energy distribution (TED) of the vibrational modes calculated with scaled quantum mechanics (SQM) method. (1)H and (13)C NMR spectra are recorded and the chemical shifts are calculated by using DFT/B3LYP methods with 6-311++G(d,p) basis set. The UV absorption spectrum of the studied compound is recorded in the range of 200-400 nm by dissolved in ethanol. The optimized geometric parameters were compared with experimental data via the X-ray results derived from complexes of this molecule. In addition these, molecular electrostatic potential (MEP), thermodynamic and electronic properties, HOMO-LUMO energies and Mulliken atomic charges, are performed. Copyright © 2014 Elsevier B.V. All rights reserved.

Proto-Typing Research Aimed for Secondary School Students and Teachers

NASA Astrophysics Data System (ADS)

Walker, C. E.; Fersch, A.; Barringer, D.; Pompea, S. M.

2011-12-01

In workshops on GLOBE at Night, teacher professional development has begun on using night sky brightness data and bat telemetry data to do scientific research in the classroom. The study looks at the effects of light pollution on the flight paths of threatened and endangered (T&E) bats between their day roosts and night foraging areas. A jump-start in getting secondary school students involved was the BioBlitz event in Tucson, Arizona in October 2011. During the 24-hour event, night Sky Quality Meter (SQM) data was taken across the Saguaro National Park West, through Tucson and across the Saguaro National Park East. The program had its beginning with a pair of Research Experiences for Undergraduates (REU) students and their advisor. Through the collaboration of the National Science Foundation's REU program, the National Optical Astronomy Observatory's GLOBE at Night program and the U.S. Arizona Game and Fish Department (AzGFD), two REU students along with their advisor used data from the GLOBE at Night project and telemetry tracking data of lesser long-nosed bats to study the effects of light pollution on the flight paths of the bats between their day roosts and night foraging areas around the city of Tucson, AZ. During the summer of 2010, the first REU student used the visual limiting magnitude data from GLOBE at Night and, with the assistance of the AzGFD, ran compositional analyses with respect to the bats' flight paths to determine whether the bats were selecting for or against flight through regions of particular night sky brightness levels. The bats selected for the regions in which the limiting sky magnitudes fell between the ranges of 2.8-3.0 to 3.6-3.8 and 4.4-4.6 to 5.0-5.2, suggesting that the lesser long-nosed bat can tolerate a fair degree of urbanization. Three areas of systematic uncertainty were identified of which 2 could be addressed the following summer. Due to a relatively large uncertainty in each individually measured visual limiting magnitude, Sky Quality Meter (SQM) measurements were subsequently used as a more objective source of data. In addition, the area over which the data was taken was expanded to redress spurious edge effects in making contour maps. During the summer of 2011, the second REU student took more SQM data and, with the SQM database from GLOBE at Night and the assistance of the AzGFD, performed a logistic regression analysis with respect to the bats' flight paths to determine whether the bats preferred or avoided flight through regions of particular night sky brightness levels. During the presentation, we will provide more on the analysis and conclusions of the research, as well as the extension of the program to secondary students and teachers. Should the conclusion be that the bats are preferentially staying in darker areas, a next step for students and teachers would include helping to maintain a dark corridor where the T&E lesser long nosed bats travel between roosts and foraging areas. Should this prototype project succeed, it will be used as a template for other REU and secondary school research projects on endangered animals across the U.S. affected by light pollution. Teacher professional development will play a big role in the program's future success.

New Antennas and Methods for the Low Frequency Stellar and Planetary Radio Astronomy

NASA Astrophysics Data System (ADS)

Konovalenko, A. A.; Falkovich, I. S.; Rucker, H. O.; Lecacheux, A.; Zarka, Ph.; Koliadin, V. L.; Zakharenko, V. V.; Stanislavsky, A. A.; Melnik, V. N.; Litvinenko, G. V.; Gridin, A. A.; Bubnov, I. N.; Kalinichenko, N. N.; Reznik, A. P.; Sidorchuk, M. A.; Stepkin, S. V.; Mukha, D. V.; Nikolajenko, V. S.; Karlsson, R.; Thide, B.

According to the special Program of the National Academy of Sciences of Ukraine, creation of the new giant Ukrainian radio telescope (GURT) was started a few years ago on the UTR-2 radio telescope observatory. The main goal is to reach maximum band at the lowest frequencies (10-70 MHz), effective area (step-by-step up to 100,000 sq.m), and high interference immunity for resolving many astrophysical tasks when the sensitivity is less limited by the confusion effects. These tasks include stellar radio astronomy (the Sun, solar wind, flare stars, pulsars, transients) and planetary one (Jupiter, planetary lightnings, Earth ionosphere, the Moon, exoplanets). This array should be complementary to the LOFAR, E-LOFAR systems. The first stages of the GURT (6 x 25 cross dipole active elements) and broad-band digital registration of the impulsive and sporadic events were tested in comparison with the existing largest decameter array UTR-2.

From F/A to F or A: Training Hornet Aviators to New Levels

DTIC Science & Technology

2009-01-01

should be aware that notwithstanding any other provision of law, no person shall be subject to a penalty for failing to comply with a collection of...16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF ABSTRACT Same as Report (SAR) 18. NUMBER OF PAGES 25 19a. NAME OF RESPONSIBLE PERSON a. REPORT...look into the training cycle of deployable F/A-18 sqm:. drons reveals that each carrier-based naval aviator is not dual mission capable but in actuality

COMMITTEES: SQM2006 Organising and International Advisory Committees

NASA Astrophysics Data System (ADS)

2006-12-01

Organising Committee Kenneth Barish Huan Zhong Huang Joseph Kapusta Grazyna Odyniec Johann Rafelski Charles A Whitten Jr International Advisory Committee Jörg Aichelin Federico Antinori Tamas Biró Jean Cleymans Lazlo Csernai Tim Hallman Ulrich Heinz Sonja Kabana Rob Lacey Yu-Gang Ma Jes Madsen Yasuo Miake Berndt Mueller Grazyna Odyniec Helmut Oeschler Apostolos Panagiotou Johann Rafelski Hans Ritter Karel Safarik Jack Sandweiss Jürgen Schaffner-Bielich Wen-Qing Shen Georges Stephans Horst Stöcker Thomas Ullrich Bill Zajc

Strange Quark Matter Status and Prospects

NASA Technical Reports Server (NTRS)

Sandweiss, J.

2004-01-01

The existence of quark states with more than three quarks is allowed in QCD. The stability of such quark matter states has been studied with lattice QCD and phenomenological bag models, but is not well constrained by theory. The addition of strange quarks to the system allows the quarks to be in lower energy states despite the additional mass penalty. There is additional stability from reduced Coulomb repulsion. SQM is expected to have a low Z/A. Stable or metastable massive multiquark states contain u, d, and s quarks.

Investigation of metrics to assess vascular flow modifications for diverter device designs using hydrodynamics and angiographic studies

NASA Astrophysics Data System (ADS)

Ionita, Ciprian N.; Bednarek, Daniel R.; Rudin, Stephen

2012-03-01

Intracranial aneurysm treatment with flow diverters (FD) is a new minimally invasive approach, recently approved for use in human patients. Attempts to correlate the flow reduction observed in angiograms with a parameter related to the FD structure have not been totally successful. To find the proper parameter, we investigated four porous-media flow models. The models describing the relation between the pressure drop and flow velocity that are investigated include the capillary theory linear model (CTLM), the drag force linear model (DFLM), the simple quadratic model (SQM) and the modified quadratic model (MQM). Proportionality parameters are referred to as permeability for the linear models and resistance for the quadratic ones. A two stage experiment was performed. First, we verified flow model validity by placing six different stainless-steel meshes, resembling FD structures, in known flow conditions. The best flow model was used for the second stage, where six different FD's were inserted in aneurysm phantoms and flow modification was estimated using angiographically derived time density curves (TDC). Finally, TDC peak variation was compared with the FD parameter. Model validity experiments indicated errors of: 70% for the linear models, 26% for the SQM and 7% for the MQM. The resistance calculated according to the MQM model correlated well with the contrast flow reduction. Results indicate that resistance calculated according to MQM is appropriate to characterize the FD and could explain the flow modification observed in angiograms.

The formation of hysteretic magnetic properties in amorphous alloys of various classes upon thermomagmetic treatment in a transverse magnetic field

NASA Astrophysics Data System (ADS)

Kekalo, I. B.; Mogil'nikov, P. S.

2016-06-01

In this paper, we have studied the effects of the thermomagnetic treatment in a transverse magnetic field (TMaT⊥) on the permeability of the amorphous alloy Co69Fe3.7Cr3.8Si12.5B11 with such a low saturation magnetostriction ( λ s 10-7) that, in the ribbons of this alloy rolled into a toroid, a sharp longitudinal magnetic texture is observed ( K sq > 0.90). It has been revealed that the permeability μ4 ( H = 4 mOe, f = 1 kHz) as a function of the annealing temperature or time of holding at a temperature is described by a curve with a maximum. This maximum is observed at a coefficient of the squareness of the hysteresis loop K sq,m in the range of 0.2 ≤ K sq,m ≤ 0.4. The regimes of the TMaT have been determined that provide optimum values of the permeability μ4 (15000) without a loss of the ductile state of the ribbons of this alloy. Based on the example of an iron-based alloy of composition Fe57Co31Si2.9B9.1 with λs = 35 × 10-6, it has been shown that the formation of the hysteretic magnetic properties upon the TMaT⊥ depends substantially on the magnitude of the magnetostriction and the Curie temperature of the amorphous alloys.

Conformational, electronic, and spectroscopic characterization of isophthalic acid (monomer and dimer structures) experimentally and by DFT

NASA Astrophysics Data System (ADS)

Bardak, F.; Karaca, C.; Bilgili, S.; Atac, A.; Mavis, T.; Asiri, A. M.; Karabacak, M.; Kose, E.

2016-08-01

Isophthalic acid (C6H4(CO2H)2) is a noteworthy organic compound widely used in coating and synthesis of resins and the production of commercially important polymers such as drink plastic bottles. The effects of isophthalic acid (IPA) on human health, toxicology, and biodegradability are the main focus of many researchers. Because structural and spectroscopic investigation of molecules provides a deep understanding of interactional behaviors of compounds, this study stands for exploring those features. Therefore, the spectroscopic, structural, electronic, and thermodynamical properties of IPA were thoroughly studied in this work experimentally using UV-Vis, 1H and 13C NMR, FT-IR, FT-Raman and theoretically via DFT and TD-DFT calculations. The UV-Vis absorption spectrum in water was taken in the region 200-400 nm. The NMR chemical shifts (1H and 13C) were recorded in DMSO solution. The infrared and Raman spectra of the solid IPA were recorded in the range of 4000-400 cm- 1 and 3500-50 cm- 1, respectively. DFT and TD-DFT calculations were performed at the level of B3LYP/6-311++G(d,p) in determination of geometrical structure, electronic structure analysis and normal mode. The 13C and 1H nuclear magnetic resonance (NMR) spectra were estimated by using the gauge-invariant atomic orbital (GIAO) method. The scaled quantum mechanics (SQM) method was used to determine the total energy distribution (TED) to assign the vibrational modes accurately. Weak interactions such as hydrogen bonding and Van der Walls were analyzed via reduced density gradient (RDG) analysis in monomeric and dimeric forms. Furthermore, the excitation energies, density of state (DOS) diagram, thermodynamical properties, molecular electro-static potential (MEP), and nonlinear optical (NLO) properties were obtained.

FT-IR, FT-Raman, UV spectra and DFT calculations on monomeric and dimeric structure of 2-amino-5-bromobenzoic acid.

PubMed

Karabacak, Mehmet; Cinar, Mehmet

2012-02-01

In this work, the molecular conformation, vibrational and electronic transition analysis of 2-amino-5-bromobenzoic acid (2A5BrBA) were presented for the ground state using experimental techniques (FT-IR, FT-Raman and UV) and density functional theory (DFT) employing B3LYP exchange correlation with the 6-311++G(d,p) basis set. FT-IR and FT-Raman spectra were recorded in the regions of 400-4000 cm(-1) and 50-4000 cm(-1), respectively. There are four conformers, C1, C2, C3 and C4 for this molecule. The geometrical parameters, energies and wavenumbers have been obtained for all four conformers. The computational results diagnose the most stable conformer of 2A5BrBA as the C1 form. The complete assignments of fundamental vibrations were performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. Raman activities calculated by DFT method have been converted to the corresponding Raman intensities using Raman scattering theory. The UV spectra of investigated compound were recorded in the region of 200-400 nm for ethanol and water solutions. The electronic properties were evaluated with help of time-dependent DFT (TD-DFT) theoretically and results were compared with experimental observations. The thermodynamic properties of the studied compound at different temperatures were calculated, revealing the correlations between standard heat capacity, standard entropy, standard enthalpy changes and temperatures. The observed and the calculated geometric parameters, vibrational wavenumbers and electronic transitions were compared with observed data and found to be in good agreement. Copyright © 2011 Elsevier B.V. All rights reserved.

FT-IR, FT-Raman, NMR and UV-Vis spectra and DFT calculations of 5-bromo-2-ethoxyphenylboronic acid (monomer and dimer structures)

NASA Astrophysics Data System (ADS)

Sas, E. B.; Kose, E.; Kurt, M.; Karabacak, M.

2015-02-01

In this study, the Fourier Transform Infrared (FT-IR) and Fourier Transform Raman (FT-Raman) spectra of 5-bromo-2-ethoxyphenylboronic acid (5Br2EPBA) are recorded in the solid phase in the region 4000-400 cm-1 and 3500-10 cm-1, respectively. The 1H, 13C and DEPT nuclear magnetic resonance (NMR) spectra are recorded in DMSO solution. The UV-Vis absorption spectrum of 5Br2EPBA is saved in the range of 200-400 nm in ethanol and water. The following theoretical calculations for monomeric and dimeric structures are supported by experimental results. The molecular geometry and vibrational frequencies in the ground state are calculated by using DFT methods with 6-31G(d,p) and 6-311G(d,p) basis sets. There are four conformers for the present molecule. The computational results diagnose the most stable conformer of 5Br2EPBA as Trans-Cis (TC) form. The complete assignments are performed on the basis of the total energy distribution (TED) of vibrational modes, calculated with scaled quantum mechanics (SQM) method in parallel quantum solutions (PQS) program. The 1H and 13C NMR chemical shifts of 5Br2EPBA molecule are calculated by using the Gauge Invariant Atomic Orbital (GIAO) method in DMSO and gas phase for monomer and dimer structures of the most stable conformer. Moreover, electronic properties, such as the HOMO and LUMO energies (by TD-DFT and CIS methods) and molecular electrostatic potential surface (MEPs) are investigated. Stability of the molecule arising from hyper-conjugative interactions, charge delocalization is analyzed using natural bond orbital (NBO) analysis. Nonlinear optical (NLO) properties and thermodynamic features are presented. All calculated results are compared with the experimental data of the title molecule. The correlation of theoretical and experimental results provides a detailed description of the structural and physicochemical properties of the title molecule.

FT-IR, FT-Raman, NMR and UV-Vis spectra and DFT calculations of 5-bromo-2-ethoxyphenylboronic acid (monomer and dimer structures).

PubMed

Sas, E B; Kose, E; Kurt, M; Karabacak, M

2015-02-25

In this study, the Fourier Transform Infrared (FT-IR) and Fourier Transform Raman (FT-Raman) spectra of 5-bromo-2-ethoxyphenylboronic acid (5Br2EPBA) are recorded in the solid phase in the region 4000-400 cm(-1) and 3500-10 cm(-1), respectively. The (1)H, (13)C and DEPT nuclear magnetic resonance (NMR) spectra are recorded in DMSO solution. The UV-Vis absorption spectrum of 5Br2EPBA is saved in the range of 200-400 nm in ethanol and water. The following theoretical calculations for monomeric and dimeric structures are supported by experimental results. The molecular geometry and vibrational frequencies in the ground state are calculated by using DFT methods with 6-31G(d,p) and 6-311G(d,p) basis sets. There are four conformers for the present molecule. The computational results diagnose the most stable conformer of 5Br2EPBA as Trans-Cis (TC) form. The complete assignments are performed on the basis of the total energy distribution (TED) of vibrational modes, calculated with scaled quantum mechanics (SQM) method in parallel quantum solutions (PQS) program. The (1)H and (13)C NMR chemical shifts of 5Br2EPBA molecule are calculated by using the Gauge Invariant Atomic Orbital (GIAO) method in DMSO and gas phase for monomer and dimer structures of the most stable conformer. Moreover, electronic properties, such as the HOMO and LUMO energies (by TD-DFT and CIS methods) and molecular electrostatic potential surface (MEPs) are investigated. Stability of the molecule arising from hyper-conjugative interactions, charge delocalization is analyzed using natural bond orbital (NBO) analysis. Nonlinear optical (NLO) properties and thermodynamic features are presented. All calculated results are compared with the experimental data of the title molecule. The correlation of theoretical and experimental results provides a detailed description of the structural and physicochemical properties of the title molecule. Copyright © 2014 Elsevier B.V. All rights reserved.

NIXNOX project: Sites in Spain where citizens can enjoy dark starry skies

NASA Astrophysics Data System (ADS)

Zamorano, J.; de Miguel, A. Sánchez; Alfaro, E.; Martínez-Delgado, D.; Ocaña, F.; Castaño, J. Gómez; Nievas, M.

2015-03-01

The NIXNOX project, sponsored by the Spanish Astronomical Society, is a Pro-Am collaboration with the aim of finding sites with dark skies. All sky data of the night sky brightness is being obtained by amateur astronomers with Sky Quality Meter (SQM) photometers. We are not looking for remote locations because the places should be easily accessible by people with children. Our goal is to motivate citizens to observe the night sky. NIXNOX will provide information to answer the question: where can I go to observe the stars with my family?

PREFACE: Strangeness in Quark Matter (SQM2009) Strangeness in Quark Matter (SQM2009)

NASA Astrophysics Data System (ADS)

Fraga, Eduardo; Kodama, Takeshi; Padula, Sandra; Takahashi, Jun

2010-09-01

The 14th International Conference on Strangeness in Quark Matter (SQM2009) was held in Brazil from 27 September to 2 October 2009 at Hotel Atlântico, Búzios, Rio de Janeiro. The conference was jointly organized by Universidade Federal do Rio de Janeiro, Universidade Estadual de Campinas, Centro Brasileiro de Pesquisas Físicas, Universidade de São Paulo, Universidade Estadual Paulista and Universidade Federal do Rio Grande do Sul. Over 120 scientists from Argentina, Brazil, China, France, Germany, Hungary, Italy, Japan, Mexico, The Netherlands, Norway, Poland, Russia, Slovakia, South Africa, Switzerland, the UK and the USA gathered at the meeting to discuss the physics of hot and dense matter through the signals of strangeness and also the behavior of heavy quarks. Group photograph The topics covered were strange and heavy quark production in nuclear collisions, strange and heavy quark production in elementary processes, bulk matter phenomena associated with strange and heavy quarks, and strangeness in astrophysics. In view of the LHC era and many other upcoming new machines, together with recent theoretical developments, sessions focused on `New developments and new facilities' and 'Open questions' were also included. A stimulating round-table discussion on 'Physics opportunities in the next decade in the view of strangeness and heavy flavor in matter' was chaired in a relaxed atmosphere by Grazyna Odyniec and conducted by P Braun-Munzinger, W Florkowski, K Redlich, K Šafařík and H Stöcker, We thank these colleagues for pointing out to young participants new physics directions to be pursued. We also thank J Dunlop and K Redlich for excellent introductory lectures given on the Sunday evening pre-conference session. In spite of the not-so-helpful weather, the beauty and charm of the town of Búzios helped to make the meeting successful. Nevertheless, the most important contributions were the excellent talks, whose contents are part of these proceedings, given by participants who often came from far away. (One presentation by the NA57 Collaboration is not included in these proceedings because it was recently published in this journal (2010 J. Phys. G: Nucl. Part. Phys. 37 045105) and may be accessed online. Other important contributions came from the unsung heroes who supported the organization of the meeting, to whom we would like to express our gratitude, in the name of the local organizing committee. In particular, the assistance from David Chinellato, Bruno Mintz, Philipe Mota, Leticia Palhares and Rafael de Souza is deeply acknowledged. We also wish to thank Cristina Coelho, Ana Lucia Moraes and Zelia Quadros for secretarial work, and the company META Events for administrative help. Last, but not least, we deeply acknowledge the editorial team of Journal of Physics G for their efficient and excellent work. The organization of the event was supported by CNPq, FAPERJ, PRONEX, RENAFAE/CBPF, Banco do Brasil, FAPESP and IOP Publishing.

Synthesis, X-ray Single Crystal Structure, Molecular Docking and DFT Computations on N-[(1E)-1-(2H-1,3-Benzodioxol-5-yl)-3-(1H-imidazol-1-yl)propylidene]-hydroxylamine: A New Potential Antifungal Agent Precursor.

PubMed

Al-Wabli, Reem I; Al-Ghamdi, Alwah R; Ghabbour, Hazem A; Al-Agamy, Mohamed H; Monicka, James Clemy; Joe, Issac Hubert; Attia, Mohamed I

2017-02-28

Mycoses are serious health problem, especially in immunocompromised individuals. A new imidazole-bearing compound containing an oxime functionality was synthesized and characterized with different spectroscopic techniques to be used for the preparation of new antifungal agents. The stereochemistry of the oxime double bond was unequivocally determined via the single crystal X-ray technique. The title compound 4 , C 13 H 13 N₃O₃·C₃H₈O, crystallizes in the monoclinic space group P 2₁with a = 9.0963(3) Å, b = 14.7244(6) Å, c = 10.7035(4) Å, β = 94.298 (3)°, V = 1429.57(9) ų, Z = 2. The molecules were packed in the crystal structure by eight intermolecular hydrogen bond interactions. A comprehensive spectral analysis of the title molecule 4 has been performed based on the scaled quantum mechanical (SQM) force field obtained by density-functional theory (DFT) calculations. A molecular docking study illustrated the binding mode of the title compound 4 into its target protein. The preliminary antifungal activity of the title compound 4 was determined using a broth microdilution assay.

A retrospective pooled analysis of response patterns and risk factors in recurrent malignant glioma patients receiving a nitrosourea-based chemotherapy.

PubMed

Paccapelo, Alessandro; Lolli, Ivan; Fabrini, Maria Grazia; Silvano, Giovanni; Detti, Beatrice; Perrone, Franco; Savio, Giuseppina; Santoni, Matteo; Bonizzoni, Erminio; Perrone, Tania; Scoccianti, Silvia

2012-05-14

At recurrence the use of nitrosoureas is widely-used as a therapeutic option for glioblastoma (GBM) patients. The efficacy of fotemustine (FTM) has been demonstrated in phase II clinical trials; however, these papers report a wide range of progression-free-survival (PFS-6 m) rates, ranging from 21% to 52%. We investigated whether FTM could have a different response pattern in respect to time to adjuvant temozolomide failure, or whether specific independent risk factors could be responsible for the wide range of response rates observed. Recurrent GBM patients have been treated with fotemustine 75-100 mg/sqm at day 1, 8, 15 and after 4/5 weeks of rest with 100 mg/sqm every 21 days. Patients were stratified in 4 groups according to time to temozolomide failure: before starting (B0), during the first 6 months (B1), after more than 6 months of therapy (B2), and after a treatment-free interval (B3). Primary endpoint was PFS-6 m. A multivariable analysis was performed to identify whether gender, time after radiotherapy, second surgery and number of TMZ cycles could be independent predictors of the clinical benefit to FTM treatment. 163 recurrent GBM patients were included in the analysis. PFS-6 m rates for the B0, B1, B2 and B3 groups were 25%, 28%, 31.1% and 43.8%, respectively. The probability of disease control was higher in patients with a longer time after radiotherapy (p = 0.0161) and in those who had undergone a second surgery (p = 0.0306). FTM is confirmed as a valuable therapeutic option for patients with recurrent GBM and was active in all study patient groups. Time after the completion of radiotherapy and second surgery are independent treatment-related risk factors that were predictive of clinical benefit.

Treatment of ovarian cancer with surgery, short-course chemotherapy and whole abdominal radiation.

PubMed

Buser, K; Bacchi, M; Goldhirsch, A; Greiner, R; Diener, P; Sessa, C; Jungi, W F; Forni, M; Leyvraz, S; Engeler, V

1996-01-01

The primary aim was to induce a high number of pCR in early (FIGO IC, IIB + C) - and advanced (FIGO III-IV) - stage ovarian cancer with a surgery plus 4 cycles of cisplatin and melphalan (PAMP) regimen. The second objective was to prevent relapse with WAR in patients in remission after chemotherapy. 218 eligible patients were treated after staging laparotomy with cisplatin 80 mg/sqm i.v. on day 1 and melphalan 12 mg/sqm i.v. on day 2 q 4 weeks. Response was verified by second-look laparotomy. WAR was carried out with the open field technique on a linear accelerator (daily dose: 1.3 Gy, total dose: 29.9 Gy) in patients with pathological or clinical CR or pathological PR with microscopical residual disease. 146/218 patients (67%, 95% CI: 61%-73%) responded to PAMP: 56 (26%) achieved pCR, 24 (11%), cCR, 56 (26%) pPR and 10 (5%) cPR (c = clinical, p = pathological). Multivariate analyses revealed that in advanced stages (92 cases in remission), the achievement of pCR was the most important factor for longer time to failure (TTF) and survival. Only 51/118 (43%) patients in remission received WAR. Early-stage patients <= 55 years were more likely to have WAR than patients older than 55 years (77% vs. 23%; p = 0.02). Advanced-stage patients with cCR were less likely to be irradiated than patients with pCR or pPR (10% vs. 51%; p = 0.003). Toxicity of PAMP was acceptable with 10% of WHO grade 4 hematologic toxicity. Acute hematological toxicity of WAR caused interruption (33%) or incompleteness (33%) of irradiation in the majority of patients. PAMP is an effective treatment for advanced ovarian cancer with a 67% response rate after 4 cycles. For the majority of patients in remission, WAR as a consolidation treatment was hardly feasible. For these patients new treatment modalities to consolidate remission are needed.

Magnetized strange quark model with Big Rip singularity in f(R, T) gravity

NASA Astrophysics Data System (ADS)

Sahoo, P. K.; Sahoo, Parbati; Bishi, Binaya K.; Aygün, S.

2017-07-01

Locally rotationally symmetric (LRS) Bianchi type-I magnetized strange quark matter (SQM) cosmological model has been studied based on f(R, T) gravity. The exact solutions of the field equations are derived with linearly time varying deceleration parameter, which is consistent with observational data (from SNIa, BAO and CMB) of standard cosmology. It is observed that the model begins with big bang and ends with a Big Rip. The transition of the deceleration parameter from decelerating phase to accelerating phase with respect to redshift obtained in our model fits with the recent observational data obtained by Farook et al. [Astrophys. J. 835, 26 (2017)]. The well-known Hubble parameter H(z) and distance modulus μ(z) are discussed with redshift.

Front-line window therapy with cisplatin in patients with primary disseminated Ewing sarcoma: A study by the Associazione Italiana di Ematologia ed Oncologia Pediatrica and Italian Sarcoma Group.

PubMed

Luksch, Roberto; Grignani, Giovanni; D'Angelo, Paolo; Prete, Arcangelo; Puma, Nadia; Podda, Marta; Casanova, Michela; Ferrari, Andrea; Morosi, Carlo; Fagioli, Franca; Aglietta, Massimo; Ferrari, Stefano; Picci, Piero; Massimino, Maura

2017-12-01

The aim was to assess the activity of cisplatin (CDDP) in Ewing sarcoma (ES). The study consisted of front-line window therapy with CDDP 120 mg/sqm every 3 weeks for two courses in children and young adults with primary disseminated ES. Response was assessed using the Response Evaluation Criteria in Solid Tumours criteria, and Simon's two-stage design was applied. Twelve consecutive patients were enrolled in stage 1. Only one objective response was observed. Since the target response rate was not achieved, accrual was stopped and CDDP as a single agent in ES was judged unworthy of further assessment. © 2017 Wiley Periodicals, Inc.

Monomeric and dimeric structures analysis and spectroscopic characterization of 3,5-difluorophenylboronic acid with experimental (FT-IR, FT-Raman, 1H and 13C NMR, UV) techniques and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Karabacak, Mehmet; Kose, Etem; Atac, Ahmet; Asiri, Abdullah M.; Kurt, Mustafa

2014-01-01

The spectroscopic properties of 3,5-difluorophenylboronic acid (3,5-DFPBA, C6H3F2B(OH)2) were investigated by FT-IR, FT-Raman UV-Vis, 1H and 13C NMR spectroscopic techniques. FT-IR (4000-400 cm-1) and FT-Raman spectra (3500-10 cm-1) in the solid phase and 1H and 13C NMR spectra in DMSO solution were recorded. The UV spectra that dissolved in ethanol and water were recorded in the range of 200-400 nm for each solution. The structural and spectroscopic data of the molecule have been obtained for possible three conformers from DFT (B3LYP) with 6-311++G(d,p) basis set calculations. The geometry of the molecule was fully optimized, vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and PQS program. Hydrogen-bonded dimer of title molecule, optimized by counterpoise correction, was also studied B3LYP at the 6-311++G(d,p) level and the effects of molecular association through O-H⋯O hydrogen bonding have been discussed. 1H and 13C NMR chemical shifts were calculated by using the gauge-invariant atomic orbital (GIAO) method. The electronic properties, such as excitation energies, oscillator strength, wavelengths, HOMO and LUMO energies, were performed by time-dependent density functional theory (TD-DFT) results complements with the experimental findings. Total and partial density of state (TDOS and PDOS) and also overlap population density of state (OPDOS) diagrams analysis were presented. The effects due to the substitutions of boric acid group and halogen were investigated. The results of the calculations were applied to simulate spectra of the title compound, which show excellent agreement with observed spectra. Besides, frontier molecular orbitals (FMO), molecular electrostatic potential (MEP), nonlinear optical properties (NLO) and thermodynamic features were performed.

Systematic measurements of the night sky brightness at 26 locations in Eastern Austria

NASA Astrophysics Data System (ADS)

Posch, Thomas; Binder, Franz; Puschnig, Johannes

2018-05-01

We present an analysis of the zenithal night sky brightness (henceforth: NSB) measurements at 26 locations in Eastern Austria focussing on the years 2015-2016, both during clear and cloudy to overcast nights. All measurements have been performed with 'Sky Quality Meters' (SQMs). For some of the locations, simultaneous aerosol content measurements are available, such that we were able to find a correlation between light pollution and air pollution at those stations. For all locations, we examined the circalunar periodicity of the NSB, seasonal variations as well as long-term trends in the recorded light pollution. The latter task proved difficult, however, due to varying meteorological conditions, potential detector 'aging' and other effects. For several remote locations, a darkening of the overcast night sky by up to 1 magnitude is recorded - indicating a very low level of light pollution -, while for the majority of the examined locations, a brightening of the night sky by up to a factor of 15 occurs due to clouds. We present suitable ways to plot and analyze huge long-term NSB datasets, such as mean-NSB histograms, circalunar, annual ('hourglass') and cumulative ('jellyfish') plots. We show that five of the examined locations reach sufficiently low levels of light pollution - with NSB values down to 21.8 magSQM/arcsec2 - as to allow the establishment of dark sky reserves, even to the point of reaching the 'gold tier' defined by the International Dark Sky Association. Based on the 'hourglass' plots, we find a strong circalunar periodicity of the NSB in small towns and villages ( < 5.000 inhabitants), with amplitudes of up to 5 magnitudes. Using the 'jellyfish' plots, on the other hand, we demonstrate that the examined city skies brighten by up to 3 magnitudes under cloudy conditions, which strongly dominate in those cumulative data representations. Nocturnal gradients of the NSB of 0.0-0.14 magSQM/arcsec2/h are found. The long-term development of the night sky brightness was evaluated based on the 2012-17 data for one of our sites, possibly indicating a slight ( 2%) decrease of the mean zenithal NSB at the Vienna University Observatory.

The next steps in Seti-Italia science and technology

NASA Astrophysics Data System (ADS)

Montebugnoli, Stelio; Cosmovici, Cristiano; Monari, Jader; Pluchino, Salvatore; Zoni, Luca; Bartolini, Marco; Orlati, Andrea; Salerno, Emma; Schillirò, Francesco; Pupillo, Giuseppe; Perini, Federico; Bianchi, Germano; Tani, Mattia; Amico, Leonardo

2010-02-01

The Italian Medicina Radioastronomy Station (nearby Bologna) is equipped with two antennas: the 32 mt (VLBI) dish and the Northern Cross, a large T-shaped parabolic/cylindrical antenna (30.000 sqm). So far Seti observations have been performed using a SERENDIP IV high resolution spectrometer connected to the VLBI dish in "piggy back" mode configuration. In order to facilitate data interpretation and to introduce innovative methods to search for possible extraterrestrial signals, we are planning to make use of the large UHF Northern Cross transit telescope. Sky observations performed at least within two months, could provide for each day a number of matrices labeled according to the observing sidereal time. The entire set of matrices will be characterized by an averaged spectrum on each row per day. Keeping constant the transit antenna declination, a coherent signal coming from a definite position of the sky, would produce a "flag on" in the same submatrix at the same sidereal time. Detections collected in this way could be considered "confirmed" since they always come from the same region of the sky and are observed regularly. An extremely powerful processing board based on a multi-FPGAs (Field Programmable Gate Array) core was developed and is now under programming. This is conceived to be the processing core for this new kind of investigations.

Performance of coated columbium and tantalum alloys in plasma arc reentry simulation tests

NASA Technical Reports Server (NTRS)

Levine, S. R.; Merutka, J. P.

1974-01-01

The evaluation of coated refractory metals screened in stagnation model plasma arc tests is reported. Columbium alloys FS-85, C-129Y, and Cb-752 coated with Si-20Cr-20Fe (R512E) were tested at 1390 C. Three silicide coatings on Ta-10W were tested at 1470 C. Half-hour cycles and a 6500 N/sqm stagnation pressure were used. The best R512E coated columbium alloy was FS-85 with first local coating breakdowns occurring in 12 to 50 cycles. At coating defects, low metal recession rates (0.005 mm/min) were generally observed on coated columbium alloys while high rates (0.15 mm/min) were observed on coated Ta-10W. Coated columbium suffered large emittance losses (to below 0.7) due to surface refractory metal pentoxide formation.

Design of a photovoltaic system for a southeast all-electric residence

NASA Astrophysics Data System (ADS)

Mehalick, E. M.; Tully, G. F.; Johnson, J.; Truncellito, N.; Schaeffer, R.; Parker, J.

1982-01-01

A photovoltaic system was developed and integrated into a single-story residence suitable for the Southeast region of the country. The design addresses an integral mounted array which displaces conventional roof sheathing, roofing felt and shingles. The array has a rated power output of 5.6 kW and covers 86 sq.m. of roof area. A 6 kW utility-tied inverter is used in the power conversion subsystem, representative of a lower cost version, currently available hardware. The system provides feedback of excess energy to the utility, which is the most promising approach for grid-connected systems in the mid-1980's. The complete system and house design are described, including all the pertinent installation and construction drawings. Specific performance results are presented for the Miami, Florida, and Charleston, SC, regions.

SeaWiFS Postlaunch Technical Report Series. Volume 3; The SeaBOARR-98 Field Campaign

NASA Technical Reports Server (NTRS)

Zibordi, Giuseppe; Lazin, Gordana; McLean, Scott; Firestone, Elaine R. (Editor); Hooker, Stanford B. (Editor)

1999-01-01

This report documents the scientific activities during the first Sea-viewing Wide Field-of-view Sensor (SeaWiFS) Bio-Optical Algorithm Round-Robin (SeaBOARR-98) experiment, which took place from 5-17 July 1998, at the Acqua Alta Oceanographic Tower (AAOT) in the northern Adriatic Sea off the coast of Italy. The ultimate objective of the SeaBOARR activity is to evaluate the effect of different measurement protocols on bio-optical algorithms using data from a variety of field campaigns. The SeaBOARR-98 field campaign was concerned with collecting a high quality data set of simultaneous in-water and above-water radiometric measurements. The deployment goals documented in this report were to: a) use four different surface glint correction methods to compute water-leaving radiances, L W (lambda), from above-water data; b) use two different in-water profiling systems and three different methods to compute L W (lambda) from in-water data (one making measurements at a fixed distance from the tower, 7.5 m, and the other at variable distances up to 29 m away); c) use instruments with a common calibration history to minimize intercalibration uncertainties; d) monitor the calibration drift of the instruments in the field with a second generation SeaWiFS Quality Monitor (SQM-II), to separate differences in methods from changes in instrument performance; and e) compare the L W (lambda) values estimated from the above-water and in-water measurements. In addition to describing the instruments deployed and the data collected, a preliminary analysis of the data is presented, and the kind of follow-on work that is needed to completely assess the estimation of L W (lambda) from above-water and in-water measurements is discussed.

Geophysical investigations of a geothermal anomaly at Wadi Ghadir, eastern Egypt

NASA Technical Reports Server (NTRS)

Morgan, P.; Boulos, F. K.; Hennin, S. F.; El-Sherif, A. A.; El-Sayed, A. A.; Basta, N. Z.; Melek, Y. S.

1984-01-01

During regional heat flow studies a geothermal anomaly was discovered approximately 2 km from the Red Sea coast at Wadi Ghadir, in the Red Sea Hills of Eastern Egypt. A temperature gradient of 55 C/km was measured in a 150 m drillhole at this location, indicating a heat flow of approximately 175 mw/sqm, approximately four times the regional background heat flow for Egypt. Gravity and magnetic data were collected along Wadi Ghadir, and combined with offshore gravity data, to investigate the source of the thermal anomaly. Magnetic anomalies in the profile do not coincide with the thermal anomaly, but were observed to correlate with outcrops of basic rocks. Other regional heat flow and gravity data indicate that the transition from continental to oceanic type lithosphere occurs close to the Red Sea margin, and that the regional thermal anomaly is possibly related to the formation of the Red Sea.

Thermal performance of a modularized replaceable multilayer insulation system for a cryogenic stage

NASA Technical Reports Server (NTRS)

Knoll, R. H.

1977-01-01

A rugged modularized MLI system for a 2.23-meter-diameter (87.6-in.-diam) liquid hydrogen tank was designed, fabricated, and tested under simulated near-earth and deep-space environments. The two blankets of the system were each composed of 17 double-aluminized Mylar radiation shields separated by silk net. The unit area weight of the installed system was 1.54 kg/sqm (0.32 lb/sq ft). The overall average heat transferred into the insulated tank was 22.7 and 0.98 watts (77.4 and 3.3 Btu/hr) during simulated near-earth and deep-space testing, respectively. The near-earth result was only 2.6 times that predicted for an undisturbed insulation system (i.e., no seams or penetrations). Tests indicate that this insulation concept could be useful for a cryogenic space tug or orbit transfer vehicle application.

Influence of contrast on spatial perception in TV display of moving images

NASA Astrophysics Data System (ADS)

Heising, H.

1981-09-01

A low cost visual simulation system was developed which involves a hybrid computer controlled transformation of perspective on a raster scan TV display. It is applicable to a wide range of simulation tasks, including training and research, but is especially useful in facilitating detection of moving objects and reducing frame rate in RPV applications with a number of advantages, e.g., reduction of bandwidth and improved protection against jamming. Because of the perspective transformation in TV raster scan, a change of contrast can occur during the display of moving images. Therefore, it is of interest to know the effect of this contrast change on human spatial perception. The investigations undertaken led to the conclusion that the physical contrast in the ratio range of l:ll to 1:25 (by a medium illuminance of 7 cd/sqm at the white parts of the picture) does not influence human distance and height judgments.

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

Bhattacharyya, R.; Dey, S.; Ghosh, Sanjay K.

Various phenomenological models presented over the years have hinted at the possible presence of strangelets, which are nuggets of Strange Quark Matter (SQM), in cosmic rays. One way to search for such rare events is through the deployment of large area Nuclear Track Detector (NTD) arrays at high mountain altitudes. Before the deployment of any such array can begin, a detailed study of the radiation background is essential. Also, a proper understanding of the response of detectors exposed to extreme weather conditions is necessary. With that aim, pilot studies were carried out at various high altitude locations in India suchmore » as Darjeeling (2200 m a.m.s.l), Ooty (2200 m a.m.s.l) and Hanle (4500 m a.m.s.l). Small arrays of CR-39 as well as high threshold Polyethylene Terephthalate (PET) detectors were given open air exposures for periods ranging from three months to two years. The findings of such studies are reported in this paper.« less

Multitemporal spectroscopy for crop stress detection using band selection methods

NASA Astrophysics Data System (ADS)

Mewes, Thorsten; Franke, Jonas; Menz, Gunter

2008-08-01

A fast and precise sensor-based identification of pathogen infestations in wheat stands is essential for the implementation of site-specific fungicide applications. Several works have shown possibilities and limitations for the detection of plant stress using spectral sensor data. Hyperspectral data provide the opportunity to collect spectral reflectance in contiguous bands over a broad range of the electromagnetic spectrum. Individual phenomena like the light absorption of leaf pigments can be examined in detail. The precise knowledge of stress-dependent shifting in certain spectral wavelengths provides great advantages in detecting fungal infections. This study focuses on band selection techniques for hyperspectral data to identify relevant and redundant information in spectra regarding a detection of plant stress caused by pathogens. In a laboratory experiment, five 1 sqm boxes with wheat were multitemporarily measured by a ASD Fieldspec® 3 FR spectroradiometer. Two stands were inoculated with Blumeria graminis - the pathogen causing powdery mildew - and one stand was used to simulate the effect of water deficiency. Two stands were kept healthy as control stands. Daily measurements of the spectral reflectance were taken over a 14-day period. Three ASD Pro Lamps were used to illuminate the plots with constant light. By applying band selection techniques, the three types of different wheat vitality could be accurately differentiated at certain stages. Hyperspectral data can provide precise information about pathogen infestations. The reduction of the spectral dimension of sensor data by means of band selection procedures is an appropriate method to speed up the data supply for precision agriculture.

Three dimensional modeling of depositional geometries. A case study from Tofane Group (Dolomites, Italy).

NASA Astrophysics Data System (ADS)

Gattolin, G.; Franceschi, M.; Breda, A.; Teza, G.; Preto, N.

2012-04-01

At the end of the Early Carnian, the Carnian Pluvial Event (CPE) resulted in a major crisis of carbonate factories. The sharp change in carbonate production lead to a dramatic modifications in depositional geometries. Steep clinoforms of the high-relief pre-crisis carbonate platforms were replaced by low-angle ramps. Spatial characters of depositional geometries can be decisive in identifying the genesis of geological bodies. We here show how 3D modeling techniques can be applied to help in quantifying and highlighting their variations. As case study we considered two outcrops in the Tofane Group (Dolomites, Italy). The first outcrop (bottom of southern walls of Tofana di Rozes) exposes a platform-to-basin transect of pre- and post-crisis platforms, the second (Dibona hut) a clinostratified carbonate body deposited during the Carnian crisis. Outcrop conditions at both sites, with vertical and hardly accessible walls, make the field tracing of depositional geometries particularly challenging. Line drawing on high resolution pictures can help (e.g. for clinoforms), but its use for quantification is hampered by perspective deformation. Three dimensional acquisition and modeling allow to retrieve the true spatial characters of sedimentary bodies in these outcrops. The geometry of the carbonate body at Dibona (~ 15000 sqm) was acquired with terrestrial LiDAR, while for Tofana photogrammetric techniques were applied because of the extension of the outcrop itself (~ 240000 sqm) and the lack of suitable points of view for terrestrial laser scanning. At Tofana, field observations reveal the presence of tens-hundreds m large carbonate mounds grown on a pre-existing inclined surface, intercalated with skeletal carbonates and siltites-arenites. This system rapidly evolves into a carbonate-clastic ramp. Photogrammetric topography acquisition permitted to place and visualize geological features in a three dimensional frame, thus obtaining a conceptual sedimentological model. A 3D model of the clinostratified body at Dibona was then realized to test if it fits in the larger scale conceptual model. Modeling was coupled with microfacies analysis. The original inclination of clinoforms (~ 25°) and amplitude (~ 30 m) point to a deltaic environment, deposited in a narrow passage between mounds. Facies (mainly mixed carbonate siliciclastic grainstones) are in agreement with this interpretation. Finally, 3D modeling allows to precisely describe the provenance and fine geometries of the delta body, despite its partial exposure.

Chlorinated Dioxins and Furans from Kelp and Copper Sulfate ...

EPA Pesticide Factsheets

In 2002, dioxins were discovered in animal feed ingredients during a random sampling by Irish officials and subsequently traced to particular mineral supplements produced at a Minnesota plant in the United States. These products sold under the names of SQM Mineral Products and Carbosan Mineral Products provide trace minerals complexed to polysaccharides for delivery of trace minerals. The products were voluntarily recalled by the company until the source of the dioxins could be identified and the dioxins eliminated from the supplements. Preliminary investigations by the company and federal agencies indicated that the dioxins were apparently produced during the manufacturing process of supplements containing copper, zinc, manganese, magnesium and iron. Additional studies were initiated to identify the specific ingredients required for dioxin formation and to provide further insight into the conditions necessary for their production. Citation: Ferrario, J.; Byrne, C.; Winters, D.; Boone, T.; Vigo, C.; Dupuy, A.; 2003. Chlorinated Dioxins and Furans from Kelp and Copper Sulfate: Initial Investigations of Dioxin Formation in Mineral Feed Supplements. Organohalogen Compounds 63, 183-186.

Light pollution from the ground, the air and the space

NASA Astrophysics Data System (ADS)

Sánchez de Miguel, A.; Zamorano, J.; Gómez Castaño, J.; Aubé, M.; Bará, S.; Gallego, J.; Kyba, C. C. M.; Lombraña, D.; Nievas, M.; Pascual, S.; Tapia, C.

2015-05-01

The sky brightness is one of the things that most harms astronomical observation, near cities and on mountain observatories. Currently there are several initiatives to control light pollution, but the sky brightness measurements are usually local. To exercise adequate control of light pollution is necessary measurements of light pollution sources and their relation to the spatiotemporal variation of the sky brightness. We use various approaches: data taken ashore with photometers SQM and relate emissions and detected with VIIRS and DMSP satellites. We also use multispectral data taken from the International Space Station to distinguish different types of lamps that contribute to light pollution. Finally we used a spectrograph SAND for temporal analysis of the evolution of the contribution of the lights in the sky brightness of a big city like Madrid. Also we have performed a citizen science program to classify the night time images taken from the ISS (Sánchez de Miguel et al. 2014, A&G, 55, 4, 36).

Electrical performance comparison BSFR-/bifacial solar cell array

NASA Astrophysics Data System (ADS)

Hoffmann, U.; Reissmann, F.

1986-11-01

Conventional and bifacial solar arrays were compared on subsystem level using the Space Telescope-solar array mission as reference. Calculations show that the bifacial solar cell has a performance advantage of 18 to 21 percent. This is due to a 5 C average lower temperature of the bifacial cell at the same orbit conditions; the rearside albedo irradiation of 86 to 170 W/sqm (average of 180 deg and 0 deg orbit orientation respectively); and the fact that the temperature difference between the hot case (satellite between Earth and Sun) and the cold case (before eclipse) is lower for the bifacial cell than for the BSFR cell. This lower difference has the advantage that the operation point for the bifacial cells is closer to maximum voltage point over the orbit. Resistivity of the bifacial solar cells against particle radiation, and absorptivity of front and rearside of the bifacial cell for infrared radiation must be verified. Statistical deviations of the albedo intensity and spectrum are not known.

Utilization of aerial laser scanning data in investigations of modern fortifications complexes in Poland. (Polish Title: Wykorzystanie danych lotniczego skaningu laserowego w metodyce badawczej zespołów fortyfikacji nowszej w Polsce)

NASA Astrophysics Data System (ADS)

Zawieska, D.; Ostrowski, W.; Antoszewski, M.

2013-12-01

Due to the turbulent history extremely reach and unique resources of military architectural objects (modern fortification complexes) are located in Poland. The paper presents results of analysis of utilization of aerial laser scanning data for identification and visualization of forts in Poland. A cloud of point from the ISOK Projects has been utilized for that purpose. Two types of areas are distinguished in this Project, covered by products of diversified standards: standards II - laser scanning of the increased density (12 points per sq.m.), standard I - laser scanning of the basic density (4 points per sq.m.). Investigations were carried out concerning the quality of geospatial data classification with respect to further topographic analysis of fortifications. These investigations were performed for four test sites, two test sites for each standard. Objects were selected in such a way that fortifications were characterized by the sufficient level of restoration and that at least one point located in forest and one point located in an open area could be located for each standard. The preliminary verification of the classification correctness was performed with the use of ArcGIS 10.1 software package, basing on the shaded Digital Elevation Model (DEM) and the Digital Fortification Model (DFM), an orthophotomap and the analysis of sections of the spatial cloud of points. Changes of classification of point clouds were introduced with the use of TerraSolid software package. Basing on the performed analysis two groups of errors of point cloud classification were detected. In the first group fragments of fortification facilities were classified with errors; in the case of the second group - entire elements of fortifications were classified with errors or they remained unclassified. The first type error, which occurs in the majority of cases, results in errors of 2x4 meters in object locations and variations of elevations of those fragments of DFM, which achieve up to 14 m. At present, fortifications are partially or entirely covered with forests or invasive vegetation. Therefore, the influence of the land cover and the terrain slope on the DEM quality, obtained from Lidar data, should be considered in evaluation of the ISOK data potential for topographic investigations of fortifications. Investigations performed in the world proved that if the area is covered by dense, 70 year old forests, where forest clearance is not performed, this may result in double decrease of the created DTM. (comparing to the open area). In the summary it may be stressed that performed experimental works proved the high usefulness of ISOK laser scanning data for identification of forms of fortifications and for their visualization. As opposed to conventional information acquisition methods (field inventory together with historical documents), laser scanning data is the new generation of geospatial data. They create the possibility to develop the new technology, to be utilized in protection and inventory of military architectural objects in Poland.

Development of Laser Beam Transmission Strategies for Future Ground-to-Space Optical Communications

NASA Technical Reports Server (NTRS)

Wilson, Keith E.; Kovalik, Joseph M.; Biswas, Abhijit; Roberts, William T.

2007-01-01

Optical communications is a key technology to meet the bandwidth expansion required in the global information grid. High bandwidth bi-directional links between sub-orbital platforms and ground and space terminals can provide a seamless interconnectivity for rapid return of critical data to analysts. The JPL Optical Communications Telescope Laboratory (OCTL) is located in Wrightwood California at an altitude of 2.2.km. This 200 sq-m facility houses a state-of- the-art 1-m telescope and is used to develop operational strategies for ground-to-space laser beam propagation that include safe beam transmission through navigable air space, adaptive optics correction and multi-beam scintillation mitigation, and line of sight optical attenuation monitoring. JPL has received authorization from international satellite owners to transmit laser beams to more than twenty retro-reflecting satellites. This paper presents recent progress in the development of these operational strategies tested by narrow laser beam transmissions from the OCTL to retro-reflecting satellites. We present experimental results and compare our measurements with predicted performance for a variety of atmospheric conditions.

Stability of the nine sky quality meters in the Dutch night sky brightness monitoring network.

PubMed

den Outer, Peter; Lolkema, Dorien; Haaima, Marty; van der Hoff, Rene; Spoelstra, Henk; Schmidt, Wim

2015-04-22

In the context of monitoring abundance of artificial light at night, the year-to-year stability of Sky Quality Meters (SQMs) is investigated by analysing intercalibrations derived from two measurement campaigns that were held in 2011 and 2012. An intercalibration comprises a light sensitivity factor and an offset for each SQM. The campaigns were concerned with monitoring measurements, each lasting one month. Nine SQMs, together forming the Night Sky Brightness Monitoring network (MHN) in The Netherlands, were involved in both campaigns. The stability of the intercalibration of these instruments leads to a year-to-year uncertainty (standard deviation) of 5% in the measured median luminance occurring at the MHN monitoring locations. For the 10-percentiles and 90-percentiles, we find 8% and 4%, respectively. This means that, for urban and industrial areas, changes in the sky brightness larger than 5% become detectable. Rural and nature areas require an 8%-9% change of the median luminance to be detectable. The light sensitivety agrees within 8% for the whole group of SQMs.

Indoor calibration of Sky Quality Meters: Linearity, spectral responsivity and uncertainty analysis

NASA Astrophysics Data System (ADS)

Pravettoni, M.; Strepparava, D.; Cereghetti, N.; Klett, S.; Andretta, M.; Steiger, M.

2016-09-01

The indoor calibration of brightness sensors requires extremely low values of irradiance in the most accurate and reproducible way. In this work the testing equipment of an ISO 17025 accredited laboratory for electrical testing, qualification and type approval of solar photovoltaic modules was modified in order to test the linearity of the instruments from few mW/cm2 down to fractions of nW/cm2, corresponding to levels of simulated brightness from 6 to 19 mag/arcsec2. Sixteen Sky Quality Meter (SQM) produced by Unihedron, a Canadian manufacturer, were tested, also assessing the impact of the ageing of their protective glasses on the calibration coefficients and the drift of the instruments. The instruments are in operation on measurement points and observatories at different sites and altitudes in Southern Switzerland, within the framework of OASI, the Environmental Observatory of Southern Switzerland. The authors present the results of the calibration campaign: linearity; brightness calibration, with and without protective glasses; transmittance measurement of the glasses; and spectral responsivity of the devices. A detailed uncertainty analysis is also provided, according to the ISO 17025 standard.

Active tectonics in southern Xinjiang, China: Analysis of terrace riser and normal fault scarp degradation along the Hotan-Qira fault system

NASA Technical Reports Server (NTRS)

Avouac, Jean-Philippe; Peltzer, Gilles

1993-01-01

The northern piedmont of the western Kunlun mountains (Xinjiang, China) is marked at its easternmost extremity, south of the Hotan-Qira oases, by a set of normal faults trending N50E for nearly 70 km. Conspicuous on Landsat and SPOT images, these faults follow the southeastern border of a deep flexural basin and may be related to the subsidence of the Tarim platform loaded by the western Kunlun northward overthrust. The Hotan-Qira normal fault system vertically offsets the piedmont slope by 70 m. Highest fault scarps reach 20 m and often display evidence for recent reactivations about 2 m high. Successive stream entrenchments in uplifted footwallls have formed inset terraces. We have leveled topographic profiles across fault scarps and transverse abandoned terrace risers. The state of degradation of each terrace edge has been characterized by a degradation coefficient tau, derived by comparison with analytical erosion models. Edges of highest abandoned terraces yield a degradation coefficient of 33 +/- 4 sq.m. Profiles of cumulative fault scarps have been analyzed in a similar way using synthetic profiles generated with a simple incremental fault scarp model.

Survival of bacterial isolates exposed to simulated Jovian trapped radiation belt electrons and solar wind protons

NASA Technical Reports Server (NTRS)

Taylor, D. M.; Hagen, C. A.; Renninger, G. M.; Simko, G. J.; Smith, C. D.; Yelinek, J. A.

1972-01-01

With missions to Jupiter, the spacecraft will be exposed for extended duration to solar wind radiation and the Jovian trapped radiation belt. This study is designed to determine the effect of these radiation environments on spacecraft bacterial isolates. The information can be used in the probability of contamination analysis for these missions. A bacterial subpopulation from Mariner Mars 1971 spacecraft (nine sporeforming and three nonsporeforming isolates) plus two comparative organisms, Staphylococcus epidermidis ATCC 17917 and a strain of Bacillus subtilis var. niger, were exposed to 2-, 12-, and 25-MeV electrons at different doses with simultaneous exposure to a vacuum of 0.0013 N/sqm at 20 and -20 C. The radioresistance of the subpopulation was dependent on the isolate, dose, and energy of electrons. Temperature affected the radioresistance of only the sporeforming isolates. Survival data indicated that spores were reduced approximately 1 log/1500 J/kg, while nonsporeforming isolates (micrococci) were reduced 1.5 to 2 logs/1500 J/kg with the exception of an apparent radioresistant isolate whose resistance approached that of the spores. The subpopulation was found to be less resistant to lower energy than to higher energy electrons.

Annually laminated lake sediments as recorders of flood events: evidence from combining monitoring and calibration

NASA Astrophysics Data System (ADS)

Kämpf, Lucas; Brauer, Achim; Mueller, Philip; Güntner, Andreas; Merz, Bruno

2015-04-01

The relation of changing climate and the occurrence of strong flood events has been controversially debated over the last years. One major limitation in this respect is the temporal extension of instrumental flood time series, rarely exceeding 50-100 years, which is too short to reflect the full range of natural climate variability in a region. Therefore, geoarchives are increasingly explored as natural flood recorders far beyond the range of instrumental flood time series. Annually laminated (varved) lake sediments provide particularly valuable archives since (i) lakes form ideal traps in the landscape continuously recording sediment flux from the catchment and (ii) individual flood events are recorded as detrital layers and can be dated with seasonal precision by varve counting. Despite the great potential of varved lake sediments for reconstructing long flood time series, there are still some confinements with respect to their interpretation due to a lack in understanding processes controlling the formation of detrital layers. For this purpose, we investigated the formation of detrital flood layers in Lake Mondsee (Upper Austria) in great detail by monitoring flood-related sediment flux and comparing detrital layers in sub-recent sediments with river runoff data. Sediment flux at the lake bottom was trapped over a three-year period (2011-2013) at two locations in Lake Mondsee, one located 0.9 km off the main inflow (proximal) and one in a more distal position at a distance of 2.8 km. The monitoring data include 26 floods of different amplitude (max. hourly discharge=10-110 cbm/s) which triggered variable fluxes of catchment sediment to the lake floor (4-760 g/(sqm*d)). The comparison of runoff and sediment data revealed empiric runoff thresholds for triggering significant detrital sediment influx to the proximal (20 cbm/s) and distal lake basin (30 cbm/s) and an exponential relation between runoff amplitude and the amount of deposited sediment. A succession of 20 sub-millimetre to maximum 8 mm thick flood-triggered detrital layers, deposited between 1976 and 2005, was detected in two varved surface sediment cores from the same locations as the sediment traps. Calibration of the detrital layer record with river runoff data revealed empirical thresholds for flood layer deposition. These thresholds are higher than those for trapped sediment flux but, similarly to the trap results, increasing from the proximal (50-60 cbm/s; daily mean=40 cbm/s) to the distal lake basin (80 cbm/s, 2 days>40 cbm/s). Three flood events above the threshold for detrital layer formation in the proximal and one in the distal lake basin were also recorded in the monitoring period. These events resulted in exceptional sediment transfer to the lake of more than 400 g/sqm at both sites, which is therefore interpreted as the minimum sediment amount for producing a visible detrital layer.

Spatial Model of Sky Brightness Magnitude in Langkawi Island, Malaysia

NASA Astrophysics Data System (ADS)

Redzuan Tahar, Mohammad; Kamarudin, Farahana; Umar, Roslan; Khairul Amri Kamarudin, Mohd; Sabri, Nor Hazmin; Ahmad, Karzaman; Rahim, Sobri Abdul; Sharul Aikal Baharim, Mohd

2017-03-01

Sky brightness is an essential topic in the field of astronomy, especially for optical astronomical observations that need very clear and dark sky conditions. This study presents the spatial model of sky brightness magnitude in Langkawi Island, Malaysia. Two types of Sky Quality Meter (SQM) manufactured by Unihedron are used to measure the sky brightness on a moonless night (or when the Moon is below the horizon), when the sky is cloudless and the locations are at least 100 m from the nearest light source. The selected locations are marked by their GPS coordinates. The sky brightness data obtained in this study were interpolated and analyzed using a Geographic Information System (GIS), thus producing a spatial model of sky brightness that clearly shows the dark and bright sky areas in Langkawi Island. Surprisingly, our results show the existence of a few dark sites nearby areas of high human activity. The sky brightness of 21.45 mag arcsec{}-2 in the Johnson-Cousins V-band, as the average of sky brightness equivalent to 2.8 × {10}-4{cd} {{{m}}}-2 over the entire island, is an indication that the island is, overall, still relatively dark. However, the amount of development taking place might reduce the number in the near future as the island is famous as a holiday destination.

Comparison of multi- and hyperspectral imaging data of leaf rust infected wheat plants

NASA Astrophysics Data System (ADS)

Franke, Jonas; Menz, Gunter; Oerke, Erich-Christian; Rascher, Uwe

2005-10-01

In the context of precision agriculture, several recent studies have focused on detecting crop stress caused by pathogenic fungi. For this purpose, several sensor systems have been used to develop in-field-detection systems or to test possible applications of remote sensing. The objective of this research was to evaluate the potential of different sensor systems for multitemporal monitoring of leaf rust (puccinia recondita) infected wheat crops, with the aim of early detection of infected stands. A comparison between a hyperspectral (120 spectral bands) and a multispectral (3 spectral bands) imaging system shows the benefits and limitations of each approach. Reflectance data of leaf rust infected and fungicide treated control wheat stand boxes (1sqm each) were collected before and until 17 days after inoculation. Plants were grown under controlled conditions in the greenhouse and measurements were taken under consistent illumination conditions. The results of mixture tuned matched filtering analysis showed the suitability of hyperspectral data for early discrimination of leaf rust infected wheat crops due to their higher spectral sensitivity. Five days after inoculation leaf rust infected leaves were detected, although only slight visual symptoms appeared. A clear discrimination between infected and control stands was possible. Multispectral data showed a higher sensitivity to external factors like illumination conditions, causing poor classification accuracy. Nevertheless, if these factors could get under control, even multispectral data may serve a good indicator for infection severity.

Nimbus-7 Earth radiation budget calibration history. Part 1: The solar channels

NASA Technical Reports Server (NTRS)

Kyle, H. Lee; Hoyt, Douglas V.; Hickey, John R.; Maschhoff, Robert H.; Vallette, Brenda J.

1993-01-01

The Earth Radiation Budget (ERB) experiment on the Nimbus-7 satellite measured the total solar irradiance plus broadband spectral components on a nearly daily basis from 16 Nov. 1978, until 16 June 1992. Months of additional observations were taken in late 1992 and in 1993. The emphasis is on the electrically self calibrating cavity radiometer, channel 10c, which recorded accurate total solar irradiance measurements over the whole period. The spectral channels did not have inflight calibration adjustment capabilities. These channels can, with some additional corrections, be used for short-term studies (one or two solar rotations - 27 to 60 days), but not for long-term trend analysis. For channel 10c, changing radiometer pointing, the zero offsets, the stability of the gain, the temperature sensitivity, and the influences of other platform instruments are all examined and their effects on the measurements considered. Only the question of relative accuracy (not absolute) is examined. The final channel 10c product is also compared with solar measurements made by independent experiments on other satellites. The Nimbus experiment showed that the mean solar energy was about 0.1 percent (1.4 W/sqm) higher in the excited Sun years of 1979 and 1991 than in the quiet Sun years of 1985 and 1986. The error analysis indicated that the measured long-term trends may be as accurate as +/- 0.005 percent. The worse-case error estimate is +/- 0.03 percent.

Phosphate and carbonate mass balances and their relationships to ground-water inputs at Beaver Lake, Waukesha County, Wisconsin. Technical report

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

Brown, B.E.; Cherkauer, D.S.

1991-01-01

The water and chemical budgets of Beaver Lake, Waukesha County, Wisconsin were examined to determine the role of groundwater and sediments in controlling lake quality in a seepage lake. Groundwater dominates the water budget, providing 70% of annual inflow and 60% of the outflow. The 15-m deep lake diverts flow from a depth of at least 90 m in the glacial aquifer of which it is a part. Acting as a flow-through system, the lake receives inflow predominantly from nearshore springs. Outflow occurs in the deeper parts of the lake. Groundwater provides more than 90% of the mass inflow ofmore » the major chemicals examined (Ca, Mg, Na, K, HCO3, SO4, Cl and NO3). It is also the major path of outflow for chemicals, accounting for more than 60% of the lake's loss of all the above ions except Ca and HCO3. Sedimentation of 270 + or - 82 g/sqm/yr of precominatly CaCO3 marl with significant silica and organic matter accounts for removal of 43 and 15% of the Ca and HCO3, respectively. Losses of Mg, Na, K, S and Cl to the sediment are insignificant. Data on NO3 fluxes indicate groundwater provides more N than can be accounted for in water and sediment effluxes. Seasonal denitrification in the lake's hypolimnion may account for the difference.« less

Study on structure, vibrational analysis and molecular characteristics of some halogen substituted azido-phenylethanones using FTIR spectra and DFT

NASA Astrophysics Data System (ADS)

Prashanth, J.; Reddy, Byru Venkatram

2018-03-01

The Fourier transform infrared (FTIR) spectra of organic compounds 4-fluoro-2-azido-1-phenylethanone (FAP), 4-chloro-2-azido-1-phenylethanone (CAP) and 4-bromo-2-azido-1-phenylethanone (BAP) have been recorded in the region 4000-400 cm-1. The optimized molecular structure for global minimum energy of the titled molecules is determined by evaluating torsional potentials as a function of rotation angle about free rotation bonds among the substituent groups subjecting them to DFT employing B3LYP functional with 6-311++G (d,p) basis set. The vibrational frequencies along with infrared intensities are computed by SQM procedure. The rms error between observed and calculated frequencies is found to be 9.27, 8.17 and 7.95 cm-1 for FAP, CAP and BAP, respectively which shows good agreement between experimental and scaled values of calculated frequencies obtained by DFT. The vibrational assignments of all the fundamental bands of each molecule are made unambiguously using PED and eigen vectors obtained in the computations. The computed values of dipole moment, polarizability and hyperpolarizability indicate that the titled molecules exhibit NLO behaviour and hence may be considered for potential applicants for the development of NLO materials. HOMO and LUMO energies evaluated in the study demonstrate chemical stability of the molecules. NBO analysis is made to study the stability of the molecules arising from hyper conjugative interactions and charge delocalization. The molecular electrostatic surface potential (MESP) and thermodynamic parameters are also evaluated.

Light Pollution Surveys around the Seoul Capital Area: Results from 2009 and 2014

NASA Astrophysics Data System (ADS)

Yu, Jinhee; An, Sung-Ho; Bae, Hyun-Jin; Roh, Eunji; Chiang, Howoo; Kim, Jinhyub; Kim, Seongjoong; Park, Songyoun

2015-08-01

We conducted a series of light pollution surveys in the periods of 2009/2010 and 2014/2015 at ~130 sites within the Seoul Capital Area of South Korea. We quantitatively measured the night sky brightness in the unit of mag/arcsec2 with the ‘SQM (Sky Quality Meter)-L’ by considering the following conditions: 1) fully dark sky after astronomical twilight, 2) good weather with the cloud amount less than 10%, and 3) ensure no contaminations from nearby street lights to the measured value. We find that the night sky is getting darker from the center of Seoul to the outskirts of Gyeonggi-do by a factor of ~40. In both surveys, for example, the brightest site is Namsan Elementary School (Jung-gu, Seoul: 16.3 and 16.5 mag/arcsec2 in 2009/2010 and 2014/2015, respectively), located nearly at the middle of Seoul. Also, the darkest site is Goseong-ri (Gapyeong-gun, Gyeonggi-do: 20.1 and 20.6 mag/arcsec2 in 2009/2010 and 2014/2015, respectively), situated ~50 km northeast of the brightest site. In addition, the night sky brightness in 2014/2015 is on average darker by ~0.4 mag/arcsec2 compared to the brightness in 2009/2010, which indicates the reduced light pollution in the Seoul Capital Area. In this contribution, we will present the maps of the night sky brightness in the capital region of Korea from both surveys, and discuss the possible reasons for the changes in night sky brightness within 5 years.

Design of a backlighting structure for very large-area luminaries

NASA Astrophysics Data System (ADS)

Carraro, L.; Mäyrä, A.; Simonetta, M.; Benetti, G.; Tramonte, A.; Benedetti, M.; Randone, E. M.; Ylisaukko-Oja, A.; Keränen, K.; Facchinetti, T.; Giuliani, G.

2017-02-01

A novel approach for RGB semiconductor LED-based backlighting system is developed to satisfy the requirements of the Project LUMENTILE funded by the European Commission, whose scope is to develop a luminous electronic tile that is foreseen to be manufactured in millions of square meters each year. This unconventionally large-area surface of uniform, high-brightness illumination requires a specific optical design to keep a low production cost, while maintaining high optical extraction efficiency and a reduced thickness of the structure, as imposed by architectural design constraints. The proposed solution is based on a light-guiding layer to be illuminated by LEDs in edge configuration, or in a planar arrangement. The light guiding slab is finished with a reflective top interface and a diffusive or reflective bottom interface/layer. Patterning is used for both the top interface (punctual removal of reflection and generation of a light scattering centers) and for the bottom layer (using dark/bright printed pattern). Computer-based optimization algorithms based on ray-tracing are used to find optimal solutions in terms of uniformity of illumination of the top surface and overall light extraction efficiency. Through a closed-loop optimization process, that assesses the illumination uniformity of the top surface, the algorithm generates the desired optimized top and bottom patterns, depending on the number of LED sources used, their geometry, and the thickness of the guiding layer. Specific low-cost technologies to realize the patterning are discussed, with the goal of keeping the production cost of these very large-area luminaries below the value of 100$/sqm.

Bridging scales from satellite to grains: Structural mapping aided by tablet and photogrammetry

NASA Astrophysics Data System (ADS)

Hawemann, Friedrich; Mancktelow, Neil; Pennacchioni, Giorgio; Wex, Sebastian; Camacho, Alfredo

2016-04-01

Bridging scales from satellite to grains: Structural mapping aided by tablet and photogrammetry A fundamental problem in small-scale mapping is linking outcrop observations to the large scale deformation pattern. The evolution of handheld devices such as tablets with integrated GPS and the availability of airborne imagery allows a precise localization of outcrops. Detailed structural geometries can be analyzed through ortho-rectified photo mosaics generated by photogrammetry software. In this study, we use a cheap standard Samsung-tablet (< 300 Euro) to map individual, up to 60 m long shear zones with the tracking option offered by the program Locus Map. Even though GPS accuracy is about 3 m, the relative error from one point to another during tracking is on the order of only about 1 dm. Parts of the shear zone with excellent outcrop are photographed with a standard camera with a relatively wide angle in a mosaic array. An area of about 30 sqm needs about 50 photographs with enough overlap to be used for photogrammetry. The software PhotoScan from Agisoft matches the photographs in a fully automated manner, calculates a 3D model of the outcrop, and has the option to project this as an orthophoto onto a flat surface. This allows original orientations of grain-scale structures to be recorded over areas on a scale up to tens to hundreds of metres. The photo mosaics can then be georeferenced with the aid of the GPS-tracks of the shear zones and included in a GIS. This provides a cheap recording of the structures in high detail. The great advantages over mapping with UAVs (drones) is the resolution (<1mm to >1cm), the independence from weather and energy source, and the low cost.

Atomistic insight into the catalytic mechanism of glycosyltransferases by combined quantum mechanics/molecular mechanics (QM/MM) methods.

PubMed

Tvaroška, Igor

2015-02-11

Glycosyltransferases catalyze the formation of glycosidic bonds by assisting the transfer of a sugar residue from donors to specific acceptor molecules. Although structural and kinetic data have provided insight into mechanistic strategies employed by these enzymes, molecular modeling studies are essential for the understanding of glycosyltransferase catalyzed reactions at the atomistic level. For such modeling, combined quantum mechanics/molecular mechanics (QM/MM) methods have emerged as crucial. These methods allow the modeling of enzymatic reactions by using quantum mechanical methods for the calculation of the electronic structure of the active site models and treating the remaining enzyme environment by faster molecular mechanics methods. Herein, the application of QM/MM methods to glycosyltransferase catalyzed reactions is reviewed, and the insight from modeling of glycosyl transfer into the mechanisms and transition states structures of both inverting and retaining glycosyltransferases are discussed. Copyright © 2014 Elsevier Ltd. All rights reserved.

46 CFR 54.30-10 - Method of performing mechanical stress relief.

Code of Federal Regulations, 2011 CFR

2011-10-01

... PRESSURE VESSELS Mechanical Stress Relief § 54.30-10 Method of performing mechanical stress relief. (a) The mechanical stress relief shall be carried out in accordance with the following stipulations using water as... 46 Shipping 2 2011-10-01 2011-10-01 false Method of performing mechanical stress relief. 54.30-10...

46 CFR 54.30-10 - Method of performing mechanical stress relief.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 46 Shipping 2 2010-10-01 2010-10-01 false Method of performing mechanical stress relief. 54.30-10... PRESSURE VESSELS Mechanical Stress Relief § 54.30-10 Method of performing mechanical stress relief. (a) The mechanical stress relief shall be carried out in accordance with the following stipulations using water as...

46 CFR 54.30-10 - Method of performing mechanical stress relief.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 46 Shipping 2 2014-10-01 2014-10-01 false Method of performing mechanical stress relief. 54.30-10... PRESSURE VESSELS Mechanical Stress Relief § 54.30-10 Method of performing mechanical stress relief. (a) The mechanical stress relief shall be carried out in accordance with the following stipulations using water as...

46 CFR 54.30-10 - Method of performing mechanical stress relief.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 46 Shipping 2 2013-10-01 2013-10-01 false Method of performing mechanical stress relief. 54.30-10... PRESSURE VESSELS Mechanical Stress Relief § 54.30-10 Method of performing mechanical stress relief. (a) The mechanical stress relief shall be carried out in accordance with the following stipulations using water as...

46 CFR 54.30-10 - Method of performing mechanical stress relief.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 46 Shipping 2 2012-10-01 2012-10-01 false Method of performing mechanical stress relief. 54.30-10... PRESSURE VESSELS Mechanical Stress Relief § 54.30-10 Method of performing mechanical stress relief. (a) The mechanical stress relief shall be carried out in accordance with the following stipulations using water as...

Automated Simplification of Full Chemical Mechanisms

NASA Technical Reports Server (NTRS)

Norris, A. T.

1997-01-01

A code has been developed to automatically simplify full chemical mechanisms. The method employed is based on the Intrinsic Low Dimensional Manifold (ILDM) method of Maas and Pope. The ILDM method is a dynamical systems approach to the simplification of large chemical kinetic mechanisms. By identifying low-dimensional attracting manifolds, the method allows complex full mechanisms to be parameterized by just a few variables; in effect, generating reduced chemical mechanisms by an automatic procedure. These resulting mechanisms however, still retain all the species used in the full mechanism. Full and skeletal mechanisms for various fuels are simplified to a two dimensional manifold, and the resulting mechanisms are found to compare well with the full mechanisms, and show significant improvement over global one step mechanisms, such as those by Westbrook and Dryer. In addition, by using an ILDM reaction mechanism in a CID code, a considerable improvement in turn-around time can be achieved.

Prognostic significance of the initial cerebro-spinal fluid (CSF) involvement of children with acute lymphoblastic leukaemia (ALL) treated without cranial irradiation: results of European Organization for Research and Treatment of Cancer (EORTC) Children Leukemia Group study 58881.

PubMed

Sirvent, Nicolas; Suciu, Stefan; Rialland, Xavier; Millot, Frédéric; Benoit, Yves; Plantaz, Dominique; Ferster, Alice; Robert, Alain; Lutz, Patrick; Nelken, Brigitte; Plouvier, Emmanuel; Norton, Lucilia; Bertrand, Yves; Otten, Jacques

2011-01-01

To evaluate the prognostic significance of the initial cerebro-spinal fluid (CSF) involvement of children with ALL enrolled from 1989 to 1996 in the EORTC 58881 trial. Patients (2025) were categorised according to initial central nervous system (CNS) status: CNS-1 (CNS negative, n=1866), CNS-2 (<5 leucocytes/mm(3), CSF with blasts, n=50), CNS-3 (CNS positive, n=49), TLP+ (TLP with blasts, n=60). CNS-directed therapy consisted in intravenous (i.v.) methotrexate (5 g/sqm) in 4-10 courses, and intrathecal methotrexate injections (10-20), according to CNS status. Cranial irradiation was omitted in all patients. In the CNS1, TLP+, CNS2 and CNS3 group the 8-year EFS rate (SE%) was 69.7% (1.1%), 68.8% (6.2%), 71.3% (6.5%) and 68.3% (6.2%), respectively. The 8-year incidence of isolated CNS relapse (SE%) was 3.4% (0.4%), 1.7% (1.7%), 6.1% (3.5%) and 9.4% (4.5%), respectively, whereas the 8-year isolated or combined CNS relapse incidence was 7.6% (0.6%), 3.5% (2.4%), 10.2% (4.4%) and 11.7% (5.0%), respectively. Patients with CSF blasts had a higher rate of initial bad risk features. Multivariate analysis indicated that presence of blasts in the CSF had no prognostic value: (i) for EFS and OS; (ii) for isolated and isolated or combined CNS relapse; WBC count<25 × 10(9)/L and Medac E-coli asparaginase treatment were each related to a lower CNS relapse risk. The presence of initial CNS involvement has no prognostic significance in EORTC 58881. Intensification of CNS-directed chemotherapy, without CNS radiation, is an effective treatment of initial meningeal leukaemic involvement. Copyright © 2010 Elsevier Ltd. All rights reserved.

Light Pollution Around Tucson, AZ And Its Effect On The Spatial Distribution Of Lesser Long-nosed Bats

NASA Astrophysics Data System (ADS)

Fersch, Alisa; Walker, C.

2012-01-01

Light pollution is a well-known problem for astronomers. It is also gaining attention as an ecological issue. The federally endangered Lesser Long-Nosed Bat (Leptonycteris cursoae) resides for part of the year near Tucson, Arizona. It is possible that this species tends to avoid light. Excess artificial light would therefore interfere with the bats’ flight patterns and foraging habits. In order to test this hypothesis, we quantified night sky brightness with data from the citizen-science campaign GLOBE at Night. Using direct measurements taken with a Sky Quality Meter (SQM), we created a contour map of the artificial night sky brightness around Tucson. When this map is compared to the approximate flight paths of the lesser long-nosed bat, we can see that the bats do appear to be avoiding the brightest area of Tucson. We also used logistic regression to analyze what combination of ecological variables (ecoregion, vegetation cover, landform and light) best describes the observed spatial distribution of lesser long-nosed bats. Of the models that were tested, light alone was not a good predictor of the bat presence or absence. However, light in addition to vegetation and ecoregion was the best model. This information can be useful for making decisions about lighting codes in areas of the city that the bats tend to traverse. The contour map of light pollution in Tucson will be useful for both future astronomy and ecology studies and can also be used for public outreach about light pollution. Fersch was supported by the NOAO/KPNO Research Experiences for Undergraduates (REU) Program which is funded by the National Science Foundation Research Experiences for Undergraduates Program and the Department of Defense ASSURE program through Scientific Program Order No. 13 (AST-0754223) of the Cooperative Agreement No. AST-0132798 between the Association of Universities for Research in Astronomy (AURA) and the NSF.

Bridge pier foundation evaluation using cross-hole seismic tomographic imaging

NASA Astrophysics Data System (ADS)

Butchibabu, B.; Sandeep, N.; Sivaram, Y. V.; Jha, P. C.; Khan, P. K.

2017-09-01

An ambitious project connecting Jammu and Srinagar through a railway link in tectonically active and geologically complex Himalayan Mountain terrain is under progress. Under this project, the world's highest (359 m) railway arch-bridge is under construction across the River Chenab in the northern territory of India. This mega engineering structure has a two-fold ribbed arch design, comprising of steel girders. During the excavation for one of the concrete pillars on the right abutment, wide open joints and weak/shear zones were noticed. The width of these joints varies from 30 to 50 cm, trending along N170° with a dip of 65°. The foundation area of this pillar is 13 m × 24 m and on the cut slopes of the right bank of Chenab River. These exposed joints and weak zones were treated with consolidation grouting to strengthen the foundation area. To delineate the extent of these joints and weak zones below the foundation level, seismic tomography was carried out in five boreholes drilled for this purpose to cover the 300 sq-m area. The results of cross-hole seismic tomography reveals the presence of three low velocity (≤ 2600 m/s) anomalous zones below the foundation area. This also ascertained the efficacy of grouting in consolidating the joints and weak zones. Later, rock-mass quality (Q) was determined based on the relationship between the P-wave velocity and the Q-value (Barton, 2002) to infer the support system for the slope stabilization below the foundation. 3-D visualization of the seismic velocity demarcates the extent of weak or untreated zones. This methodology facilitates to update the design parameters according to Q-values during the construction stage and estimate the required level of reinforcement and support system. Similar methodology can be applicable in other areas under same site conditions.

[Research progress on mechanical performance evaluation of artificial intervertebral disc].

PubMed

Li, Rui; Wang, Song; Liao, Zhenhua; Liu, Weiqiang

2018-03-01

The mechanical properties of artificial intervertebral disc (AID) are related to long-term reliability of prosthesis. There are three testing methods involved in the mechanical performance evaluation of AID based on different tools: the testing method using mechanical simulator, in vitro specimen testing method and finite element analysis method. In this study, the testing standard, testing equipment and materials of AID were firstly introduced. Then, the present status of AID static mechanical properties test (static axial compression, static axial compression-shear), dynamic mechanical properties test (dynamic axial compression, dynamic axial compression-shear), creep and stress relaxation test, device pushout test, core pushout test, subsidence test, etc. were focused on. The experimental techniques using in vitro specimen testing method and testing results of available artificial discs were summarized. The experimental methods and research status of finite element analysis were also summarized. Finally, the research trends of AID mechanical performance evaluation were forecasted. The simulator, load, dynamic cycle, motion mode, specimen and test standard would be important research fields in the future.

Thermodynamic integration from classical to quantum mechanics.

PubMed

Habershon, Scott; Manolopoulos, David E

2011-12-14

We present a new method for calculating quantum mechanical corrections to classical free energies, based on thermodynamic integration from classical to quantum mechanics. In contrast to previous methods, our method is numerically stable even in the presence of strong quantum delocalization. We first illustrate the method and its relationship to a well-established method with an analysis of a one-dimensional harmonic oscillator. We then show that our method can be used to calculate the quantum mechanical contributions to the free energies of ice and water for a flexible water model, a problem for which the established method is unstable. © 2011 American Institute of Physics

A randomised controlled comparison of injection, thermal, and mechanical endoscopic methods of haemostasis on mesenteric vessels.

PubMed

Hepworth, C C; Kadirkamanathan, S S; Gong, F; Swain, C P

1998-04-01

A randomised controlled comparison of haemostatic efficacy of mechanical, injection, and thermal methods of haemostasis was undertaken using canine mesenteric vessels to test the hypothesis that mechanical methods of haemostasis are more effective in controlling haemorrhage than injection or thermal methods. The diameter of arteries in human bleeding ulcers measures up to 3.45 mm; mesenteric vessels up to 5 mm were therefore studied. Mesenteric vessels were randomised to treatment with injection sclerotherapy (adrenaline and ethanolamine), bipolar diathermy, or mechanical methods (band, clips, sewing machine, endoloops). The vessels were severed and haemostasis recorded. Injection sclerotherapy and clips failed to stop bleeding from vessels of 1 mm (n = 20) and 2 mm (n = 20). Bipolar diathermy was effective on 8/10 vessels of 2 mm but failed on 3 mm vessels (n = 5). Unstretched elastic bands succeeded on 13/15 vessels of 2 mm but on only 3/10 vessels of 3 mm. The sewing machine achieved haemostasis on 8/10 vessels of 4 mm but failed on 5 mm vessels (n = 5); endoloops were effective on all 5 mm vessels (n = 5). Only mechanical methods were effective on vessels greater than 2 mm in diameter. Some mechanical methods (banding and clips) were less effective than expected and need modification. Thermal and (effective) mechanical methods were significantly (p < 0.01) more effective than injection sclerotherapy. The most effective mechanical methods were significantly more effective (p < 0.01) than thermal or injection on vessels greater than 2 mm.

New classification methods on singularity of mechanism

NASA Astrophysics Data System (ADS)

Luo, Jianguo; Han, Jianyou

2010-07-01

Based on the analysis of base and methods of singularity of mechanism, four methods obtained according to the factors of moving states of mechanism and cause of singularity and property of linear complex of singularity and methods in studying singularity, these bases and methods can't reflect the direct property and systematic property and controllable property of the structure of mechanism in macro, thus can't play an excellent role in guiding to evade the configuration before the appearance of singularity. In view of the shortcomings of forementioned four bases and methods, six new methods combined with the structure and exterior phenomena and motion control of mechanism directly and closely, classfication carried out based on the factors of moving base and joint component and executor and branch and acutating source and input parameters, these factors display the systemic property in macro, excellent guiding performance can be expected in singularity evasion and machine design and machine control based on these new bases and methods.

3D Molding of Veneers by Mechanical and Pneumatic Methods

PubMed Central

Gaff, Milan; Gašparík, Miroslav

2017-01-01

This paper deals with the influence of selected methods (mechanical and pneumatic) as well as various factors (wood species, moisture content, veneer shape, punch diameter, laminating foil thickness, holding method, plasticizing) on 3D molding of veneers. 3D molding was evaluated on the basis of maximum deflection of birch and beech veneers. Cracks and warping edges were also evaluated in selected groups of mechanical molding. Mechanical methods tested veneers with various treatments (steaming, water and ammonia plasticizing and lamination). The pneumatic method was based on veneer shaping using air pressure. The results indicate that birch veneers are more suitable for 3D molding. The differences between the mechanical and pneumatic methods were not considerable. The most suitable method for mechanical 3D molding was the veneer lamination by polyethylene foils with thicknesses of 80 and 125 μm, inasmuch as these achieved better results than veneer plasticized by steam. The occurrence of cracks was more frequent in beech veneers, whereas, edge warping occurred at similar rates for both wood species and depends rather on holding method during 3D molding. Use of the ammonia solution is more suitable and there occurs no marked increase in moisture as happens when soaking in water. PMID:28772684

Nondestructive mechanical characterization of developing biological tissues using inflation testing.

PubMed

Oomen, P J A; van Kelle, M A J; Oomens, C W J; Bouten, C V C; Loerakker, S

2017-10-01

One of the hallmarks of biological soft tissues is their capacity to grow and remodel in response to changes in their environment. Although it is well-accepted that these processes occur at least partly to maintain a mechanical homeostasis, it remains unclear which mechanical constituent(s) determine(s) mechanical homeostasis. In the current study a nondestructive mechanical test and a two-step inverse analysis method were developed and validated to nondestructively estimate the mechanical properties of biological tissue during tissue culture. Nondestructive mechanical testing was achieved by performing an inflation test on tissues that were cultured inside a bioreactor, while the tissue displacement and thickness were nondestructively measured using ultrasound. The material parameters were estimated by an inverse finite element scheme, which was preceded by an analytical estimation step to rapidly obtain an initial estimate that already approximated the final solution. The efficiency and accuracy of the two-step inverse method was demonstrated on virtual experiments of several material types with known parameters. PDMS samples were used to demonstrate the method's feasibility, where it was shown that the proposed method yielded similar results to tensile testing. Finally, the method was applied to estimate the material properties of tissue-engineered constructs. Via this method, the evolution of mechanical properties during tissue growth and remodeling can now be monitored in a well-controlled system. The outcomes can be used to determine various mechanical constituents and to assess their contribution to mechanical homeostasis. Copyright © 2017 Elsevier Ltd. All rights reserved.

Computational performance of Free Mesh Method applied to continuum mechanics problems

PubMed Central

YAGAWA, Genki

2011-01-01

The free mesh method (FMM) is a kind of the meshless methods intended for particle-like finite element analysis of problems that are difficult to handle using global mesh generation, or a node-based finite element method that employs a local mesh generation technique and a node-by-node algorithm. The aim of the present paper is to review some unique numerical solutions of fluid and solid mechanics by employing FMM as well as the Enriched Free Mesh Method (EFMM), which is a new version of FMM, including compressible flow and sounding mechanism in air-reed instruments as applications to fluid mechanics, and automatic remeshing for slow crack growth, dynamic behavior of solid as well as large-scale Eigen-frequency of engine block as applications to solid mechanics. PMID:21558753

Experimental methods for identifying failure mechanisms

NASA Technical Reports Server (NTRS)

Daniel, I. M.

1983-01-01

Experimental methods for identifying failure mechanisms in fibrous composites are studied. Methods to identify failure in composite materials includes interferometry, holography, fractography and ultrasonics.

Mechanical modeling for magnetorheological elastomer isolators based on constitutive equations and electromagnetic analysis

NASA Astrophysics Data System (ADS)

Wang, Qi; Dong, Xufeng; Li, Luyu; Ou, Jinping

2018-06-01

As constitutive models are too complicated and existing mechanical models lack universality, these models are beyond satisfaction for magnetorheological elastomer (MRE) devices. In this article, a novel universal method is proposed to build concise mechanical models. Constitutive model and electromagnetic analysis were applied in this method to ensure universality, while a series of derivations and simplifications were carried out to obtain a concise formulation. To illustrate the proposed modeling method, a conical MRE isolator was introduced. Its basic mechanical equations were built based on equilibrium, deformation compatibility, constitutive equations and electromagnetic analysis. An iteration model and a highly efficient differential equation editor based model were then derived to solve the basic mechanical equations. The final simplified mechanical equations were obtained by re-fitting the simulations with a novel optimal algorithm. In the end, verification test of the isolator has proved the accuracy of the derived mechanical model and the modeling method.

Comparison between a clinical diagnosis method and the surveillance technique of the Center for Disease Control and Prevention for identification of mechanical ventilator-associated pneumonia.

PubMed

Waltrick, Renata; Possamai, Dimitri Sauter; de Aguiar, Fernanda Perito; Dadam, Micheli; de Souza Filho, Valmir João; Ramos, Lucas Rocker; Laurett, Renata da Silva; Fujiwara, Kênia; Caldeira Filho, Milton; Koenig, Álvaro; Westphal, Glauco Adrieno

2015-01-01

>To evaluate the agreement between a new epidemiological surveillance method of the Center for Disease Control and Prevention and the clinical pulmonary infection score for mechanical ventilator-associated pneumonia detection. This was a prospective cohort study that evaluated patients in the intensive care units of two hospitals who were intubated for more than 48 hours between August 2013 and June 2014. Patients were evaluated daily by physical therapist using the clinical pulmonary infection score. A nurse independently applied the new surveillance method proposed by the Center for Disease Control and Prevention. The diagnostic agreement between the methods was evaluated. A clinical pulmonary infection score of ≥ 7 indicated a clinical diagnosis of mechanical ventilator-associated pneumonia, and the association of a clinical pulmonary infection score ≥ 7 with an isolated semiquantitative culture consisting of ≥ 104 colony-forming units indicated a definitive diagnosis. Of the 801 patients admitted to the intensive care units, 198 required mechanical ventilation. Of these, 168 were intubated for more than 48 hours. A total of 18 (10.7%) cases of mechanical ventilation-associated infectious conditions were identified, 14 (8.3%) of which exhibited possible or probable mechanical ventilator-associated pneumonia, which represented 35% (14/38) of mechanical ventilator-associated pneumonia cases. The Center for Disease Control and Prevention method identified cases of mechanical ventilator-associated pneumonia with a sensitivity of 0.37, specificity of 1.0, positive predictive value of 1.0, and negative predictive value of 0.84. The differences resulted in discrepancies in the mechanical ventilator-associated pneumonia incidence density (CDC, 5.2/1000 days of mechanical ventilation; clinical pulmonary infection score ≥ 7, 13.1/1000 days of mechanical ventilation). The Center for Disease Control and Prevention method failed to detect mechanical ventilator-associated pneumonia cases and may not be satisfactory as a surveillance method.

Control mechanism of double-rotator-structure ternary optical computer

NASA Astrophysics Data System (ADS)

Kai, SONG; Liping, YAN

2017-03-01

Double-rotator-structure ternary optical processor (DRSTOP) has two characteristics, namely, giant data-bits parallel computing and reconfigurable processor, which can handle thousands of data bits in parallel, and can run much faster than computers and other optical computer systems so far. In order to put DRSTOP into practical application, this paper established a series of methods, namely, task classification method, data-bits allocation method, control information generation method, control information formatting and sending method, and decoded results obtaining method and so on. These methods form the control mechanism of DRSTOP. This control mechanism makes DRSTOP become an automated computing platform. Compared with the traditional calculation tools, DRSTOP computing platform can ease the contradiction between high energy consumption and big data computing due to greatly reducing the cost of communications and I/O. Finally, the paper designed a set of experiments for DRSTOP control mechanism to verify its feasibility and correctness. Experimental results showed that the control mechanism is correct, feasible and efficient.

A randomised controlled comparison of injection, thermal, and mechanical endoscopic methods of haemostasis on mesenteric vessels

PubMed Central

Hepworth, C; Kadirkamanathan, S; Gong, F; Swain, C

1998-01-01

Background and aims—A randomised controlled comparison of haemostatic efficacy of mechanical, injection, and thermal methods of haemostasis was undertaken using canine mesenteric vessels to test the hypothesis that mechanical methods of haemostasis are more effective in controlling haemorrhage than injection or thermal methods. The diameter of arteries in human bleeding ulcers measures up to 3.45 mm; mesenteric vessels up to 5 mm were therefore studied. 
Methods—Mesenteric vessels were randomised to treatment with injection sclerotherapy (adrenaline and ethanolamine), bipolar diathermy, or mechanical methods (band, clips, sewing machine, endoloops). The vessels were severed and haemostasis recorded. 
Results—Injection sclerotherapy and clips failed to stop bleeding from vessels of 1 mm (n=20) and 2 mm (n=20). Bipolar diathermy was effective on 8/10 vessels of 2 mm but failed on 3 mm vessels (n=5). Unstretched elastic bands succeeded on 13/15 vessels of 2 mm but on only 3/10 vessels of 3 mm. The sewing machine achieved haemostasis on 8/10 vessels of 4 mm but failed on 5 mm vessels (n=5); endoloops were effective on all 5 mm vessels (n=5). 
Conclusions—Only mechanical methods were effective on vessels greater than 2 mm in diameter. Some mechanical methods (banding and clips) were less effective than expected and need modification. Thermal and (effective) mechanical methods were significantly (p<0.01) more effective than injection sclerotherapy. The most effective mechanical methods were significantly more effective (p<0.01) than thermal or injection on vessels greater than 2mm. 

 Keywords: endoscopic haemostasis; mesenteric vessels PMID:9616305

Effect of chemical and mechanical weed control on cassava yield, soil quality and erosion under cassava cropping system

NASA Astrophysics Data System (ADS)

Islami, Titiek; Wisnubroto, Erwin; Utomo, Wani

2016-04-01

Three years field experiments were conducted to study the effect of chemical and mechanical weed control on soil quality and erosion under cassava cropping system. The experiment were conducted at University Brawijaya field experimental station, Jatikerto, Malang, Indonesia. The experiments were carried out from 2011 - 2014. The treatments consist of three cropping system (cassava mono culture; cassava + maize intercropping and cassava + peanut intercropping), and two weed control method (chemical and mechanical methods). The experimental result showed that the yield of cassava first year and second year did not influenced by weed control method and cropping system. However, the third year yield of cassava was influence by weed control method and cropping system. The cassava yield planted in cassava + maize intercropping system with chemical weed control methods was only 24 t/ha, which lower compared to other treatments, even with that of the same cropping system used mechanical weed control. The highest cassava yield in third year was obtained by cassava + peanuts cropping system with mechanical weed control method. After three years experiment, the soil of cassava monoculture system with chemical weed control method possessed the lowest soil organic matter, and soil aggregate stability. During three years of cropping soil erosion in chemical weed control method, especially on cassava monoculture, was higher compared to mechanical weed control method. The soil loss from chemical control method were 40 t/ha, 44 t/ha and 54 t/ha for the first, second and third year crop. The soil loss from mechanical weed control method for the same years was: 36 t/ha, 36 t/ha and 38 t/ha. Key words: herbicide, intercropping, soil organic matter, aggregate stability.

High power laser-mechanical drilling bit and methods of use

DOEpatents

Grubb, Daryl L.; Kolachalam, Sharath K.; Faircloth, Brian O.; Rinzler, Charles C.; Allen, Erik C.; Underwood, Lance D.; Zediker, Mark S.

2017-02-07

An apparatus with a high power laser-mechanical bit for use with a laser drilling system and a method for advancing a borehole. The laser-mechanical bit has a beam path and mechanical removal devices that provide for the removal of laser-affected rock to advance a borehole.

Deformation effect simulation and optimization for double front axle steering mechanism

NASA Astrophysics Data System (ADS)

Wu, Jungang; Zhang, Siqin; Yang, Qinglong

2013-03-01

This paper research on tire wear problem of heavy vehicles with Double Front Axle Steering Mechanism from the flexible effect of Steering Mechanism, and proposes a structural optimization method which use both traditional static structural theory and dynamic structure theory - Equivalent Static Load (ESL) method to optimize key parts. The good simulated and test results show this method has high engineering practice and reference value for tire wear problem of Double Front Axle Steering Mechanism design.

Solution-adaptive finite element method in computational fracture mechanics

NASA Technical Reports Server (NTRS)

Min, J. B.; Bass, J. M.; Spradley, L. W.

1993-01-01

Some recent results obtained using solution-adaptive finite element method in linear elastic two-dimensional fracture mechanics problems are presented. The focus is on the basic issue of adaptive finite element method for validating the applications of new methodology to fracture mechanics problems by computing demonstration problems and comparing the stress intensity factors to analytical results.

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

PubMed

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.

Analysing seismic-source mechanisms by linear-programming methods.

USGS Publications Warehouse

Julian, B.R.

1986-01-01

Linear-programming methods are powerful and efficient tools for objectively analysing seismic focal mechanisms and are applicable to a wide range of problems, including tsunami warning and nuclear explosion identification. The source mechanism is represented as a point in the 6-D space of moment-tensor components. The present method can easily be extended to fit observed seismic-wave amplitudes (either signed or absolute) subject to polarity constraints, and to assess the range of mechanisms consistent with a set of measured amplitudes. -from Author

Probing cellular mechanics with Acoustic Force Spectroscopy.

PubMed

Sorkin, Raya; Bergamaschi, Giulia; Kamsma, Douwe; Brand, Guy; Dekel, Elya; Ofir-Birin, Yifat; Rudik, Ariel; Gironella, Marta; Ritort, Felix; Regev-Rudzki, Neta; Roos, Wouter; Wuite, Gijs J L

2018-06-21

A large number of studies demonstrate that cell mechanics and pathology are intimately linked. In particular, Red Blood Cell (RBC) deformability is key to their function, and is dramatically altered in the time course of diseases such as anemia and malaria. Due to the physiological importance of cell mechanics, many methods for cell mechanical probing have been developed. While single cell methods provide very valuable information, they are often technically challenging and lack high data throughput needed to distinguish differences in heterogeneous populations, while fluid flow high throughput methods miss the accuracy to detect subtle differences. Here, we present a new method for multiplexed single-cell mechanical probing using Acoustic Force Spectroscopy (AFS). We demonstrate that mechanical differences induced by chemical treatments of known effect can be measured and quantified. Furthermore, we explore the effect of extracellular-vesicles (EVs) uptake on RBC mechanics and demonstrate that EVs uptake increases RBC deformability. Our findings demonstrate the ability of AFS to manipulate cells with high stability and precision, and pave the way to further new insights into cellular mechanics and mechanobiology in health and disease, as well as potential biomedical applications.

Identifying biologically relevant putative mechanisms in a given phenotype comparison

PubMed Central

Hanoudi, Samer; Donato, Michele; Draghici, Sorin

2017-01-01

A major challenge in life science research is understanding the mechanism involved in a given phenotype. The ability to identify the correct mechanisms is needed in order to understand fundamental and very important phenomena such as mechanisms of disease, immune systems responses to various challenges, and mechanisms of drug action. The current data analysis methods focus on the identification of the differentially expressed (DE) genes using their fold change and/or p-values. Major shortcomings of this approach are that: i) it does not consider the interactions between genes; ii) its results are sensitive to the selection of the threshold(s) used, and iii) the set of genes produced by this approach is not always conducive to formulating mechanistic hypotheses. Here we present a method that can construct networks of genes that can be considered putative mechanisms. The putative mechanisms constructed by this approach are not limited to the set of DE genes, but also considers all known and relevant gene-gene interactions. We analyzed three real datasets for which both the causes of the phenotype, as well as the true mechanisms were known. We show that the method identified the correct mechanisms when applied on microarray datasets from mouse. We compared the results of our method with the results of the classical approach, showing that our method produces more meaningful biological insights. PMID:28486531

Method for predicting dry mechanical properties from wet wood and standing trees

DOEpatents

Meglen, Robert R.; Kelley, Stephen S.

2003-08-12

A method for determining the dry mechanical strength for a green wood comprising: illuminating a surface of the wood to be determined with light between 350-2,500 nm, the wood having a green moisture content; analyzing the surface using a spectrometric method, the method generating a first spectral data, and using a multivariate analysis to predict the dry mechanical strength of green wood when dry by comparing the first spectral data with a calibration model, the calibration model comprising a second spectrometric method of spectral data obtained from a reference wood having a green moisture content, the second spectral data correlated with a known mechanical strength analytical result obtained from a reference wood when dried and having a dry moisture content.

Focal mechanism determination for induced seismicity using the neighbourhood algorithm

NASA Astrophysics Data System (ADS)

Tan, Yuyang; Zhang, Haijiang; Li, Junlun; Yin, Chen; Wu, Furong

2018-06-01

Induced seismicity is widely detected during hydraulic fracture stimulation. To better understand the fracturing process, a thorough knowledge of the source mechanism is required. In this study, we develop a new method to determine the focal mechanism for induced seismicity. Three misfit functions are used in our method to measure the differences between observed and modeled data from different aspects, including the waveform, P wave polarity and S/P amplitude ratio. We minimize these misfit functions simultaneously using the neighbourhood algorithm. Through synthetic data tests, we show the ability of our method to yield reliable focal mechanism solutions and study the effect of velocity inaccuracy and location error on the solutions. To mitigate the impact of the uncertainties, we develop a joint inversion method to find the optimal source depth and focal mechanism simultaneously. Using the proposed method, we determine the focal mechanisms of 40 stimulation induced seismic events in an oil/gas field in Oman. By investigating the results, we find that the reactivation of pre-existing faults is the main cause of the induced seismicity in the monitored area. Other observations obtained from the focal mechanism solutions are also consistent with earlier studies in the same area.

Ultrasonic Method for Deployment Mechanism Bolt Element Preload Verification

NASA Technical Reports Server (NTRS)

Johnson, Eric C.; Kim, Yong M.; Morris, Fred A.; Mitchell, Joel; Pan, Robert B.

2014-01-01

Deployment mechanisms play a pivotal role in mission success. These mechanisms often incorporate bolt elements for which a preload within a specified range is essential for proper operation. A common practice is to torque these bolt elements to a specified value during installation. The resulting preload, however, can vary significantly with applied torque for a number of reasons. The goal of this effort was to investigate ultrasonic methods as an alternative for bolt preload verification in such deployment mechanisms. A family of non-explosive release mechanisms widely used by satellite manufacturers was chosen for the work. A willing contractor permitted measurements on a sampling of bolt elements for these release mechanisms that were installed by a technician following a standard practice. A variation of approximately 50% (+/- 25%) in the resultant preloads was observed. An alternative ultrasonic method to set the preloads was then developed and calibration data was accumulated. The method was demonstrated on bolt elements installed in a fixture instrumented with a calibrated load cell and designed to mimic production practice. The ultrasonic method yielded results within +/- 3% of the load cell reading. The contractor has since adopted the alternative method for its future production. Introduction

Performance evaluation of the machine learning algorithms used in inference mechanism of a medical decision support system.

PubMed

Bal, Mert; Amasyali, M Fatih; Sever, Hayri; Kose, Guven; Demirhan, Ayse

2014-01-01

The importance of the decision support systems is increasingly supporting the decision making process in cases of uncertainty and the lack of information and they are widely used in various fields like engineering, finance, medicine, and so forth, Medical decision support systems help the healthcare personnel to select optimal method during the treatment of the patients. Decision support systems are intelligent software systems that support decision makers on their decisions. The design of decision support systems consists of four main subjects called inference mechanism, knowledge-base, explanation module, and active memory. Inference mechanism constitutes the basis of decision support systems. There are various methods that can be used in these mechanisms approaches. Some of these methods are decision trees, artificial neural networks, statistical methods, rule-based methods, and so forth. In decision support systems, those methods can be used separately or a hybrid system, and also combination of those methods. In this study, synthetic data with 10, 100, 1000, and 2000 records have been produced to reflect the probabilities on the ALARM network. The accuracy of 11 machine learning methods for the inference mechanism of medical decision support system is compared on various data sets.

Mobility and Position Error Analysis of a Complex Planar Mechanism with Redundant Constraints

NASA Astrophysics Data System (ADS)

Sun, Qipeng; Li, Gangyan

2018-03-01

Nowadays mechanisms with redundant constraints have been created and attracted much attention for their merits. The mechanism of the redundant constraints in a mechanical system is analyzed in this paper. A analysis method of Planar Linkage with a repetitive structure is proposed to get the number and type of constraints. According to the difference of applications and constraint characteristics, the redundant constraints are divided into the theoretical planar redundant constraints and the space-planar redundant constraints. And the calculation formula for the number of redundant constraints and type of judging method are carried out. And a complex mechanism with redundant constraints is analyzed of the influence about redundant constraints on mechanical performance. With the combination of theoretical derivation and simulation research, a mechanism analysis method is put forward about the position error of complex mechanism with redundant constraints. It points out the direction on how to eliminate or reduce the influence of redundant constraints.

A review of numerical techniques approaching microstructures of crystalline rocks

NASA Astrophysics Data System (ADS)

Zhang, Yahui; Wong, Louis Ngai Yuen

2018-06-01

The macro-mechanical behavior of crystalline rocks including strength, deformability and failure pattern are dominantly influenced by their grain-scale structures. Numerical technique is commonly used to assist understanding the complicated mechanisms from a microscopic perspective. Each numerical method has its respective strengths and limitations. This review paper elucidates how numerical techniques take geometrical aspects of the grain into consideration. Four categories of numerical methods are examined: particle-based methods, block-based methods, grain-based methods, and node-based methods. Focusing on the grain-scale characters, specific relevant issues including increasing complexity of micro-structure, deformation and breakage of model elements, fracturing and fragmentation process are described in more detail. Therefore, the intrinsic capabilities and limitations of different numerical approaches in terms of accounting for the micro-mechanics of crystalline rocks and their phenomenal mechanical behavior are explicitly presented.

A Hierarchical Model Predictive Tracking Control for Independent Four-Wheel Driving/Steering Vehicles with Coaxial Steering Mechanism

NASA Astrophysics Data System (ADS)

Itoh, Masato; Hagimori, Yuki; Nonaka, Kenichiro; Sekiguchi, Kazuma

2016-09-01

In this study, we apply a hierarchical model predictive control to omni-directional mobile vehicle, and improve the tracking performance. We deal with an independent four-wheel driving/steering vehicle (IFWDS) equipped with four coaxial steering mechanisms (CSM). The coaxial steering mechanism is a special one composed of two steering joints on the same axis. In our previous study with respect to IFWDS with ideal steering, we proposed a model predictive tracking control. However, this method did not consider constraints of the coaxial steering mechanism which causes delay of steering. We also proposed a model predictive steering control considering constraints of this mechanism. In this study, we propose a hierarchical system combining above two control methods for IFWDS. An upper controller, which deals with vehicle kinematics, runs a model predictive tracking control, and a lower controller, which considers constraints of coaxial steering mechanism, runs a model predictive steering control which tracks the predicted steering angle optimized an upper controller. We verify the superiority of this method by comparing this method with the previous method.

A method for generating reduced-order combustion mechanisms that satisfy the differential entropy inequality

NASA Astrophysics Data System (ADS)

Ream, Allen E.; Slattery, John C.; Cizmas, Paul G. A.

2018-04-01

This paper presents a new method for determining the Arrhenius parameters of a reduced chemical mechanism such that it satisfies the second law of thermodynamics. The strategy is to approximate the progress of each reaction in the reduced mechanism from the species production rates of a detailed mechanism by using a linear least squares method. A series of non-linear least squares curve fittings are then carried out to find the optimal Arrhenius parameters for each reaction. At this step, the molar rates of production are written such that they comply with a theorem that provides the sufficient conditions for satisfying the second law of thermodynamics. This methodology was used to modify the Arrhenius parameters for the Westbrook and Dryer two-step mechanism and the Peters and Williams three-step mechanism for methane combustion. Both optimized mechanisms showed good agreement with the detailed mechanism for species mole fractions and production rates of most major species. Both optimized mechanisms showed significant improvement over previous mechanisms in minor species production rate prediction. Both optimized mechanisms produced no violations of the second law of thermodynamics.

A review on recent contribution of meshfree methods to structure and fracture mechanics applications.

PubMed

Daxini, S D; Prajapati, J M

2014-01-01

Meshfree methods are viewed as next generation computational techniques. With evident limitations of conventional grid based methods, like FEM, in dealing with problems of fracture mechanics, large deformation, and simulation of manufacturing processes, meshfree methods have gained much attention by researchers. A number of meshfree methods have been proposed till now for analyzing complex problems in various fields of engineering. Present work attempts to review recent developments and some earlier applications of well-known meshfree methods like EFG and MLPG to various types of structure mechanics and fracture mechanics applications like bending, buckling, free vibration analysis, sensitivity analysis and topology optimization, single and mixed mode crack problems, fatigue crack growth, and dynamic crack analysis and some typical applications like vibration of cracked structures, thermoelastic crack problems, and failure transition in impact problems. Due to complex nature of meshfree shape functions and evaluation of integrals in domain, meshless methods are computationally expensive as compared to conventional mesh based methods. Some improved versions of original meshfree methods and other techniques suggested by researchers to improve computational efficiency of meshfree methods are also reviewed here.

Method of predicting mechanical properties of decayed wood

DOEpatents

Kelley, Stephen S.

2003-07-15

A method for determining the mechanical properties of decayed wood that has been exposed to wood decay microorganisms, comprising: a) illuminating a surface of decayed wood that has been exposed to wood decay microorganisms with wavelengths from visible and near infrared (VIS-NIR) spectra; b) analyzing the surface of the decayed wood using a spectrometric method, the method generating a first spectral data of wavelengths in VIS-NIR spectra region; and c) using a multivariate analysis to predict mechanical properties of decayed wood by comparing the first spectral data with a calibration model, the calibration model comprising a second spectrometric method of spectral data of wavelengths in VIS-NIR spectra obtained from a reference decay wood, the second spectral data being correlated with a known mechanical property analytical result obtained from the reference decayed wood.

Assessing learning outcomes in middle-division classical mechanics: The Colorado Classical Mechanics and Math Methods Instrument

NASA Astrophysics Data System (ADS)

Caballero, Marcos D.; Doughty, Leanne; Turnbull, Anna M.; Pepper, Rachel E.; Pollock, Steven J.

2017-06-01

Reliable and validated assessments of introductory physics have been instrumental in driving curricular and pedagogical reforms that lead to improved student learning. As part of an effort to systematically improve our sophomore-level classical mechanics and math methods course (CM 1) at CU Boulder, we have developed a tool to assess student learning of CM 1 concepts in the upper division. The Colorado Classical Mechanics and Math Methods Instrument (CCMI) builds on faculty consensus learning goals and systematic observations of student difficulties. The result is a 9-question open-ended post test that probes student learning in the first half of a two-semester classical mechanics and math methods sequence. In this paper, we describe the design and development of this instrument, its validation, and measurements made in classes at CU Boulder and elsewhere.

[Research progress of mechanism and prevention of peritendinous adhesions].

PubMed

Jiang, Shichao; Liu, Shen; Fan, Cunyi

2013-05-01

To review the research progress of mechanism and prevention of peritendinous adhesions. Methods Recent literature about peritendinous adhesions was reviewed, and the results from experiments about the mechanism and prevention of peritendinous adhesions were analyzed. The molecular mechanism of peritendinous adhesions is related to overexpressions of transforming growth factor beta 1, early growth response protein 1, matrix metallopeptidase 9, and so on. The present methods of prevention of peritendinous adhesions include drugs, barrier, optimizing rehabilitation, gene therapy, and so on. These methods have achieved good results in experiments, but the clinical applications have not been confirmed yet. It is necessary to pay more attention to the research of mechanism of peritendinous adhesions and methods of its prevention and subsequently to convert them into clinical applications, which is significant to the prevention of peritendinous adhesions in the future.

Leveraging Mechanism Simplicity and Strategic Averaging to Identify Signals from Highly Heterogeneous Spatial and Temporal Ozone Data

NASA Astrophysics Data System (ADS)

Brown-Steiner, B.; Selin, N. E.; Prinn, R. G.; Monier, E.; Garcia-Menendez, F.; Tilmes, S.; Emmons, L. K.; Lamarque, J. F.; Cameron-Smith, P. J.

2017-12-01

We summarize two methods to aid in the identification of ozone signals from underlying spatially and temporally heterogeneous data in order to help research communities avoid the sometimes burdensome computational costs of high-resolution high-complexity models. The first method utilizes simplified chemical mechanisms (a Reduced Hydrocarbon Mechanism and a Superfast Mechanism) alongside a more complex mechanism (MOZART-4) within CESM CAM-Chem to extend the number of simulated meteorological years (or add additional members to an ensemble) for a given modeling problem. The Reduced Hydrocarbon mechanism is twice as fast, and the Superfast mechanism is three times faster than the MOZART-4 mechanism. We show that simplified chemical mechanisms are largely capable of simulating surface ozone across the globe as well as the more complex chemical mechanisms, and where they are not capable, a simple standardized anomaly emulation approach can correct for their inadequacies. The second method uses strategic averaging over both temporal and spatial scales to filter out the highly heterogeneous noise that underlies ozone observations and simulations. This method allows for a selection of temporal and spatial averaging scales that match a particular signal strength (between 0.5 and 5 ppbv), and enables the identification of regions where an ozone signal can rise above the ozone noise over a given region and a given period of time. In conjunction, these two methods can be used to "scale down" chemical mechanism complexity and quantitatively determine spatial and temporal scales that could enable research communities to utilize simplified representations of atmospheric chemistry and thereby maximize their productivity and efficiency given computational constraints. While this framework is here applied to ozone data, it could also be applied to a broad range of geospatial data sets (observed or modeled) that have spatial and temporal coverage.

Some important considerations in the development of stress corrosion cracking test methods.

NASA Technical Reports Server (NTRS)

Wei, R. P.; Novak, S. R.; Williams, D. P.

1972-01-01

Discussion of some of the precaution needs the development of fracture-mechanics based test methods for studying stress corrosion cracking involves. Following a review of pertinent analytical fracture mechanics considerations and of basic test methods, the implications for test corrosion cracking studies of the time-to-failure determining kinetics of crack growth and life are examined. It is shown that the basic assumption of the linear-elastic fracture mechanics analyses must be clearly recognized and satisfied in experimentation and that the effects of incubation and nonsteady-state crack growth must also be properly taken into account in determining the crack growth kinetics, if valid data are to be obtained from fracture-mechanics based test methods.

Computing pKa Values with a Mixing Hamiltonian Quantum Mechanical/Molecular Mechanical Approach.

PubMed

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.

Respiratory mechanics by least squares fitting in mechanically ventilated patients: application on flow-limited COPD patients.

PubMed

Volta, Carlo A; Marangoni, Elisabetta; Alvisi, Valentina; Capuzzo, Maurizia; Ragazzi, Riccardo; Pavanelli, Lina; Alvisi, Raffaele

2002-01-01

Although computerized methods of analyzing respiratory system mechanics such as the least squares fitting method have been used in various patient populations, no conclusive data are available in patients with chronic obstructive pulmonary disease (COPD), probably because they may develop expiratory flow limitation (EFL). This suggests that respiratory mechanics be determined only during inspiration. Eight-bed multidisciplinary ICU of a teaching hospital. Eight non-flow-limited postvascular surgery patients and eight flow-limited COPD patients. Patients were sedated, paralyzed for diagnostic purposes, and ventilated in volume control ventilation with constant inspiratory flow rate. Data on resistance, compliance, and dynamic intrinsic positive end-expiratory pressure (PEEPi,dyn) obtained by applying the least squares fitting method during inspiration, expiration, and the overall breathing cycle were compared with those obtained by the traditional method (constant flow, end-inspiratory occlusion method). Our results indicate that (a) the presence of EFL markedly decreases the precision of resistance and compliance values measured by the LSF method, (b) the determination of respiratory variables during inspiration allows the calculation of respiratory mechanics in flow limited COPD patients, and (c) the LSF method is able to detect the presence of PEEPi,dyn if only inspiratory data are used.

Hybrid quantum and classical methods for computing kinetic isotope effects of chemical reactions in solutions and in enzymes.

PubMed

Gao, Jiali; Major, Dan T; Fan, Yao; Lin, Yen-Lin; Ma, Shuhua; Wong, Kin-Yiu

2008-01-01

A method for incorporating quantum mechanics into enzyme kinetics modeling is presented. Three aspects are emphasized: 1) combined quantum mechanical and molecular mechanical methods are used to represent the potential energy surface for modeling bond forming and breaking processes, 2) instantaneous normal mode analyses are used to incorporate quantum vibrational free energies to the classical potential of mean force, and 3) multidimensional tunneling methods are used to estimate quantum effects on the reaction coordinate motion. Centroid path integral simulations are described to make quantum corrections to the classical potential of mean force. In this method, the nuclear quantum vibrational and tunneling contributions are not separable. An integrated centroid path integral-free energy perturbation and umbrella sampling (PI-FEP/UM) method along with a bisection sampling procedure was summarized, which provides an accurate, easily convergent method for computing kinetic isotope effects for chemical reactions in solution and in enzymes. In the ensemble-averaged variational transition state theory with multidimensional tunneling (EA-VTST/MT), these three aspects of quantum mechanical effects can be individually treated, providing useful insights into the mechanism of enzymatic reactions. These methods are illustrated by applications to a model process in the gas phase, the decarboxylation reaction of N-methyl picolinate in water, and the proton abstraction and reprotonation process catalyzed by alanine racemase. These examples show that the incorporation of quantum mechanical effects is essential for enzyme kinetics simulations.

Psychological and Physiological Mechanisms by Which Discovery and Didactic Methods Work.

ERIC Educational Resources Information Center

Keegan, Mark

1995-01-01

Describes physiological, affective, and cognitive mechanisms by which didactic and discovery methods appear to work, as revealed by research literature. The optimal instructional method depends on the instructional objective, the educator's skills, and the nature of the students. Suggests more use of discovery methods. (69 references) (Author/MKR)

Evaluation of consolidation method on mechanical and structural properties of ODS RAF steel

NASA Astrophysics Data System (ADS)

Frelek-Kozak, M.; Kurpaska, L.; Wyszkowska, E.; Jagielski, J.; Jozwik, I.; Chmielewski, M.

2018-07-01

In the present work, the effects of the fabrication method on mechanical and structural properties of 12%Cr, 2%W, 0.25%Ti, 0.25%Y2O3 steels were investigated. Materials obtained by Spark Plasma Sintering (SPS), Hot Isostatic Pressing (HIP) and Hot Extrusion (HE) methods were studied. The microstructure was characterized by using Scanning Electron Microscopy (SEM) and Electron Backscatter Diffraction analysis (EBSD). Mechanical properties of the studied samples were evaluated by using Vickers micro hardness HV0.1, Small Punch Test (SPT) and nanoindentation (NI) methods. The analysis revealed that samples manufactured via HIP and SPS processes exhibit very similar properties, whereas SPS method produces material with slightly lower hardness. In addition, significantly lower mechanical properties of the specimens after HE process were observed. The study described in this article addresses also the problems of mechanical parameters measured in micro- and nano-scale experiments and aims to identify possible pitfalls related to the use of various manufacturing technologies.

Optimization evaluation of cutting technology based on mechanical parts

NASA Astrophysics Data System (ADS)

Wang, Yu

2018-04-01

The relationship between the mechanical manufacturing process and the carbon emission is studied on the basis of the process of the mechanical manufacturing process. The formula of carbon emission calculation suitable for mechanical manufacturing process is derived. Based on this, a green evaluation method for cold machining process of mechanical parts is proposed. The application verification and data analysis of the proposed evaluation method are carried out by an example. The results show that there is a great relationship between the mechanical manufacturing process data and carbon emissions.

Quantum chemical study of the mechanism of action of vitamin K epoxide reductase (VKOR)

NASA Astrophysics Data System (ADS)

Deerfield, David, II; Davis, Charles H.; Wymore, Troy; Stafford, Darrel W.; Pedersen, Lee G.

Possible model, but simplistic, mechanisms for the action of vitamin K epoxide reductase (VKOR) are investigated with quantum mechanical methods (B3LYP/6-311G**). The geometries of proposed model intermediates in the mechanisms are energy optimized. Finally, the energetics of the proposed (pseudo-enzymatic) pathways are compared. We find that the several pathways are all energetically feasible. These results will be useful for designing quantum mechanical/molecular mechanical method (QM/MM) studies of the enzymatic pathway once three-dimensional structural data are determined and available for VKOR.

[Comparison of different methods in dealing with HIV viral load data with diversified missing value mechanism on HIV positive MSM].

PubMed

Jiang, Z; Dou, Z; Song, W L; Xu, J; Wu, Z Y

2017-11-10

Objective: To compare results of different methods: in organizing HIV viral load (VL) data with missing values mechanism. Methods We used software SPSS 17.0 to simulate complete and missing data with different missing value mechanism from HIV viral loading data collected from MSM in 16 cities in China in 2013. Maximum Likelihood Methods Using the Expectation and Maximization Algorithm (EM), regressive method, mean imputation, delete method, and Markov Chain Monte Carlo (MCMC) were used to supplement missing data respectively. The results: of different methods were compared according to distribution characteristics, accuracy and precision. Results HIV VL data could not be transferred into a normal distribution. All the methods showed good results in iterating data which is Missing Completely at Random Mechanism (MCAR). For the other types of missing data, regressive and MCMC methods were used to keep the main characteristic of the original data. The means of iterating database with different methods were all close to the original one. The EM, regressive method, mean imputation, and delete method under-estimate VL while MCMC overestimates it. Conclusion: MCMC can be used as the main imputation method for HIV virus loading missing data. The iterated data can be used as a reference for mean HIV VL estimation among the investigated population.

Constraints on Saturn's Tropospheric General Circulation from Cassini ISS Images

NASA Technical Reports Server (NTRS)

DelGenio, Anthony D.; Barbara, John M.

2013-01-01

An automated cloud tracking algorithm is applied to Cassini Imaging Science Subsystem high-resolution apoapsis images of Saturn from 2005 and 2007 and moderate resolution images from 2011 and 2012 to define the near-global distribution of zonal winds and eddy momentum fluxes at the middle troposphere cloud level and in the upper troposphere haze. Improvements in the tracking algorithm combined with the greater feature contrast in the northern hemisphere during the approach to spring equinox allow for better rejection of erroneous wind vectors, a more objective assessment at any latitude of the quality of the mean zonal wind, and a population of winds comparable in size to that available for the much higher contrast atmosphere of Jupiter. Zonal winds at cloud level changed little between 2005 and 2007 at all latitudes sampled. Upper troposphere zonal winds derived from methane band images are approx. 10 m/s weaker than cloud level winds in the cores of eastward jets and approx. 5 m/s stronger on either side of the jet core, i.e., eastward jets appear to broaden with increasing altitude. In westward jet regions winds are approximately the same at both altitudes. Lateral eddy momentum fluxes are directed into eastward jet cores, including the strong equatorial jet, and away from westward jet cores and weaken with increasing altitude on the flanks of the eastward jets, consistent with the upward broadening of these jets. The conversion rate of eddy to mean zonal kinetic energy at the visible cloud level is larger in eastward jet regions (5.2x10(exp -5) sq m/s) and smaller in westward jet regions (1.6x10(exp -5) sqm/s) than the global mean value (4.1x10(ep -5) sq m/s). Overall the results are consistent with theories that suggest that the jets and the overturning meridional circulation at cloud level on Saturn are maintained at least in part by eddies due to instabilities of the large-scale flow near and/or below the cloud level.

METHODS FOR DETERMINING THE MECHANICAL INTEGRITY OF CLASS II INJECTION WELLS

EPA Science Inventory

The mechanical integrity of injection wells must be determined to insure that there is no significant leak in the casing, tubing or packer, and that there is no significant fluid movement through vertical channels adjacent to the injection well. Methods for mechanical integrity t...

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

PubMed

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.

Application of an enriched FEM technique in thermo-mechanical contact problems

NASA Astrophysics Data System (ADS)

Khoei, A. R.; Bahmani, B.

2018-02-01

In this paper, an enriched FEM technique is employed for thermo-mechanical contact problem based on the extended finite element method. A fully coupled thermo-mechanical contact formulation is presented in the framework of X-FEM technique that takes into account the deformable continuum mechanics and the transient heat transfer analysis. The Coulomb frictional law is applied for the mechanical contact problem and a pressure dependent thermal contact model is employed through an explicit formulation in the weak form of X-FEM method. The equilibrium equations are discretized by the Newmark time splitting method and the final set of non-linear equations are solved based on the Newton-Raphson method using a staggered algorithm. Finally, in order to illustrate the capability of the proposed computational model several numerical examples are solved and the results are compared with those reported in literature.

Research on offense and defense technology for iOS kernel security mechanism

NASA Astrophysics Data System (ADS)

Chu, Sijun; Wu, Hao

2018-04-01

iOS is a strong and widely used mobile device system. It's annual profits make up about 90% of the total profits of all mobile phone brands. Though it is famous for its security, there have been many attacks on the iOS operating system, such as the Trident apt attack in 2016. So it is important to research the iOS security mechanism and understand its weaknesses and put forward targeted protection and security check framework. By studying these attacks and previous jailbreak tools, we can see that an attacker could only run a ROP code and gain kernel read and write permissions based on the ROP after exploiting kernel and user layer vulnerabilities. However, the iOS operating system is still protected by the code signing mechanism, the sandbox mechanism, and the not-writable mechanism of the system's disk area. This is far from the steady, long-lasting control that attackers expect. Before iOS 9, breaking these security mechanisms was usually done by modifying the kernel's important data structures and security mechanism code logic. However, after iOS 9, the kernel integrity protection mechanism was added to the 64-bit operating system and none of the previous methods were adapted to the new versions of iOS [1]. But this does not mean that attackers can not break through. Therefore, based on the analysis of the vulnerability of KPP security mechanism, this paper implements two possible breakthrough methods for kernel security mechanism for iOS9 and iOS10. Meanwhile, we propose a defense method based on kernel integrity detection and sensitive API call detection to defense breakthrough method mentioned above. And we make experiments to prove that this method can prevent and detect attack attempts or invaders effectively and timely.

Molecular Mechanics: The Method and Its Underlying Philosophy.

ERIC Educational Resources Information Center

Boyd, Donald B.; Lipkowitz, Kenny B.

1982-01-01

Molecular mechanics is a nonquantum mechanical method for solving problems concerning molecular geometries and energy. Methodology based on: the principle of combining potential energy functions of all structural features of a particular molecule into a total force field; derivation of basic equations; and use of available computer programs is…

A variationally coupled FE-BE method for elasticity and fracture mechanics

NASA Technical Reports Server (NTRS)

Lu, Y. Y.; Belytschko, T.; Liu, W. K.

1991-01-01

A new method for coupling finite element and boundary element subdomains in elasticity and fracture mechanics problems is described. The essential feature of this new method is that a single variational statement is obtained for the entire domain, and in this process the terms associated with tractions on the interfaces between the subdomains are eliminated. This provides the additional advantage that the ambiguities associated with the matching of discontinuous tractions are circumvented. The method leads to a direct procedure for obtaining the discrete equations for the coupled problem without any intermediate steps. In order to evaluate this method and compare it with previous methods, a patch test for coupled procedures has been devised. Evaluation of this variationally coupled method and other methods, such as stiffness coupling and constraint traction matching coupling, shows that this method is substantially superior. Solutions for a series of fracture mechanics problems are also reported to illustrate the effectiveness of this method.

Study on chemical mechanical polishing of silicon wafer with megasonic vibration assisted.

PubMed

Zhai, Ke; He, Qing; Li, Liang; Ren, Yi

2017-09-01

Chemical mechanical polishing (CMP) is the primary method to realize the global planarization of silicon wafer. In order to improve this process, a novel method which combined megasonic vibration to assist chemical mechanical polishing (MA-CMP) is developed in this paper. A matching layer structure of polishing head was calculated and designed. Silicon wafers are polished by megasonic assisted chemical mechanical polishing and traditional chemical mechanical polishing respectively, both coarse polishing and precision polishing experiments were carried out. With the use of megasonic vibration, the surface roughness values Ra reduced from 22.260nm to 17.835nm in coarse polishing, and the material removal rate increased by approximately 15-25% for megasonic assisted chemical mechanical polishing relative to traditional chemical mechanical polishing. Average Surface roughness values Ra reduced from 0.509nm to 0.387nm in precision polishing. The results show that megasonic assisted chemical mechanical polishing is a feasible method to improve polishing efficiency and surface quality. The material removal and finishing mechanisms of megasonic vibration assisted polishing are investigated too. Copyright © 2017 Elsevier B.V. All rights reserved.

anisotropic microseismic focal mechanism inversion by waveform imaging matching

NASA Astrophysics Data System (ADS)

Wang, L.; Chang, X.; Wang, Y.; Xue, Z.

2016-12-01

The focal mechanism is one of the most important parameters in source inversion, for both natural earthquakes and human-induced seismic events. It has been reported to be useful for understanding stress distribution and evaluating the fracturing effect. The conventional focal mechanism inversion method picks the first arrival waveform of P wave. This method assumes the source as a Double Couple (DC) type and the media isotropic, which is usually not the case for induced seismic focal mechanism inversion. For induced seismic events, the inappropriate source and media model in inversion processing, by introducing ambiguity or strong simulation errors, will seriously reduce the inversion effectiveness. First, the focal mechanism contains significant non-DC source type. Generally, the source contains three components: DC, isotropic (ISO) and the compensated linear vector dipole (CLVD), which makes focal mechanisms more complicated. Second, the anisotropy of media will affect travel time and waveform to generate inversion bias. The common way to describe focal mechanism inversion is based on moment tensor (MT) inversion which can be decomposed into the combination of DC, ISO and CLVD components. There are two ways to achieve MT inversion. The wave-field migration method is applied to achieve moment tensor imaging. This method can construct elements imaging of MT in 3D space without picking the first arrival, but the retrieved MT value is influenced by imaging resolution. The full waveform inversion is employed to retrieve MT. In this method, the source position and MT can be reconstructed simultaneously. However, this method needs vast numerical calculation. Moreover, the source position and MT also influence each other in the inversion process. In this paper, the waveform imaging matching (WIM) method is proposed, which combines source imaging with waveform inversion for seismic focal mechanism inversion. Our method uses the 3D tilted transverse isotropic (TTI) elastic wave equation to approximate wave propagating in anisotropic media. First, a source imaging procedure is employed to obtain the source position. Second, we refine a waveform inversion algorithm to retrieve MT. We also use a microseismic data set recorded in surface acquisition to test our method.

Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations.

PubMed

Shen, Lin; Yang, Weitao

2016-04-12

We developed a new multiresolution method that spans three levels of resolution with quantum mechanical, atomistic molecular mechanical, and coarse-grained models. The resolution-adapted all-atom and coarse-grained water model, in which an all-atom structural description of the entire system is maintained during the simulations, is combined with the ab initio quantum mechanics and molecular mechanics method. We apply this model to calculate the redox potentials of the aqueous ruthenium and iron complexes by using the fractional number of electrons approach and thermodynamic integration simulations. The redox potentials are recovered in excellent accordance with the experimental data. The speed-up of the hybrid all-atom and coarse-grained water model renders it computationally more attractive. The accuracy depends on the hybrid all-atom and coarse-grained water model used in the combined quantum mechanical and molecular mechanical method. We have used another multiresolution model, in which an atomic-level layer of water molecules around redox center is solvated in supramolecular coarse-grained waters for the redox potential calculations. Compared with the experimental data, this alternative multilayer model leads to less accurate results when used with the coarse-grained polarizable MARTINI water or big multipole water model for the coarse-grained layer.

A Study for the Restoration of Hong Dae-Yong Honsangui - Focusing on the structure and operating mechanism

NASA Astrophysics Data System (ADS)

Lee, Yong Sam; Kim, Sang Hyuk; Park, Je Hoon

2013-09-01

Honsangui (celestial globe) which is a water-hammering method astronomical clock is recorded in "Juhaesuyong" which is Volume VI of supplement from "Damheonseo", written by Hong Dae-Yong (1731~1783). We made out the conceptual design of Hong Dae-Yong's Honsangui through the study on its structure and working mechanism. Honsangui consist of three rings and two layers, the structure of rings which correspond to outer layer is similar to his own Tongcheonui (armillary sphere) which is a kind of armillary sphere. Honsang sphere which correspond to inner layer depicts constellations and milky way and two beads hang on it as Sun and Moon respectively for realize the celestial motion. Tongcheonui is operated by the pendulum power but Honsangui is operated by water-hammering method mechanism. This Honsangui's working mechanism is the traditional way of Joseon and it was simplified the working mechanism of Shui y'n i hsiang t'ai which is a representative astronomical clock of China. This record of Honsangui is the only historical record about the water-hammering method working mechanism of Joseon Era and it provide the study of water-hammering method mechanism with a vital clue.

[The prospects for the application of the immunohistochemical methods for the establishment of intravitality and prescription of the mechanical injuries in forensic medical practice].

PubMed

Bogomolov, D V; Bogomolova, I N; Zavalishina, L É; Kovalev, A V; Kul'bitskiĭ, B N; Fedulova, M V

2014-01-01

The objective of the present work was the analysis of the literature concerning the application of the immunohistochemical methods for the improvement of diagnostics of intravitality and prescription of the mechanical injuries in forensic medical practice. Special attention is given to the examples of publication dealing with the methods for addressing this issue. The most promising areas of the application of immunohistochemical methods are considered. They are exemplified by the use of specific antibodies for the establishment of intravitality and prescription of the mechanical injuries. The possibility of using the presence of fibrinogen in the pulmonary alveoli as the marker of prolonged strangulation is illustrated. The results of this literature review provided a basis for the conclusion about good prospects of the application of the immunohistochemical methods with the purpose of establishing intravitality and prescription of the mechanical injuries in forensic medical practice.

Method of determining elastic and plastic mechanical properties of ceramic materials using spherical indenters

DOEpatents

Adler, Thomas A.

1996-01-01

The invention pertains a method of determining elastic and plastic mechanical properties of ceramics, intermetallics, metals, plastics and other hard, brittle materials which fracture prior to plastically deforming when loads are applied. Elastic and plastic mechanical properties of ceramic materials are determined using spherical indenters. The method is most useful for measuring and calculating the plastic and elastic deformation of hard, brittle materials with low values of elastic modulus to hardness.

Plant management in natural areas: balancing chemical, mechanical, and cultural control methods

Treesearch

Steven Manning; James Miller

2011-01-01

After determining the best course of action for control of an invasive plant population, it is important to understand the variety of methods available to the integrated pest management professional. A variety of methods are now widely used in managing invasive plants in natural areas, including chemical, mechanical, and cultural control methods. Once the preferred...

Test methods for environment-assisted cracking

NASA Astrophysics Data System (ADS)

Turnbull, A.

1992-03-01

The test methods for assessing environment assisted cracking of metals in aqueous solution are described. The advantages and disadvantages are examined and the interrelationship between results from different test methods is discussed. The source of differences in susceptibility to cracking occasionally observed from the varied mechanical test methods arises often from the variation between environmental parameters in the different test conditions and the lack of adequate specification, monitoring, and control of environmental variables. Time is also a significant factor when comparing results from short term tests with long exposure tests. In addition to these factors, the intrinsic difference in the important mechanical variables, such as strain rate, associated with the various mechanical tests methods can change the apparent sensitivity of the material to stress corrosion cracking. The increasing economic pressure for more accelerated testing is in conflict with the characteristic time dependence of corrosion processes. Unreliable results may be inevitable in some cases but improved understanding of mechanisms and the development of mechanistically based models of environment assisted cracking which incorporate the key mechanical, material, and environmental variables can provide the framework for a more realistic interpretation of short term data.

A Probability Based Framework for Testing the Missing Data Mechanism

ERIC Educational Resources Information Center

Lin, Johnny Cheng-Han

2013-01-01

Many methods exist for imputing missing data but fewer methods have been proposed to test the missing data mechanism. Little (1988) introduced a multivariate chi-square test for the missing completely at random data mechanism (MCAR) that compares observed means for each pattern with expectation-maximization (EM) estimated means. As an alternative,…

Fracture control methods for space vehicles. Volume 2: Assessment of fracture mechanics technology for space shuttle applications

NASA Technical Reports Server (NTRS)

Ehret, R. M.

1974-01-01

The concepts explored in a state of the art review of those engineering fracture mechanics considered most applicable to the space shuttle vehicle include fracture toughness, precritical flaw growth, failure mechanisms, inspection methods (including proof test logic), and crack growth predictive analysis techniques.

Quantum mechanical/molecular mechanical/continuum style solvation model: second order Møller-Plesset perturbation theory.

PubMed

Thellamurege, Nandun M; Si, Dejun; Cui, Fengchao; Li, Hui

2014-05-07

A combined quantum mechanical/molecular mechanical/continuum (QM/MM/C) style second order Møller-Plesset perturbation theory (MP2) method that incorporates induced dipole polarizable force field and induced surface charge continuum solvation model is established. The Z-vector method is modified to include induced dipoles and induced surface charges to determine the MP2 response density matrix, which can be used to evaluate MP2 properties. In particular, analytic nuclear gradient is derived and implemented for this method. Using the Assisted Model Building with Energy Refinement induced dipole polarizable protein force field, the QM/MM/C style MP2 method is used to study the hydrogen bonding distances and strengths of the photoactive yellow protein chromopore in the wild type and the Glu46Gln mutant.

Quantum mechanical/molecular mechanical/continuum style solvation model: time-dependent density functional theory.

PubMed

Thellamurege, Nandun M; Cui, Fengchao; Li, Hui

2013-08-28

A combined quantum mechanical/molecular mechanical/continuum (QM/MMpol/C) style method is developed for time-dependent density functional theory (TDDFT, including long-range corrected TDDFT) method, induced dipole polarizable force field, and induced surface charge continuum model. Induced dipoles and induced charges are included in the TDDFT equations to solve for the transition energies, relaxed density, and transition density. Analytic gradient is derived and implemented for geometry optimization and molecular dynamics simulation. QM/MMpol/C style DFT and TDDFT methods are used to study the hydrogen bonding of the photoactive yellow protein chromopore in ground state and excited state.

Mechanics of Wound Closure: Emerging Tape-Based Wound Closure Technology vs. Traditional Methods.

PubMed

Levi, Kemal; Ichiryu, Kei; Kefel, Pelin; Keller, Juergen; Grice, Jon; Belson, Ori; Storne, Eric; Safa, Bauback

2016-10-12

To date, there is still a lack of understanding of how wound closure methods perform comparatively under daily bodily movement during the course of healing and how they affect the mechanics of healing. The present study is a first step in understanding and objectively quantifying the gap. The study provides both a new method of metrology for noninvasive evaluation of skin mechanics at the onset of wound healing and an emerging tape-based wound closure technology. The latter shows better performance with respect to commonly used staples and sutures, holding the wound intact and providing uniform mechanical support across the incision.

Throttle pneumatic impact mechanism equipped with afterburner idle-stroke chamber

NASA Astrophysics Data System (ADS)

Dedov, Alexey; Frantseva, Eleanor; Dmitriev, Mikhail

2017-01-01

Pneumatic impact mechanisms are widely used in construction, mining and other economic sectors of a country. Such mechanisms are a base for a wide range of machines of various types and dimensions from hand-held tools to mounted piling hammers with impact energy up to 10 000 J. This paper is aimed at creation of pneumatic impact mechanism with the improved characteristics, including operation, energy use, weight and size which is especially important in space-limited working conditions. The research methods include development of computer mathematical model that can solve equations system and test a prototype model at the experimental stand. As a result of conducted research the pneumatic impact mechanism with the improved characteristics was developed. An engineering method for calculating throttle pneumatic impact mechanisms with a preset value of impact energy from 1 to 20 000 was investigated. This method allows creating percussive machines of a wide range of application.

Remotely adjustable fishing jar and method for using same

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

Wyatt, W.B.

1992-10-20

This patent describes a method for providing a jarring force to dislodge objects stuck in well bores, the method it comprises: connecting a jarring tool between an operating string and an object in a well bore; selecting a jarring force to be applied to the object; setting the selected reference jarring force into a mechanical memory mechanism by progressively engaging a first latch body and a second latch body; retaining the reference jarring force in the mechanical memory mechanism during diminution of tensional force applied by the operating string; and initiating an upwardly directed impact force within the jarring toolmore » by increasing tensional force on the operating string to a value greater than the tensional force corresponding with the selected jarring force. This patent also describes a remotely adjustable downhole fishing jar apparatus comprising: an operating mandrel; an impact release spring; a mechanical memory mechanism; and releasable latching means.« less

Towards the feasibility of using ultrasound to determine mechanical properties of tissues in a bioreactor

PubMed Central

Mansour, Joseph M.; Gu, Di-Win Marine; Chung, Chen-Yuan; Heebner, Joseph; Althans, Jake; Abdalian, Sarah; Schluchter, Mark D.; Liu, Yiying; Welter, Jean F.

2016-01-01

Introduction Our ultimate goal is to non-destructively evaluate mechanical properties of tissue-engineered (TE) cartilage using ultrasound (US). We used agarose gels as surrogates for TE cartilage. Previously, we showed that mechanical properties measured using conventional methods were related to those measured using US, which suggested a way to non-destructively predict mechanical properties of samples with known volume fractions. In this study, we sought to determine whether the mechanical properties of samples, with unknown volume fractions could be predicted by US. Methods Aggregate moduli were calculated for hydrogels as a function of SOS, based on concentration and density using a poroelastic model. The data were used to train a statistical model, which we then used to predict volume fractions and mechanical properties of unknown samples. Young's and storage moduli were measured mechanically. Results The statistical model generally predicted the Young's moduli in compression to within < 10% of their mechanically measured value. We defined positive linear correlations between the aggregate modulus predicted from US and both the storage and Young's moduli determined from mechanical tests. Conclusions Mechanical properties of hydrogels with unknown volume fractions can be predicted successfully from US measurements. This method has the potential to predict mechanical properties of TE cartilage non-destructively in a bioreactor. PMID:25092421

Computational structural mechanics for engine structures

NASA Technical Reports Server (NTRS)

Chamis, Christos C.

1988-01-01

The computational structural mechanics (CSM) program at Lewis encompasses the formulation and solution of structural mechanics problems and the development of integrated software systems to computationally simulate the performance, durability, and life of engine structures. It is structured to supplement, complement, and, whenever possible, replace costly experimental efforts. Specific objectives are to investigate unique advantages of parallel and multiprocessing for reformulating and solving structural mechanics and formulating and solving multidisciplinary mechanics and to develop integrated structural system computational simulators for predicting structural performance, evaluating newly developed methods, and identifying and prioritizing improved or missing methods.

Computational structural mechanics for engine structures

NASA Technical Reports Server (NTRS)

Chamis, Christos C.

1989-01-01

The computational structural mechanics (CSM) program at Lewis encompasses the formulation and solution of structural mechanics problems and the development of integrated software systems to computationally simulate the performance, durability, and life of engine structures. It is structured to supplement, complement, and, whenever possible, replace costly experimental efforts. Specific objectives are to investigate unique advantages of parallel and multiprocessing for reformulating and solving structural mechanics and formulating and solving multidisciplinary mechanics and to develop integrated structural system computational simulators for predicting structural performance, evaluating newly developed methods, and identifying and prioritizing improved or missing methods.

Probabilistic joint inversion of waveforms and polarity data for double-couple focal mechanisms of local earthquakes

NASA Astrophysics Data System (ADS)

Wéber, Zoltán

2018-06-01

Estimating the mechanisms of small (M < 4) earthquakes is quite challenging. A common scenario is that neither the available polarity data alone nor the well predictable near-station seismograms alone are sufficient to obtain reliable focal mechanism solutions for weak events. To handle this situation we introduce here a new method that jointly inverts waveforms and polarity data following a probabilistic approach. The procedure called joint waveform and polarity (JOWAPO) inversion maps the posterior probability density of the model parameters and estimates the maximum likelihood double-couple mechanism, the optimal source depth and the scalar seismic moment of the investigated event. The uncertainties of the solution are described by confidence regions. We have validated the method on two earthquakes for which well-determined focal mechanisms are available. The validation tests show that including waveforms in the inversion considerably reduces the uncertainties of the usually poorly constrained polarity solutions. The JOWAPO method performs best when it applies waveforms from at least two seismic stations. If the number of the polarity data is large enough, even single-station JOWAPO inversion can produce usable solutions. When only a few polarities are available, however, single-station inversion may result in biased mechanisms. In this case some caution must be taken when interpreting the results. We have successfully applied the JOWAPO method to an earthquake in North Hungary, whose mechanism could not be estimated by long-period waveform inversion. Using 17 P-wave polarities and waveforms at two nearby stations, the JOWAPO method produced a well-constrained focal mechanism. The solution is very similar to those obtained previously for four other events that occurred in the same earthquake sequence. The analysed event has a strike-slip mechanism with a P axis oriented approximately along an NE-SW direction.

Theory of chromatic noise masking applied to testing linearity of S-cone detection mechanisms.

PubMed

Giulianini, Franco; Eskew, Rhea T

2007-09-01

A method for testing the linearity of cone combination of chromatic detection mechanisms is applied to S-cone detection. This approach uses the concept of mechanism noise, the noise as seen by a postreceptoral neural mechanism, to represent the effects of superposing chromatic noise components in elevating thresholds and leads to a parameter-free prediction for a linear mechanism. The method also provides a test for the presence of multiple linear detectors and off-axis looking. No evidence for multiple linear mechanisms was found when using either S-cone increment or decrement tests. The results for both S-cone test polarities demonstrate that these mechanisms combine their cone inputs nonlinearly.

Computational structural mechanics methods research using an evolving framework

NASA Technical Reports Server (NTRS)

Knight, N. F., Jr.; Lotts, C. G.; Gillian, R. E.

1990-01-01

Advanced structural analysis and computational methods that exploit high-performance computers are being developed in a computational structural mechanics research activity sponsored by the NASA Langley Research Center. These new methods are developed in an evolving framework and applied to representative complex structural analysis problems from the aerospace industry. An overview of the methods development environment is presented, and methods research areas are described. Selected application studies are also summarized.

[Creation of a colostomy using a circular mechanical stapler].

PubMed

Ruscalla, L; Delemont, M; Ligresti, C; Farinella, M; Rossi, R

1991-09-15

The paper describes the method used to create a preternatural anus in terminal stomas using a mechanical circular stapler (Model EEA-31). Two methods are put forward: Chung's and Burke's methods (the latter of which was used by our department). A mechanical circular stapler has been used several times (13) to perform this type of stoma, with excellent esthetic and functional results, both immediate and long-term. It was only necessary to reoperate in one case in order to suspend the affected colic loop.

Influence of model order reduction methods on dynamical-optical simulations

NASA Astrophysics Data System (ADS)

Störkle, Johannes; Eberhard, Peter

2017-04-01

In this work, the influence of model order reduction (MOR) methods on optical aberrations is analyzed within a dynamical-optical simulation of a high precision optomechanical system. Therefore, an integrated modeling process and new methods have to be introduced for the computation and investigation of the overall dynamical-optical behavior. For instance, this optical system can be a telescope optic or a lithographic objective. In order to derive a simplified mechanical model for transient time simulations with low computational cost, the method of elastic multibody systems in combination with MOR methods can be used. For this, software tools and interfaces are defined and created. Furthermore, mechanical and optical simulation models are derived and implemented. With these, on the one hand, the mechanical sensitivity can be investigated for arbitrary external excitations and on the other hand, the related optical behavior can be predicted. In order to clarify these methods, academic examples are chosen and the influences of the MOR methods and simulation strategies are analyzed. Finally, the systems are investigated with respect to the mechanical-optical frequency responses, and in conclusion, some recommendations for the application of reduction methods are given.

Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes

PubMed Central

Hu, Hao; Yang, Weitao

2013-01-01

Determining the free energies and mechanisms of chemical reactions in solution and enzymes is a major challenge. For such complex reaction processes, combined quantum mechanics/molecular mechanics (QM/MM) method is the most effective simulation method to provide an accurate and efficient theoretical description of the molecular system. The computational costs of ab initio QM methods, however, have limited the application of ab initio QM/MM methods. Recent advances in ab initio QM/MM methods allowed the accurate simulation of the free energies for reactions in solution and in enzymes and thus paved the way for broader application of the ab initio QM/MM methods. We review here the theoretical developments and applications of the ab initio QM/MM methods, focusing on the determination of reaction path and the free energies of the reaction processes in solution and enzymes. PMID:24146439

Quantum mechanical fragment methods based on partitioning atoms or partitioning coordinates.

PubMed

Wang, Bo; Yang, Ke R; Xu, Xuefei; Isegawa, Miho; Leverentz, Hannah R; Truhlar, Donald G

2014-09-16

Conspectus The development of more efficient and more accurate ways to represent reactive potential energy surfaces is a requirement for extending the simulation of large systems to more complex systems, longer-time dynamical processes, and more complete statistical mechanical sampling. One way to treat large systems is by direct dynamics fragment methods. Another way is by fitting system-specific analytic potential energy functions with methods adapted to large systems. Here we consider both approaches. First we consider three fragment methods that allow a given monomer to appear in more than one fragment. The first two approaches are the electrostatically embedded many-body (EE-MB) expansion and the electrostatically embedded many-body expansion of the correlation energy (EE-MB-CE), which we have shown to yield quite accurate results even when one restricts the calculations to include only electrostatically embedded dimers. The third fragment method is the electrostatically embedded molecular tailoring approach (EE-MTA), which is more flexible than EE-MB and EE-MB-CE. We show that electrostatic embedding greatly improves the accuracy of these approaches compared with the original unembedded approaches. Quantum mechanical fragment methods share with combined quantum mechanical/molecular mechanical (QM/MM) methods the need to treat a quantum mechanical fragment in the presence of the rest of the system, which is especially challenging for those parts of the rest of the system that are close to the boundary of the quantum mechanical fragment. This is a delicate matter even for fragments that are not covalently bonded to the rest of the system, but it becomes even more difficult when the boundary of the quantum mechanical fragment cuts a bond. We have developed a suite of methods for more realistically treating interactions across such boundaries. These methods include redistributing and balancing the external partial atomic charges and the use of tuned fluorine atoms for capping dangling bonds, and we have shown that they can greatly improve the accuracy. Finally we present a new approach that goes beyond QM/MM by combining the convenience of molecular mechanics with the accuracy of fitting a potential function to electronic structure calculations on a specific system. To make the latter practical for systems with a large number of degrees of freedom, we developed a method to interpolate between local internal-coordinate fits to the potential energy. A key issue for the application to large systems is that rather than assigning the atoms or monomers to fragments, we assign the internal coordinates to reaction, secondary, and tertiary sets. Thus, we make a partition in coordinate space rather than atom space. Fits to the local dependence of the potential energy on tertiary coordinates are arrayed along a preselected reaction coordinate at a sequence of geometries called anchor points; the potential energy function is called an anchor points reactive potential. Electrostatically embedded fragment methods and the anchor points reactive potential, because they are based on treating an entire system by quantum mechanical electronic structure methods but are affordable for large and complex systems, have the potential to open new areas for accurate simulations where combined QM/MM methods are inadequate.

How to select basis sets and computational methods for carbohydrate modeling

USDA-ARS?s Scientific Manuscript database

In the last decade there have been significant improvements in computer hardware but also in development of quantum mechanical methods. This makes it more feasible to study large carbohydrate molecules via quantum mechanical methods whereas in the past studies of carbohydrates were restricted to em...

Comparison and Assessment of Mechanical and Herbicide-Chemical Side-Trimming Methods of Managing Roadside Vegetation by the Texas Department of Transportation (TxDOT)

DOT National Transportation Integrated Search

2012-09-01

The project compared and assessed the mechanical and herbicide-chemical side-trimming methods : that TxDOT uses to manage roadside vegetation. This report discusses safety, effectiveness, and economic : costs of these methods. It also shares industry...

A comparative study of commercial lithium ion battery cycle life in electrical vehicle: Aging mechanism identification

NASA Astrophysics Data System (ADS)

Han, Xuebing; Ouyang, Minggao; Lu, Languang; Li, Jianqiu; Zheng, Yuejiu; Li, Zhe

2014-04-01

When lithium-ion batteries age with cycling, the battery capacity decreases and the resistance increases. The aging mechanism of different types of lithium-ion batteries differs. The loss of lithium inventory, loss of active material, and the increase in resistance may result in battery aging. Generally, analysis of the battery aging mechanism requires dismantling of batteries and using methods such as X-ray diffraction and scanning electron microscopy. These methods may permanently damage the battery. Therefore, the methods are inappropriate for the battery management system (BMS) in an electric vehicle. The constant current charging curves while charging the battery could be used to get the incremental capacity and differential voltage curves for identifying the aging mechanism; the battery state-of-health can then be estimated. This method can be potentially used in the BMS for online diagnostic and prognostic services. The genetic algorithm could be used to quantitatively analyze the battery aging offline. And the membership function could be used for onboard aging mechanism identification.

Evaluation of mechanical deformation and distributive magnetic loads with different mechanical constraints in two parallel conducting bars

NASA Astrophysics Data System (ADS)

Lee, Ho-Young; Lee, Se-Hee

2017-08-01

Mechanical deformation, bending deformation, and distributive magnetic loads were evaluated numerically and experimentally for conducting materials excited with high current. Until now, many research works have extensively studied the area of magnetic force and mechanical deformation by using coupled approaches such as multiphysics solvers. In coupled analysis for magnetoelastic problems, some articles and commercial software have presented the resultant mechanical deformation and stress on the body. To evaluate the mechanical deformation, the Lorentz force density method (LZ) and the Maxwell stress tensor method (MX) have been widely used for conducting materials. However, it is difficult to find any experimental verification regarding mechanical deformation or bending deformation due to magnetic force density. Therefore, we compared our numerical results to those from experiments with two parallel conducting bars to verify our numerical setup for bending deformation. Before showing this, the basic and interesting coupled simulation was conducted to test the mechanical deformations by the LZ (body force density) and the MX (surface force density) methods. This resulted in MX gave the same total force as LZ, but the local force distribution in MX introduced an incorrect mechanical deformation in the simulation of a solid conductor.

Embryo mechanics: balancing force production with elastic resistance during morphogenesis.

PubMed

Davidson, Lance A

2011-01-01

Morphogenesis requires the spatial and temporal control of embryo mechanics, including force production and mechanical resistance to those forces, to coordinate tissue deformation and large-scale movements. Thus, biomechanical processes play a key role in directly shaping the embryo. Additional roles for embryo mechanics during development may include the patterning of positional information and to provide feedback to ensure the success of morphogenetic movements in shaping the larval body and organs. To understand the multiple roles of mechanics during development requires familiarity with engineering principles of the mechanics of structures, the viscoelastic properties of biomaterials, and the integration of force and stress within embryonic structures as morphogenesis progresses. In this chapter, we review the basic engineering principles of biomechanics as they relate to morphogenesis, introduce methods for quantifying embryo mechanics and the limitations of these methods, and outline a formalism for investigating the role of embryo mechanics in birth defects. We encourage the nascent field of embryo mechanics to adopt standard engineering terms and test methods so that studies of diverse organisms can be compared and universal biomechanical principles can be revealed. Copyright © 2011 Elsevier Inc. All rights reserved.

Evaluation of model-based methods in estimating respiratory mechanics in the presence of variable patient effort.

PubMed

Redmond, Daniel P; Chiew, Yeong Shiong; Major, Vincent; Chase, J Geoffrey

2016-09-23

Monitoring of respiratory mechanics is required for guiding patient-specific mechanical ventilation settings in critical care. Many models of respiratory mechanics perform poorly in the presence of variable patient effort. Typical modelling approaches either attempt to mitigate the effect of the patient effort on the airway pressure waveforms, or attempt to capture the size and shape of the patient effort. This work analyses a range of methods to identify respiratory mechanics in volume controlled ventilation modes when there is patient effort. The models are compared using 4 Datasets, each with a sample of 30 breaths before, and 2-3 minutes after sedation has been administered. The sedation will reduce patient efforts, but the underlying pulmonary mechanical properties are unlikely to change during this short time. Model identified parameters from breathing cycles with patient effort are compared to breathing cycles that do not have patient effort. All models have advantages and disadvantages, so model selection may be specific to the respiratory mechanics application. However, in general, the combined method of iterative interpolative pressure reconstruction, and stacking multiple consecutive breaths together has the best performance over the Dataset. The variability of identified elastance when there is patient effort is the lowest with this method, and there is little systematic offset in identified mechanics when sedation is administered. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

Mechanical scale and load cell underwater weighing: a comparison of simultaneous measurements and the reliability of methods.

PubMed

Moon, Jordan R; Stout, Jeffrey R; Walter, Ashley A; Smith, Abbie E; Stock, Matt S; Herda, Trent J; Sherk, Vanessa D; Young, Kaelin C; Lockwood, Christopher M; Kendall, Kristina L; Fukuda, David H; Graef, Jennifer L; Cramer, Joel T; Beck, Travis W; Esposito, Enrico N

2011-03-01

Both load cell and mechanical scale-based hydrostatic weighing (HW) systems are used for the measurement of underwater weight. However, there has been no direct comparison of the 2 methods. The purpose of the current investigation was to simultaneously compare a load cell and mechanical scale for use in HW. Twenty-seven men and women (mean ± SD, age: 22 ± 2 years) participated in the 2-day investigation. Each subject completed 2 HW assessments 24 hours apart. Single-day comparisons of all trials for both days revealed no significant difference between the mechanical scale and the load cell (mean difference < 0.016 kg, p > 0.05). True underwater weight values were not significantly different between methods for either days (mean difference < 0.014 kg, p > 0.05) and accounted for a mean difference in percent fat (%FAT) of <0.108%. The 95% limits of agreement indicated a maximum difference between methods of 0.53% FAT. Both methods produced similar reliability SEM values (mechanical SEM < 0.72%FAT, load cell SEM < 0.75%FAT). In conclusion, there was no difference between mechanical scale and load cell measurements of underwater weights and the added precision of the load cell only marginally (<0.16%FAT) improved day-to-day reliability. Either a mechanical scale or load cell can be used for HW with similar accuracy and reliability in young adults with a body mass index of 18.7-34.4 (5-25%FAT).

Mechanical properties of bovine cortical bone based on the automated ball indentation technique and graphics processing method.

PubMed

Zhang, Airong; Zhang, Song; Bian, Cuirong

2018-02-01

Cortical bone provides the main form of support in humans and other vertebrates against various forces. Thus, capturing its mechanical properties is important. In this study, the mechanical properties of cortical bone were investigated by using automated ball indentation and graphics processing at both the macroscopic and microstructural levels under dry conditions. First, all polished samples were photographed under a metallographic microscope, and the area ratio of the circumferential lamellae and osteons was calculated through the graphics processing method. Second, fully-computer-controlled automated ball indentation (ABI) tests were performed to explore the micro-mechanical properties of the cortical bone at room temperature and a constant indenter speed. The indentation defects were examined with a scanning electron microscope. Finally, the macroscopic mechanical properties of the cortical bone were estimated with the graphics processing method and mixture rule. Combining ABI and graphics processing proved to be an effective tool to obtaining the mechanical properties of the cortical bone, and the indenter size had a significant effect on the measurement. The methods presented in this paper provide an innovative approach to acquiring the macroscopic mechanical properties of cortical bone in a nondestructive manner. Copyright © 2017 Elsevier Ltd. All rights reserved.

Quantum mechanical/molecular mechanical/continuum style solvation model: Second order Møller-Plesset perturbation theory

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

Thellamurege, Nandun M.; Si, Dejun; Cui, Fengchao

A combined quantum mechanical/molecular mechanical/continuum (QM/MM/C) style second order Møller-Plesset perturbation theory (MP2) method that incorporates induced dipole polarizable force field and induced surface charge continuum solvation model is established. The Z-vector method is modified to include induced dipoles and induced surface charges to determine the MP2 response density matrix, which can be used to evaluate MP2 properties. In particular, analytic nuclear gradient is derived and implemented for this method. Using the Assisted Model Building with Energy Refinement induced dipole polarizable protein force field, the QM/MM/C style MP2 method is used to study the hydrogen bonding distances and strengths ofmore » the photoactive yellow protein chromopore in the wild type and the Glu46Gln mutant.« less

Laser Doppler vibrometry measurement of the mechanical myogram

NASA Astrophysics Data System (ADS)

Rohrbaugh, John W.; Sirevaag, Erik J.; Richter, Edward J.

2013-12-01

Contracting muscles show complex dimensional changes that include lateral expansion. Because this expansion process is intrinsically vibrational, driven by repetitive actions of multiple motor units, it can be sensed and quantified using the method of Laser Doppler Vibrometry (LDV). LDV has a number of advantages over more traditional mechanical methods based on microphones and accelerometers. The LDV mechanical myogram from a small hand muscle (the first dorsal interosseous) was studied under conditions of elastic loading applied to the tip of the abducted index finger. The LDV signal was shown to be related systematically to the level of force production, and to compare favorably with conventional methods for sensing the mechanical and electrical aspects of muscle contraction.

Mechanics of ultrasound elastography

PubMed Central

Li, Guo-Yang

2017-01-01

Ultrasound elastography enables in vivo measurement of the mechanical properties of living soft tissues in a non-destructive and non-invasive manner and has attracted considerable interest for clinical use in recent years. Continuum mechanics plays an essential role in understanding and improving ultrasound-based elastography methods and is the main focus of this review. In particular, the mechanics theories involved in both static and dynamic elastography methods are surveyed. They may help understand the challenges in and opportunities for the practical applications of various ultrasound elastography methods to characterize the linear elastic, viscoelastic, anisotropic elastic and hyperelastic properties of both bulk and thin-walled soft materials, especially the in vivo characterization of biological soft tissues. PMID:28413350

EVALUATION OF THE MECHANICAL PROPERTIES OF 9NI-4CO FORGINGS.

DTIC Science & Technology

FORGING, MECHANICAL PROPERTIES, STEEL , QUENCHING, SPECIFICATIONS, TENSILE PROPERTIES, COMPRESSIVE PROPERTIES, FATIGUE(MECHANICS), TOUGHNESS, STRESS...CORROSION, THERMAL STABILITY, STRAIN(MECHANICS), BAINITE , TEST METHODS, HEAT TREATMENT, CRACK PROPAGATION.

Mechanical system reliability for long life space systems

NASA Technical Reports Server (NTRS)

Kowal, Michael T.

1994-01-01

The creation of a compendium of mechanical limit states was undertaken in order to provide a reference base for the application of first-order reliability methods to mechanical systems in the context of the development of a system level design methodology. The compendium was conceived as a reference source specific to the problem of developing the noted design methodology, and not an exhaustive or exclusive compilation of mechanical limit states. The compendium is not intended to be a handbook of mechanical limit states for general use. The compendium provides a diverse set of limit-state relationships for use in demonstrating the application of probabilistic reliability methods to mechanical systems. The compendium is to be used in the reliability analysis of moderately complex mechanical systems.

A numerical method for osmotic water flow and solute diffusion with deformable membrane boundaries in two spatial dimension

NASA Astrophysics Data System (ADS)

Yao, Lingxing; Mori, Yoichiro

2017-12-01

Osmotic forces and solute diffusion are increasingly seen as playing a fundamental role in cell movement. Here, we present a numerical method that allows for studying the interplay between diffusive, osmotic and mechanical effects. An osmotically active solute obeys a advection-diffusion equation in a region demarcated by a deformable membrane. The interfacial membrane allows transmembrane water flow which is determined by osmotic and mechanical pressure differences across the membrane. The numerical method is based on an immersed boundary method for fluid-structure interaction and a Cartesian grid embedded boundary method for the solute. We demonstrate our numerical algorithm with the test case of an osmotic engine, a recently proposed mechanism for cell propulsion.

The energetic cost of walking: a comparison of predictive methods.

PubMed

Kramer, Patricia Ann; Sylvester, Adam D

2011-01-01

The energy that animals devote to locomotion has been of intense interest to biologists for decades and two basic methodologies have emerged to predict locomotor energy expenditure: those based on metabolic and those based on mechanical energy. Metabolic energy approaches share the perspective that prediction of locomotor energy expenditure should be based on statistically significant proxies of metabolic function, while mechanical energy approaches, which derive from many different perspectives, focus on quantifying the energy of movement. Some controversy exists as to which mechanical perspective is "best", but from first principles all mechanical methods should be equivalent if the inputs to the simulation are of similar quality. Our goals in this paper are 1) to establish the degree to which the various methods of calculating mechanical energy are correlated, and 2) to investigate to what degree the prediction methods explain the variation in energy expenditure. We use modern humans as the model organism in this experiment because their data are readily attainable, but the methodology is appropriate for use in other species. Volumetric oxygen consumption and kinematic and kinetic data were collected on 8 adults while walking at their self-selected slow, normal and fast velocities. Using hierarchical statistical modeling via ordinary least squares and maximum likelihood techniques, the predictive ability of several metabolic and mechanical approaches were assessed. We found that all approaches are correlated and that the mechanical approaches explain similar amounts of the variation in metabolic energy expenditure. Most methods predict the variation within an individual well, but are poor at accounting for variation between individuals. Our results indicate that the choice of predictive method is dependent on the question(s) of interest and the data available for use as inputs. Although we used modern humans as our model organism, these results can be extended to other species.

Binary variable multiple-model multiple imputation to address missing data mechanism uncertainty: Application to a smoking cessation trial

PubMed Central

Siddique, Juned; Harel, Ofer; Crespi, Catherine M.; Hedeker, Donald

2014-01-01

The true missing data mechanism is never known in practice. We present a method for generating multiple imputations for binary variables that formally incorporates missing data mechanism uncertainty. Imputations are generated from a distribution of imputation models rather than a single model, with the distribution reflecting subjective notions of missing data mechanism uncertainty. Parameter estimates and standard errors are obtained using rules for nested multiple imputation. Using simulation, we investigate the impact of missing data mechanism uncertainty on post-imputation inferences and show that incorporating this uncertainty can increase the coverage of parameter estimates. We apply our method to a longitudinal smoking cessation trial where nonignorably missing data were a concern. Our method provides a simple approach for formalizing subjective notions regarding nonresponse and can be implemented using existing imputation software. PMID:24634315

Higher-order continuation for the determination of robot workspace boundaries

NASA Astrophysics Data System (ADS)

Hentz, Gauthier; Charpentier, Isabelle; Renaud, Pierre

2016-02-01

In the medical and surgical fields, robotics may be of great interest for safer and more accurate procedures. Space constraints for a robotic assistant are however strict. Therefore, roboticists study non-conventional mechanisms with advantageous size/workspace ratios. The determination of mechanism workspace, and primarily its boundaries, is thus of major importance. This Note builds on boundary equation definition, continuation and automatic differentiation to propose a general, accurate, fast and automated method for the determination of mechanism workspace. The method is illustrated with a planar RRR mechanism and a three-dimensional Orthoglide parallel mechanism.

Adaptive finite element methods for two-dimensional problems in computational fracture mechanics

NASA Technical Reports Server (NTRS)

Min, J. B.; Bass, J. M.; Spradley, L. W.

1994-01-01

Some recent results obtained using solution-adaptive finite element methods in two-dimensional problems in linear elastic fracture mechanics are presented. The focus is on the basic issue of adaptive finite element methods for validating the new methodology by computing demonstration problems and comparing the stress intensity factors to analytical results.

A Weighting Method for Assessing Between-Site Heterogeneity in Causal Mediation Mechanism

ERIC Educational Resources Information Center

Qin, Xu; Hong, Guanglei

2017-01-01

When a multisite randomized trial reveals between-site variation in program impact, methods are needed for further investigating heterogeneous mediation mechanisms across the sites. We conceptualize and identify a joint distribution of site-specific direct and indirect effects under the potential outcomes framework. A method-of-moments procedure…

Study of hepatocyte plasma membrane mechanical properties using optical trapping

NASA Astrophysics Data System (ADS)

Vedyaykin, A. D.; Morozova, N. E.; Pobegalov, G. E.; Arseniev, A. N.; Khodorkoskii, M. A.; Sabantsev, A. V.

2014-12-01

In this paper we describe the use of membrane tether formation technique which is widely used to study mechanical properties of plasma membranes. This method was successfully used for the direct measurement of parameters characterizing membranes mechanical properties (static tether tension force and effective membrane viscosity) of human hepatocytes (HepG2 hepatocellular carcinoma line). These results allow using this method in future for diagnostics of the cell membrane, evaluating the influence on the mechanical parameters of various factors, including toxins and drugs.

Assessing Learning Outcomes in Middle-Division Classical Mechanics: The Colorado Classical Mechanics and Math Methods Instrument

ERIC Educational Resources Information Center

Caballero, Marcos D.; Doughty, Leanne; Turnbull, Anna M.; Pepper, Rachel E.; Pollock, Steven J.

2017-01-01

Reliable and validated assessments of introductory physics have been instrumental in driving curricular and pedagogical reforms that lead to improved student learning. As part of an effort to systematically improve our sophomore-level classical mechanics and math methods course (CM 1) at CU Boulder, we have developed a tool to assess student…

Large Eddy Simulation of Turbulent Combustion

DTIC Science & Technology

2005-10-01

a new method to automatically generate skeletal kinetic mechanisms for surrogate fuels, using the directed relation graph method with error...propagation, was developed. These mechanisms are guaranteed to match results obtained using detailed chemistry within a user- defined accuracy for any...specified target. They can be combined together to produce adequate chemical models for surrogate fuels. A library containing skeletal mechanisms of various

Folding to Curved Surfaces: A Generalized Design Method and Mechanics of Origami-based Cylindrical Structures.

PubMed

Wang, Fei; Gong, Haoran; Chen, Xi; Chen, C Q

2016-09-14

Origami structures enrich the field of mechanical metamaterials with the ability to convert morphologically and systematically between two-dimensional (2D) thin sheets and three-dimensional (3D) spatial structures. In this study, an in-plane design method is proposed to approximate curved surfaces of interest with generalized Miura-ori units. Using this method, two combination types of crease lines are unified in one reprogrammable procedure, generating multiple types of cylindrical structures. Structural completeness conditions of the finite-thickness counterparts to the two types are also proposed. As an example of the design method, the kinematics and elastic properties of an origami-based circular cylindrical shell are analysed. The concept of Poisson's ratio is extended to the cylindrical structures, demonstrating their auxetic property. An analytical model of rigid plates linked by elastic hinges, consistent with numerical simulations, is employed to describe the mechanical response of the structures. Under particular load patterns, the circular shells display novel mechanical behaviour such as snap-through and limiting folding positions. By analysing the geometry and mechanics of the origami structures, we extend the design space of mechanical metamaterials and provide a basis for their practical applications in science and engineering.

Folding to Curved Surfaces: A Generalized Design Method and Mechanics of Origami-based Cylindrical Structures

NASA Astrophysics Data System (ADS)

Wang, Fei; Gong, Haoran; Chen, Xi; Chen, C. Q.

2016-09-01

Origami structures enrich the field of mechanical metamaterials with the ability to convert morphologically and systematically between two-dimensional (2D) thin sheets and three-dimensional (3D) spatial structures. In this study, an in-plane design method is proposed to approximate curved surfaces of interest with generalized Miura-ori units. Using this method, two combination types of crease lines are unified in one reprogrammable procedure, generating multiple types of cylindrical structures. Structural completeness conditions of the finite-thickness counterparts to the two types are also proposed. As an example of the design method, the kinematics and elastic properties of an origami-based circular cylindrical shell are analysed. The concept of Poisson’s ratio is extended to the cylindrical structures, demonstrating their auxetic property. An analytical model of rigid plates linked by elastic hinges, consistent with numerical simulations, is employed to describe the mechanical response of the structures. Under particular load patterns, the circular shells display novel mechanical behaviour such as snap-through and limiting folding positions. By analysing the geometry and mechanics of the origami structures, we extend the design space of mechanical metamaterials and provide a basis for their practical applications in science and engineering.

Optimal design of a main driving mechanism for servo punch press based on performance atlases

NASA Astrophysics Data System (ADS)

Zhou, Yanhua; Xie, Fugui; Liu, Xinjun

2013-09-01

The servomotor drive turret punch press is attracting more attentions and being developed more intensively due to the advantages of high speed, high accuracy, high flexibility, high productivity, low noise, cleaning and energy saving. To effectively improve the performance and lower the cost, it is necessary to develop new mechanisms and establish corresponding optimal design method with uniform performance indices. A new patented main driving mechanism and a new optimal design method are proposed. In the optimal design, the performance indices, i.e., the local motion/force transmission indices ITI, OTI, good transmission workspace good transmission workspace(GTW) and the global transmission indices GTIs are defined. The non-dimensional normalization method is used to get all feasible solutions in dimensional synthesis. Thereafter, the performance atlases, which can present all possible design solutions, are depicted. As a result, the feasible solution of the mechanism with good motion/force transmission performance is obtained. And the solution can be flexibly adjusted by designer according to the practical design requirements. The proposed mechanism is original, and the presented design method provides a feasible solution to the optimal design of the main driving mechanism for servo punch press.

Folding to Curved Surfaces: A Generalized Design Method and Mechanics of Origami-based Cylindrical Structures

PubMed Central

Wang, Fei; Gong, Haoran; Chen, Xi; Chen, C. Q.

2016-01-01

Origami structures enrich the field of mechanical metamaterials with the ability to convert morphologically and systematically between two-dimensional (2D) thin sheets and three-dimensional (3D) spatial structures. In this study, an in-plane design method is proposed to approximate curved surfaces of interest with generalized Miura-ori units. Using this method, two combination types of crease lines are unified in one reprogrammable procedure, generating multiple types of cylindrical structures. Structural completeness conditions of the finite-thickness counterparts to the two types are also proposed. As an example of the design method, the kinematics and elastic properties of an origami-based circular cylindrical shell are analysed. The concept of Poisson’s ratio is extended to the cylindrical structures, demonstrating their auxetic property. An analytical model of rigid plates linked by elastic hinges, consistent with numerical simulations, is employed to describe the mechanical response of the structures. Under particular load patterns, the circular shells display novel mechanical behaviour such as snap-through and limiting folding positions. By analysing the geometry and mechanics of the origami structures, we extend the design space of mechanical metamaterials and provide a basis for their practical applications in science and engineering. PMID:27624892

Hamilton's Principle and Approximate Solutions to Problems in Classical Mechanics

ERIC Educational Resources Information Center

Schlitt, D. W.

1977-01-01

Shows how to use the Ritz method for obtaining approximate solutions to problems expressed in variational form directly from the variational equation. Application of this method to classical mechanics is given. (MLH)

A new method for measuring mechanical properties of laryngeal mucosa.

PubMed

Hemler, R J; Wieneke, G H; van Riel, A M; Lebacq, J; Dejonckere, P H

2001-03-01

A study of the effect of exogenous hazardous agents or conditions on the mechanical characteristics of vocal fold mucosa should meet three methodological criteria. 1) The outer surface of the mucosa should be exposed to the agent or condition while the inner surface is exposed to a physiological environment. 2) Even slight changes in mechanical characteristics should be detected. 3) The applied strain should be within physiological ranges. To date, no such method has been described in the literature. A method meeting the listed criteria is proposed and evaluated here.

Strategies for the evaluation of DNA damage and repair mechanisms in cancer.

PubMed

Figueroa-González, Gabriela; Pérez-Plasencia, Carlos

2017-06-01

DNA lesions and the repair mechanisms that maintain the integrity of genomic DNA are important in preventing carcinogenesis and its progression. Notably, mutations in DNA repair mechanisms are associated with cancer predisposition syndromes. Additionally, these mechanisms maintain the genomic integrity of cancer cells. The majority of therapies established to treat cancer are genotoxic agents that induce DNA damage, promoting cancer cells to undergo apoptotic death. Effective methods currently exist to evaluate the diverse effects of genotoxic agents and the underlying molecular mechanisms that repair DNA lesions. The current study provides an overview of a number of methods that are available for the detection, analysis and quantification of underlying DNA repair mechanisms.

Tailored adaptation guidelines to climate change through new ways of representation

NASA Astrophysics Data System (ADS)

Innocenti, Alberto; Magni, Filippo; Maragno, Denis; Negretto, Vittore; Musco, Francesco

2017-04-01

It is becoming increasingly evident that the planning process requires a substantial modification from the complexity of challenges (eg. climate change, natural hazard, refuges, etc.) that city and territory are facing. Therefore the planning process it is become more complex, for the heterogeneous disciplines that are involved, variety of big data used and for the complexity of issues on which it must working. In order to make the project "readable", it became very important the communication during and after the process. Urban realities that are introducing the issue of climate change in their urban policies are numerous, from New York, Chicago, Toronto, Stuttgart, Vienna, London up to medium-sized Italian cities such as Padua, Bologna and Venice. In many cases they have drawn up a voluntary "planning tools" until now rarely used. This paper discuss on the project developed in partnership with the municipality of Padua (medium size city in north of Italy, more than 200.000 inhabitants). The aim of the research is to define a theoretical and methodological framework for increase medium size cities resilience to Climate Change impact and making "readable" the process using "research by design" method. The research has been developed forwarding the two main steps: analysis and project. In the first step we have been working more in an creative way, with a production of splitted static maps to make more understandable the data complexity of the innovative "vulnerability" analysis. This type of analysis can enrich and increase the level of the territorial information (using Lidar flight and ICT). The analysis is composed from sq.m. of vegetation, the height of the trees, the solar incidence, permeability of the soil, etc. (the information base required, in fact, is usually not produced for the drafting of cognitive framework of existing territorial government instruments and these informations are often not available at the municipal level). With these knowledges has been possible to design a vulnerability map needed to recognize the priority areas. Then the project phase which includes: a "tailored" proposal of new actions, tools linked to new actions and monitoring. Thank to the vulnerability analysis has been created an abacus of solution (following this logic: vulnerability > goal > target > action) tailored for the project area for counteract the effect on heat island and extreme precipitations. The challenge of creating this less conventional abacus, usually only written, was to find a new way of communicate all the adaptation actions and make it understandable, in order to be well used from decision and policy makers of the municipality. Mainly the abacus was structured with a system of symbols representing action, and to each symbols some conceptual design action. The main output of the project is the new guideline that basically has to help medium size municipality to develop their own adaptation plan.

The strength of plants: theory and experimental methods to measure the mechanical properties of stems.

PubMed

Shah, Darshil U; Reynolds, Thomas P S; Ramage, Michael H

2017-07-20

From the stems of agricultural crops to the structural trunks of trees, studying the mechanical behaviour of plant stems is critical for both commerce and science. Plant scientists are also increasingly relying on mechanical test data for plant phenotyping. Yet there are neither standardized methods nor systematic reviews of current methods for the testing of herbaceous stems. We discuss the architecture of plant stems and highlight important micro- and macrostructural parameters that need to be controlled and accounted for when designing test methodologies, or that need to be understood in order to explain observed mechanical behaviour. Then, we critically evaluate various methods to test structural properties of stems, including flexural bending (two-, three-, and four-point bending) and axial loading (tensile, compressive, and buckling) tests. Recommendations are made on best practices. This review is relevant to fundamental studies exploring plant biomechanics, mechanical phenotyping of plants, and the determinants of mechanical properties in cell walls, as well as to application-focused studies, such as in agro-breeding and forest management projects, aiming to understand deformation processes of stem structures. The methods explored here can also be extended to other elongated, rod-shaped organs (e.g. petioles, midribs, and even roots). © The Author 2017. Published by Oxford University Press on behalf of the Society for Experimental Biology. All rights reserved. For permissions, please email: journals.permissions@oup.com.

Planetary quarantine

NASA Technical Reports Server (NTRS)

1971-01-01

Methods for presterilization cleaning or decontamination of spacecraft hardware to reduce microbial load, without harming materials or spacecraft components, are investigated. Three methods were considered: (1) chemicals in liquid form, relying on physical removal as well as bacterial or bacteriostatic action; (2) chemicals used in the gaseous phase, relying on bacterial activity; and (3) mechanical cleaning relying on physical removal of organisms. These methods were evaluated in terms of their effectiveness in microbial burden reduction and compatibility with spacecraft hardware. Results show chemical methods were effective against spore microorganisms but were harmful to spacecraft materials. Mechanical methods were also effective with the degree depending upon the type of instrument employed. Mechanical methods caused problems in handling the equipment, due to vacuum pressure damaging the very thin layered materials used for shielding, and the bristles used in the process caused streaks or abrasions on some spacecraft components.

CSM research: Methods and application studies

NASA Technical Reports Server (NTRS)

Knight, Norman F., Jr.

1989-01-01

Computational mechanics is that discipline of applied science and engineering devoted to the study of physical phenomena by means of computational methods based on mathematical modeling and simulation, utilizing digital computers. The discipline combines theoretical and applied mechanics, approximation theory, numerical analysis, and computer science. Computational mechanics has had a major impact on engineering analysis and design. When applied to structural mechanics, the discipline is referred to herein as computational structural mechanics. Complex structures being considered by NASA for the 1990's include composite primary aircraft structures and the space station. These structures will be much more difficult to analyze than today's structures and necessitate a major upgrade in computerized structural analysis technology. NASA has initiated a research activity in structural analysis called Computational Structural Mechanics (CSM). The broad objective of the CSM activity is to develop advanced structural analysis technology that will exploit modern and emerging computers, such as those with vector and/or parallel processing capabilities. Here, the current research directions for the Methods and Application Studies Team of the Langley CSM activity are described.

Azulene-to-naphthalene rearrangement: the Car-Parrinello metadynamics method explores various reaction mechanisms.

PubMed

Stirling, András; Iannuzzi, Marcella; Laio, Alessandro; Parrinello, Michele

2004-10-18

We studied the thermal intramolecular and radical rearrangement of azulene to naphthalene by employing a novel metadynamics method based on Car-Parrinello molecular dynamics. We demonstrate that relatively short simulations can provide us with several possible reaction mechanisms for the rearrangement. We show that different choices of the collective coordinates can steer the reaction along different pathways, thus offering the possibility of choosing the most probable mechanism. We consider herein three intramolecular mechanisms and two radical pathways. We found the norcaradiene pathway to be the preferable intramolecular mechanism, whereas the spiran mechanism is the favored radical route. We obtained high activation energies for all the intramolecular pathways (81.5-98.6 kcal mol(-1)), whereas the radical routes have activation energies of 24-39 kcal mol(-1). The calculations have also resulted in elementary steps and intermediates not yet considered. A few attractive features of the metadynamics method in studying chemical reactions are pointed out.

Evaluation of lung and chest wall mechanics during anaesthesia using the PEEP-step method.

PubMed

Persson, P; Stenqvist, O; Lundin, S

2018-04-01

Postoperative pulmonary complications are common. Between patients there are differences in lung and chest wall mechanics. Individualised mechanical ventilation based on measurement of transpulmonary pressures would be a step forward. A previously described method evaluates lung and chest wall mechanics from a change of ΔPEEP and calculation of change in end-expiratory lung volume (ΔEELV). The aim of the present study was to validate this PEEP-step method (PSM) during general anaesthesia by comparing it with the conventional method using oesophageal pressure (PES) measurements. In 24 lung healthy subjects (BMI 18.5-32), three different sizes of PEEP steps were performed during general anaesthesia and ΔEELVs were calculated. Transpulmonary driving pressure (ΔPL) for a tidal volume equal to each ΔEELV was measured using PES measurements and compared to ΔPEEP with limits of agreement and intraclass correlation coefficients (ICC). ΔPL calculated with both methods was compared with a Bland-Altman plot. Mean differences between ΔPEEP and ΔPL were <0.15 cm H 2 O, 95% limits of agreements -2.1 to 2.0 cm H 2 O, ICC 0.6-0.83. Mean differences between ΔPL calculated by both methods were <0.2 cm H 2 O. Ratio of lung elastance and respiratory system elastance was 0.5-0.95. The large variation in mechanical properties among the lung healthy patients stresses the need for individualised ventilator settings based on measurements of lung and chest wall mechanics. The agreement between ΔPLs measured by the two methods during general anaesthesia suggests the use of the non-invasive PSM in this patient population. NCT 02830516. Copyright © 2017 The Authors. Published by Elsevier Ltd.. All rights reserved.

Methods And Systms For Analyzing The Degradation And Failure Of Mechanical Systems

DOEpatents

Jarrell, Donald B.; Sisk, Daniel R.; Hatley, Darrel D.; Kirihara, Leslie J.; Peters, Timothy J.

2005-02-08

Methods and systems for identifying, understanding, and predicting the degradation and failure of mechanical systems are disclosed. The methods include measuring and quantifying stressors that are responsible for the activation of degradation mechanisms in the machine component of interest. The intensity of the stressor may be correlated with the rate of physical degradation according to some determinable function such that a derivative relationship exists between the machine performance, degradation, and the underlying stressor. The derivative relationship may be used to make diagnostic and prognostic calculations concerning the performance and projected life of the machine. These calculations may be performed in real time to allow the machine operator to quickly adjust the operational parameters of the machinery in order to help minimize or eliminate the effects of the degradation mechanism, thereby prolonging the life of the machine. Various systems implementing the methods are also disclosed.

Resonance-Based Sparse Signal Decomposition and its Application in Mechanical Fault Diagnosis: A Review.

PubMed

Huang, Wentao; Sun, Hongjian; Wang, Weijie

2017-06-03

Mechanical equipment is the heart of industry. For this reason, mechanical fault diagnosis has drawn considerable attention. In terms of the rich information hidden in fault vibration signals, the processing and analysis techniques of vibration signals have become a crucial research issue in the field of mechanical fault diagnosis. Based on the theory of sparse decomposition, Selesnick proposed a novel nonlinear signal processing method: resonance-based sparse signal decomposition (RSSD). Since being put forward, RSSD has become widely recognized, and many RSSD-based methods have been developed to guide mechanical fault diagnosis. This paper attempts to summarize and review the theoretical developments and application advances of RSSD in mechanical fault diagnosis, and to provide a more comprehensive reference for those interested in RSSD and mechanical fault diagnosis. Followed by a brief introduction of RSSD's theoretical foundation, based on different optimization directions, applications of RSSD in mechanical fault diagnosis are categorized into five aspects: original RSSD, parameter optimized RSSD, subband optimized RSSD, integrated optimized RSSD, and RSSD combined with other methods. On this basis, outstanding issues in current RSSD study are also pointed out, as well as corresponding instructional solutions. We hope this review will provide an insightful reference for researchers and readers who are interested in RSSD and mechanical fault diagnosis.

Resonance-Based Sparse Signal Decomposition and Its Application in Mechanical Fault Diagnosis: A Review

PubMed Central

Huang, Wentao; Sun, Hongjian; Wang, Weijie

2017-01-01

Mechanical equipment is the heart of industry. For this reason, mechanical fault diagnosis has drawn considerable attention. In terms of the rich information hidden in fault vibration signals, the processing and analysis techniques of vibration signals have become a crucial research issue in the field of mechanical fault diagnosis. Based on the theory of sparse decomposition, Selesnick proposed a novel nonlinear signal processing method: resonance-based sparse signal decomposition (RSSD). Since being put forward, RSSD has become widely recognized, and many RSSD-based methods have been developed to guide mechanical fault diagnosis. This paper attempts to summarize and review the theoretical developments and application advances of RSSD in mechanical fault diagnosis, and to provide a more comprehensive reference for those interested in RSSD and mechanical fault diagnosis. Followed by a brief introduction of RSSD’s theoretical foundation, based on different optimization directions, applications of RSSD in mechanical fault diagnosis are categorized into five aspects: original RSSD, parameter optimized RSSD, subband optimized RSSD, integrated optimized RSSD, and RSSD combined with other methods. On this basis, outstanding issues in current RSSD study are also pointed out, as well as corresponding instructional solutions. We hope this review will provide an insightful reference for researchers and readers who are interested in RSSD and mechanical fault diagnosis. PMID:28587198

A Taxonomy of Coordination Mechanisms Used in Real-Time Software Based on Domain Analysis

DTIC Science & Technology

1993-12-01

real - time operating system . CMU/SEI-93-TR-34 3 1.3 Related Work Several taxonomies...coordination methods supported by a real - time operating system is presented by Ripps. The classification of the coordination methods rests upon a set...mechanisms avail- able today. The classification proposed by Ripps [Ripps 89] includes the mechanisms supported by a real - time operating system .

The Shock and Vibration Digest. Volume 18, Number 12

DTIC Science & Technology

1986-12-01

practical msthods for fracture mechanics analysis. Linear elastic methods can yield useful results. Elas- dc-plasdc methods are becoming useful with...geometry factors. Fracture mechanics analysis based on linear elastic concepts developed in the 1960s has become established during the last decade as...2) is slightly conservative [2,3]. Materials that ran be treated with linear elastic fracture mechanics usually belong in this category. No

The Mediated MIMIC Model for Understanding the Underlying Mechanism of DIF

ERIC Educational Resources Information Center

Cheng, Ying; Shao, Can; Lathrop, Quinn N.

2016-01-01

Due to its flexibility, the multiple-indicator, multiple-causes (MIMIC) model has become an increasingly popular method for the detection of differential item functioning (DIF). In this article, we propose the mediated MIMIC model method to uncover the underlying mechanism of DIF. This method extends the usual MIMIC model by including one variable…

Active subnetwork recovery with a mechanism-dependent scoring function; with application to angiogenesis and organogenesis studies

PubMed Central

2013-01-01

Background The learning active subnetworks problem involves finding subnetworks of a bio-molecular network that are active in a particular condition. Many approaches integrate observation data (e.g., gene expression) with the network topology to find candidate subnetworks. Increasingly, pathway databases contain additional annotation information that can be mined to improve prediction accuracy, e.g., interaction mechanism (e.g., transcription, microRNA, cleavage) annotations. We introduce a mechanism-based approach to active subnetwork recovery which exploits such annotations. We suggest that neighboring interactions in a network tend to be co-activated in a way that depends on the “correlation” of their mechanism annotations. e.g., neighboring phosphorylation and de-phosphorylation interactions may be more likely to be co-activated than neighboring phosphorylation and covalent bonding interactions. Results Our method iteratively learns the mechanism correlations and finds the most likely active subnetwork. We use a probabilistic graphical model with a Markov Random Field component which creates dependencies between the states (active or non-active) of neighboring interactions, that incorporates a mechanism-based component to the function. We apply a heuristic-based EM-based algorithm suitable for the problem. We validated our method’s performance using simulated data in networks downloaded from GeneGO against the same approach without the mechanism-based component, and two other existing methods. We validated our methods performance in correctly recovering (1) the true interaction states, and (2) global network properties of the original network against these other methods. We applied our method to networks generated from time-course gene expression studies in angiogenesis and lung organogenesis and validated the findings from a biological perspective against current literature. Conclusions The advantage of our mechanism-based approach is best seen in networks composed of connected regions with a large number of interactions annotated with a subset of mechanisms, e.g., a regulatory region of transcription interactions, or a cleavage cascade region. When applied to real datasets, our method recovered novel and biologically meaningful putative interactions, e.g., interactions from an integrin signaling pathway using the angiogenesis dataset, and a group of regulatory microRNA interactions in an organogenesis network. PMID:23432934

A practical iterative PID tuning method for mechanical systems using parameter chart

NASA Astrophysics Data System (ADS)

Kang, M.; Cheong, J.; Do, H. M.; Son, Y.; Niculescu, S.-I.

2017-10-01

In this paper, we propose a method of iterative proportional-integral-derivative parameter tuning for mechanical systems that possibly possess hidden mechanical resonances, using a parameter chart which visualises the closed-loop characteristics in a 2D parameter space. We employ a hypothetical assumption that the considered mechanical systems have their upper limit of the derivative feedback gain, from which the feasible region in the parameter chart becomes fairly reduced and thus the gain selection can be extremely simplified. Then, a two-directional parameter search is carried out within the feasible region in order to find the best set of parameters. Experimental results show the validity of the assumption used and the proposed parameter tuning method.

Bacteriophage vehicles for phage display: biology, mechanism, and application.

PubMed

Ebrahimizadeh, Walead; Rajabibazl, Masoumeh

2014-08-01

The phage display technique is a powerful tool for selection of various biological agents. This technique allows construction of large libraries from the antibody repertoire of different hosts and provides a fast and high-throughput selection method. Specific antibodies can be isolated based on distinctive characteristics from a library consisting of millions of members. These features made phage display technology preferred method for antibody selection and engineering. There are several phage display methods available and each has its unique merits and application. Selection of appropriate display technique requires basic knowledge of available methods and their mechanism. In this review, we describe different phage display techniques, available bacteriophage vehicles, and their mechanism.

Mechanism of the Cassie-Wenzel transition via the atomistic and continuum string methods

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

Giacomello, Alberto, E-mail: alberto.giacomello@uniroma1.it; Casciola, Carlo Massimo; Meloni, Simone, E-mail: simone.meloni@epfl.ch

2015-03-14

The string method is a general and flexible strategy to compute the most probable transition path for an activated process (rare event). We apply here the atomistic string method in the density field to the Cassie-Wenzel transition, a central problem in the field of superhydrophobicity. We discuss in detail the mechanism of wetting of a submerged hydrophobic cavity of nanometer size and its dependence on the geometry of the cavity. Furthermore, we analyze the algorithmic analogies between the continuum “interface” string method and CREaM [Giacomello et al., Phys. Rev. Lett. 109, 226102 (2012)], a method inspired by the string thatmore » allows for a faster and simpler computation of the mechanism and of the free-energy profiles of the wetting process.« less

A novel dynamic mechanical testing technique for reverse shoulder replacements.

PubMed

Dabirrahmani, Danè; Bokor, Desmond; Appleyard, Richard

2014-04-01

In vitro mechanical testing of orthopedic implants provides information regarding their mechanical performance under simulated biomechanical conditions. Current in vitro component stability testing methods for reverse shoulder implants are based on anatomical shoulder designs, which do not capture the dynamic nature of these loads. With glenoid component loosening as one of the most prevalent modes of failure in reverse shoulder replacements, it is important to establish a testing protocol with a more realistic loading regime. This paper introduces a novel method of mechanically testing reverse shoulder implants, using more realistic load magnitudes and vectors, than is currently practiced. Using a custom made jig setup within an Instron mechanical testing system, it is possible to simulate the change in magnitude and direction of the joint load during arm abduction. This method is a step towards a more realistic testing protocol for measuring reverse shoulder implant stability.

Mechanical Impact Testing: A Statistical Measurement

NASA Technical Reports Server (NTRS)

Engel, Carl D.; Herald, Stephen D.; Davis, S. Eddie

2005-01-01

In the decades since the 1950s, when NASA first developed mechanical impact testing of materials, researchers have continued efforts to gain a better understanding of the chemical, mechanical, and thermodynamic nature of the phenomenon. The impact mechanism is a real combustion ignition mechanism that needs understanding in the design of an oxygen system. The use of test data from this test method has been questioned due to lack of a clear method of application of the data and variability found between tests, material batches, and facilities. This effort explores a large database that has accumulated over a number of years and explores its overall nature. Moreover, testing was performed to determine the statistical nature of the test procedure to help establish sample size guidelines for material characterization. The current method of determining a pass/fail criterion based on either light emission or sound report or material charring is questioned.

Development of quality assurance methods for epoxy graphite prepreg

NASA Technical Reports Server (NTRS)

Chen, J. S.; Hunter, A. B.

1982-01-01

Quality assurance methods for graphite epoxy/prepregs were developed. Liquid chromatography, differential scanning calorimetry, and gel permeation chromatography were investigated. These methods were applied to a second prepreg system. The resin matrix formulation was correlated with mechanical properties. Dynamic mechanical analysis and fracture toughness methods were investigated. The chromatography and calorimetry techniques were all successfully developed as quality assurance methods for graphite epoxy prepregs. The liquid chromatography method was the most sensitive to changes in resin formulation. The were also successfully applied to the second prepreg system.

Pharmaceutical counselling about different types of tablet-splitting methods based on the results of weighing tests and mechanical development of splitting devices.

PubMed

Somogyi, O; Meskó, A; Csorba, L; Szabó, P; Zelkó, R

2017-08-30

The division of tablets and adequate methods of splitting them are a complex problem in all sectors of health care. Although tablet-splitting is often required, this procedure can be difficult for patients. Four tablets were investigated with different external features (shape, score-line, film-coat and size). The influencing effect of these features and the splitting methods was investigated according to the precision and "weight loss" of splitting techniques. All four types of tablets were halved by four methods: by hand, with a kitchen knife, with an original manufactured splitting device and with a modified tablet splitter based on a self-developed mechanical model. The mechanical parameters (harness and friability) of the products were measured during the study. The "weight loss" and precision of splitting methods were determined and compared by statistical analysis. On the basis of the results, the external features (geometry), the mechanical parameters of tablets and the mechanical structure of splitting devices can influence the "weight loss" and precision of tablet-splitting. Accordingly, a new decision-making scheme was developed for the selection of splitting methods. In addition, the skills of patients and the specialties of therapy should be considered so that pharmaceutical counselling can be more effective regarding tablet-splitting. Copyright © 2017 Elsevier B.V. All rights reserved.

Prediction of molecular crystal structures by a crystallographic QM/MM model with full space-group symmetry.

PubMed

Mörschel, Philipp; Schmidt, Martin U

2015-01-01

A crystallographic quantum-mechanical/molecular-mechanical model (c-QM/MM model) with full space-group symmetry has been developed for molecular crystals. The lattice energy was calculated by quantum-mechanical methods for short-range interactions and force-field methods for long-range interactions. The quantum-mechanical calculations covered the interactions within the molecule and the interactions of a reference molecule with each of the surrounding 12-15 molecules. The interactions with all other molecules were treated by force-field methods. In each optimization step the energies in the QM and MM shells were calculated separately as single-point energies; after adding both energy contributions, the crystal structure (including the lattice parameters) was optimized accordingly. The space-group symmetry was maintained throughout. Crystal structures with more than one molecule per asymmetric unit, e.g. structures with Z' = 2, hydrates and solvates, have been optimized as well. Test calculations with different quantum-mechanical methods on nine small organic molecules revealed that the density functional theory methods with dispersion correction using the B97-D functional with 6-31G* basis set in combination with the DREIDING force field reproduced the experimental crystal structures with good accuracy. Subsequently the c-QM/MM method was applied to nine compounds from the CCDC blind tests resulting in good energy rankings and excellent geometric accuracies.

3D hierarchical geometric modeling and multiscale FE analysis as a base for individualized medical diagnosis of bone structure.

PubMed

Podshivalov, L; Fischer, A; Bar-Yoseph, P Z

2011-04-01

This paper describes a new alternative for individualized mechanical analysis of bone trabecular structure. This new method closes the gap between the classic homogenization approach that is applied to macro-scale models and the modern micro-finite element method that is applied directly to micro-scale high-resolution models. The method is based on multiresolution geometrical modeling that generates intermediate structural levels. A new method for estimating multiscale material properties has also been developed to facilitate reliable and efficient mechanical analysis. What makes this method unique is that it enables direct and interactive analysis of the model at every intermediate level. Such flexibility is of principal importance in the analysis of trabecular porous structure. The method enables physicians to zoom-in dynamically and focus on the volume of interest (VOI), thus paving the way for a large class of investigations into the mechanical behavior of bone structure. This is one of the very few methods in the field of computational bio-mechanics that applies mechanical analysis adaptively on large-scale high resolution models. The proposed computational multiscale FE method can serve as an infrastructure for a future comprehensive computerized system for diagnosis of bone structures. The aim of such a system is to assist physicians in diagnosis, prognosis, drug treatment simulation and monitoring. Such a system can provide a better understanding of the disease, and hence benefit patients by providing better and more individualized treatment and high quality healthcare. In this paper, we demonstrate the feasibility of our method on a high-resolution model of vertebra L3. Copyright © 2010 Elsevier Inc. All rights reserved.

[Mechanical Shimming Method and Implementation for Permanent Magnet of MRI System].

PubMed

Xue, Tingqiang; Chen, Jinjun

2015-03-01

A mechanical shimming method and device for permanent magnet of MRI system has been developed to meet its stringent homogeneity requirement without time-consuming passive shimming on site, installation and adjustment efficiency has been increased.

Recent advances in reduction methods for nonlinear problems. [in structural mechanics

NASA Technical Reports Server (NTRS)

Noor, A. K.

1981-01-01

Status and some recent developments in the application of reduction methods to nonlinear structural mechanics problems are summarized. The aspects of reduction methods discussed herein include: (1) selection of basis vectors in nonlinear static and dynamic problems, (2) application of reduction methods in nonlinear static analysis of structures subjected to prescribed edge displacements, and (3) use of reduction methods in conjunction with mixed finite element models. Numerical examples are presented to demonstrate the effectiveness of reduction methods in nonlinear problems. Also, a number of research areas which have high potential for application of reduction methods are identified.

A general method for the layout of ailerons and elevators of gliders and motorplanes

NASA Technical Reports Server (NTRS)

Hiller, M. H.

1979-01-01

A method is described which allows the layout of the spatial driving mechanism of the aileron for a glider or a motorplane to be performed in a systematic manner. In particular, a prescribed input-output behavior of the mechanism can be realized by variation of individual parameters of the spatial four-bar mechanisms which constitute the entire driving mechanism. By means of a sensitivity analysis, a systematic choice of parameters is possible. At the same time the forces acting in the mechanism can be limited by imposing maximum values of the forces as secondary conditions during the variation process.

A Formal Approach to Requirements-Based Programming

NASA Technical Reports Server (NTRS)

Hinchey, Michael G.; Rash, James L.; Rouff, Christopher A.

2005-01-01

No significant general-purpose method is currently available to mechanically transform system requirements into a provably equivalent model. The widespread use of such a method represents a necessary step toward high-dependability system engineering for numerous application domains. Current tools and methods that start with a formal model of a system and mechanically produce a provably equivalent implementation are valuable but not sufficient. The "gap" unfilled by such tools and methods is that the formal models cannot be proven to be equivalent to the requirements. We offer a method for mechanically transforming requirements into a provably equivalent formal model that can be used as the basis for code generation and other transformations. This method is unique in offering full mathematical tractability while using notations and techniques that are well known and well trusted. Finally, we describe further application areas we are investigating for use of the approach.

Biomechanical analysis using FEA and experiments of a standard plate method versus three cable methods for fixing acetabular fractures with simultaneous THA.

PubMed

Aziz, Mina S R; Dessouki, Omar; Samiezadeh, Saeid; Bougherara, Habiba; Schemitsch, Emil H; Zdero, Radovan

2017-08-01

Acetabular fractures potentially account for up to half of all pelvic fractures, while pelvic fractures potentially account for over one-tenth of all human bone fractures. This is the first biomechanical study to assess acetabular fracture fixation using plates versus cables in the presence of a total hip arthroplasty, as done for the elderly. In Phase 1, finite element (FE) models compared a standard plate method versus 3 cable methods for repairing an acetabular fracture (type: anterior column plus posterior hemi-transverse) subjected to a physiological-type compressive load of 2207N representing 3 x body weight for a 75kg person during walking. FE stress maps were compared to choose the most mechanically stable cable method, i.e. lowest peak bone stress. In Phase 2, mechanical tests were then done in artificial hemipelvises to compare the standard plate method versus the optimal cable method selected from Phase 1. FE analysis results showed peak bone stresses of 255MPa (Plate method), 205MPa (Mears cable method), 250MPa (Kang cable method), and 181MPa (Mouhsine cable method). Mechanical tests then showed that the Plate method versus the Mouhsine cable method selected from Phase 1 had higher stiffness (662versus 385N/mm, p=0.001), strength (3210versus 2060N, p=0.009), and failure energy (8.8versus 6.2J, p=0.002), whilst they were statistically equivalent for interfragmentary sliding (p≥0.179) and interfragmentary gapping (p≥0.08). The Plate method had superior mechanical properties, but the Mouhsine cable method may be a reasonable alternative if osteoporosis prevents good screw thread interdigitation during plating. Copyright © 2017 IPEM. Published by Elsevier Ltd. All rights reserved.

Problems and criteria of quality improvement in end face mechanical seal rings through technological methods

NASA Astrophysics Data System (ADS)

Tarelnik, V.; Belous, A.; Antoszewski, B.; Zukov, A.

2017-08-01

In this paper are presented the recommendations for material’s selections of the mechanical seals rings and basic productive and operating requirements. The system of a directional selection of technology that ensures the required quality of working surfaces of the mechanical seals rings covers their entire life cycle. The mathematical frictional model is proposed as an instrument for calculating a linear and weighing abrasion of the mechanical seals rings and helps to improve selection’s criteria and the most rational method of strengthening.

Interrelationship of mechanical and corrosion-mechanical characteristics of type 12KhN4MF steel

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

Voronin, V.P.; Goncharov, A.F.; Maslov, V.A.

1985-11-01

Investigations presented include a comparative evaluation of the corrosionmechanical characteristics of specimens of high-strength chrome-nickelmolybdenum steel taking into consideration the different methods of melting of the original metal. A comparison of the corrosion-mechanical test results obtained with the results of acceptance tests are presented. A study of the fracture surfaces and the specimen material with the use of fractographic, macroscopic, and microscopic analyses is given. The systematization of the corrosion-mechanical test results with the use of methods of mathematical statistics are presented.

Methods of improving mechanical and biomedical properties of Ca-Si-based ceramics and scaffolds.

PubMed

Wu, Chengtie

2009-05-01

CaSiO3 ceramics and porous scaffolds are regarded as potential materials for bone tissue regeneration owing to their excellent bioactivity. However, their low mechanical strength and high dissolution limit their further biomedical application. In this report, we introduce three methods to improve the mechanical and biomedical properties of CaSiO3 ceramics and scaffolds. Positive ions and polymer modification are two promising ways to improve the mechanical and biomedical properties of CaSiO3 ceramics and scaffolds for bone tissue regeneration.

Women and postfertilization effects of birth control: consistency of beliefs, intentions and reported use.

PubMed

Dye, Huong M; Stanford, Joseph B; Alder, Stephen C; Kim, Han S; Murphy, Patricia A

2005-11-28

This study assesses the consistency of responses among women regarding their beliefs about the mechanisms of actions of birth control methods, beliefs about when human life begins, the intention to use or not use birth control methods that they believe may act after fertilization or implantation, and their reported use of specific methods. A questionnaire was administered in family practice and obstetrics and gynecology clinics in Salt Lake City, Utah, and Tulsa, Oklahoma. Participants included women ages 18-50 presenting for any reason and women under age 18 presenting for family planning or pregnancy care. Analyses were based on key questions addressing beliefs about whether specific birth control methods may act after fertilization, beliefs about when human life begins, intention to use a method that may act after fertilization, and reported use of specific methods. The questionnaire contained no information about the mechanism of action of any method of birth control. Responses were considered inconsistent if actual use contradicted intentions, if one intention contradicted another, or if intentions contradicted beliefs. Of all respondents, 38% gave consistent responses about intention to not use or to stop use of any birth control method that acted after fertilization, while 4% gave inconsistent responses. The corresponding percentages for birth control methods that work after implantation were 64% consistent and 2% inconsistent. Of all respondents, 34% reported they believed that life begins at fertilization and would not use any birth control method that acts after fertilization (a consistent response), while 3% reported they believed that life begins at fertilization but would use a birth control method that acts after fertilization (inconsistent). For specific methods of birth control, less than 1% of women gave inconsistent responses. A majority of women (68% or greater) responded accurately about the mechanism of action of condoms, abstinence, sterilization, and abortion, but a substantial percentage of women (between 19% and 57%) were uncertain about the mechanisms of action of oral contraceptives, intrauterine devices (IUDs), Depo-Provera, or natural family planning. Women who believe that life begins at fertilization may not intend to use a birth control method that could have postfertilization effects. More research is needed to understand the relative importance of postfertilization effects for women in other populations, and in relation to other properties of and priorities for birth control methods. However, many women were uncertain about the mechanisms of action of specific methods. To respect the principles of informed consent, some women may need more education about what is known and not known about the mechanisms of action of birth control methods.

A multiscale quantum mechanics/electromagnetics method for device simulations.

PubMed

Yam, ChiYung; Meng, Lingyi; Zhang, Yu; Chen, GuanHua

2015-04-07

Multiscale modeling has become a popular tool for research applying to different areas including materials science, microelectronics, biology, chemistry, etc. In this tutorial review, we describe a newly developed multiscale computational method, incorporating quantum mechanics into electronic device modeling with the electromagnetic environment included through classical electrodynamics. In the quantum mechanics/electromagnetics (QM/EM) method, the regions of the system where active electron scattering processes take place are treated quantum mechanically, while the surroundings are described by Maxwell's equations and a semiclassical drift-diffusion model. The QM model and the EM model are solved, respectively, in different regions of the system in a self-consistent manner. Potential distributions and current densities at the interface between QM and EM regions are employed as the boundary conditions for the quantum mechanical and electromagnetic simulations, respectively. The method is illustrated in the simulation of several realistic systems. In the case of junctionless field-effect transistors, transfer characteristics are obtained and a good agreement between experiments and simulations is achieved. Optical properties of a tandem photovoltaic cell are studied and the simulations demonstrate that multiple QM regions are coupled through the classical EM model. Finally, the study of a carbon nanotube-based molecular device shows the accuracy and efficiency of the QM/EM method.

Predicting photoyellowing behaviour of mechanical pulp containing papers

Treesearch

Umesh P. Agarwal

2005-01-01

It is well known that paper produced from mechanical-pulp-containing fiber furnish yellows upon exposure to light. Although the accelerated light-aging test method has been used to compare papers and predict long term performance, the reliability of the light-aging method has been questioned. Therefore, a method that can correctly predict a paper’s light stability is...

USAFSAM Review and Analysis of Radiofrequency Radiation Bioeffects Literature: Second Report.

DTIC Science & Technology

1982-05-01

10 Cellular 11 Mechanisms of interaction 12 Environmental 13 Medical applications 14 Review 15 Ecological 16 Physical methods/dosimetry 17 Other 18...APPLICATIONS List of Analyses ......... .................... 137 (14) REVIEW List of Analyses ......... .................... 138 (16) PHYSICAL METHODS/DOSIMETRY...physiological 10 Cellular 11 Mechanisms of interaction 12 Environmental 13 Medical applications 14 Review 15 Ecological 16 Physical methods/dosimetry 17

Earthquake mechanisms from linear-programming inversion of seismic-wave amplitude ratios

USGS Publications Warehouse

Julian, B.R.; Foulger, G.R.

1996-01-01

The amplitudes of radiated seismic waves contain far more information about earthquake source mechanisms than do first-motion polarities, but amplitudes are severely distorted by the effects of heterogeneity in the Earth. This distortion can be reduced greatly by using the ratios of amplitudes of appropriately chosen seismic phases, rather than simple amplitudes, but existing methods for inverting amplitude ratios are severely nonlinear and require computationally intensive searching methods to ensure that solutions are globally optimal. Searching methods are particularly costly if general (moment tensor) mechanisms are allowed. Efficient linear-programming methods, which do not suffer from these problems, have previously been applied to inverting polarities and wave amplitudes. We extend these methods to amplitude ratios, in which formulation on inequality constraint for an amplitude ratio takes the same mathematical form as a polarity observation. Three-component digital data for an earthquake at the Hengill-Grensdalur geothermal area in southwestern Iceland illustrate the power of the method. Polarities of P, SH, and SV waves, unusually well distributed on the focal sphere, cannot distinguish between diverse mechanisms, including a double couple. Amplitude ratios, on the other hand, clearly rule out the double-couple solution and require a large explosive isotropic component.

Determination of the mechanical parameters of rock mass based on a GSI system and displacement back analysis

NASA Astrophysics Data System (ADS)

Kang, Kwang-Song; Hu, Nai-Lian; Sin, Chung-Sik; Rim, Song-Ho; Han, Eun-Cheol; Kim, Chol-Nam

2017-08-01

It is very important to obtain the mechanical paramerters of rock mass for excavation design, support design, slope design and stability analysis of the underground structure. In order to estimate the mechanical parameters of rock mass exactly, a new method of combining a geological strength index (GSI) system with intelligent displacment back analysis is proposed in this paper. Firstly, average spacing of joints (d) and rock mass block rating (RBR, a new quantitative factor), surface condition rating (SCR) and joint condition factor (J c) are obtained on in situ rock masses using the scanline method, and the GSI values of rock masses are obtained from a new quantitative GSI chart. A correction method of GSI value is newly introduced by considering the influence of joint orientation and groundwater on rock mass mechanical properties, and then value ranges of rock mass mechanical parameters are chosen by the Hoek-Brown failure criterion. Secondly, on the basis of the measurement result of vault settlements and horizontal convergence displacements of an in situ tunnel, optimal parameters are estimated by combination of genetic algorithm (GA) and numerical simulation analysis using FLAC3D. This method has been applied in a lead-zinc mine. By utilizing the improved GSI quantization, correction method and displacement back analysis, the mechanical parameters of the ore body, hanging wall and footwall rock mass were determined, so that reliable foundations were provided for mining design and stability analysis.

Smoothed particle hydrodynamics method for simulating waterfall flow

NASA Astrophysics Data System (ADS)

Suwardi, M. G.; Jondri; Tarwidi, D.

2018-03-01

The existence of waterfall in many nations, such as Indonesia has a potential to develop and to fulfill the electricity demand in the nation. By utilizing mechanical flow energy of the waterfall, it would be able to generate electricity. The study of mechanical energy could be done by simulating waterfall flow using 2-D smoothed particle hydrodynamics (SPH) method. The SPH method is suitable to simulate the flow of the waterfall, because it has an advantage which could form particles movement that mimic the characteristics of fluid. In this paper, the SPH method is used to solve Navier-Stokes and continuity equation which are the main cores of fluid motion. The governing equations of fluid flow are used to obtain the acceleration, velocity, density, and position of the SPH particles as well as the completion of Leapfrog time-stepping method. With these equations, simulating a waterfall flow would be more attractive and able to complete the analysis of mechanical energy as desired. The mechanical energy that generated from the waterfall flow is calculated and analyzed based on the mass, height, and velocity of each SPH particle.

Fabrication of Continuous Microfibers Containing Magnetic Nanoparticles by a Facile Magneto-Mechanical Drawing

NASA Astrophysics Data System (ADS)

Li, Jin-Tao; Jia, Xian-Sheng; Yu, Gui-Feng; Yan, Xu; He, Xiao-Xiao; Yu, Miao; Gong, Mao-Gang; Ning, Xin; Long, Yun-Ze

2016-09-01

A facile method termed magneto-mechanical drawing is used to produce polymer composite microfibers. Compared with electrospinning and other fiber spinning methods, magneto-mechanical drawing uses magnetic force generated by a permanent magnet to draw droplets of polymer/magnetic nanoparticle suspensions, leading to fabrication of composite microfibers. In addition, because of the rotating collector, it is easy to control the fiber assembly such as fibrous array in parallel or crossed fibrous structure. The general applicability of this method has also been proved by spinning different polymers and magnetic nanoparticles. The resultant fibers exhibit good superparamagnetic behavior at room temperature and ultrahigh stretchability (~443.8 %). The results indicate that magneto-mechanical drawing is a promising technique to fabricate magnetic and stretchable microfibers and devices.

Fabrication of Continuous Microfibers Containing Magnetic Nanoparticles by a Facile Magneto-Mechanical Drawing.

PubMed

Li, Jin-Tao; Jia, Xian-Sheng; Yu, Gui-Feng; Yan, Xu; He, Xiao-Xiao; Yu, Miao; Gong, Mao-Gang; Ning, Xin; Long, Yun-Ze

2016-12-01

A facile method termed magneto-mechanical drawing is used to produce polymer composite microfibers. Compared with electrospinning and other fiber spinning methods, magneto-mechanical drawing uses magnetic force generated by a permanent magnet to draw droplets of polymer/magnetic nanoparticle suspensions, leading to fabrication of composite microfibers. In addition, because of the rotating collector, it is easy to control the fiber assembly such as fibrous array in parallel or crossed fibrous structure. The general applicability of this method has also been proved by spinning different polymers and magnetic nanoparticles. The resultant fibers exhibit good superparamagnetic behavior at room temperature and ultrahigh stretchability (~443.8 %). The results indicate that magneto-mechanical drawing is a promising technique to fabricate magnetic and stretchable microfibers and devices.

Transfer of non-Gaussian quantum states of mechanical oscillator to light

NASA Astrophysics Data System (ADS)

Filip, Radim; Rakhubovsky, Andrey A.

2015-11-01

Non-Gaussian quantum states are key resources for quantum optics with continuous-variable oscillators. The non-Gaussian states can be deterministically prepared by a continuous evolution of the mechanical oscillator isolated in a nonlinear potential. We propose feasible and deterministic transfer of non-Gaussian quantum states of mechanical oscillators to a traveling light beam, using purely all-optical methods. The method relies on only basic feasible and high-quality elements of quantum optics: squeezed states of light, linear optics, homodyne detection, and electro-optical feedforward control of light. By this method, a wide range of novel non-Gaussian states of light can be produced in the future from the mechanical states of levitating particles in optical tweezers, including states necessary for the implementation of an important cubic phase gate.

Output Error Analysis of Planar 2-DOF Five-bar Mechanism

NASA Astrophysics Data System (ADS)

Niu, Kejia; Wang, Jun; Ting, Kwun-Lon; Tao, Fen; Cheng, Qunchao; Wang, Quan; Zhang, Kaiyang

2018-03-01

Aiming at the mechanism error caused by clearance of planar 2-DOF Five-bar motion pair, the method of equivalent joint clearance of kinematic pair to virtual link is applied. The structural error model of revolute joint clearance is established based on the N-bar rotation laws and the concept of joint rotation space, The influence of the clearance of the moving pair is studied on the output error of the mechanis. and the calculation method and basis of the maximum error are given. The error rotation space of the mechanism under the influence of joint clearance is obtained. The results show that this method can accurately calculate the joint space error rotation space, which provides a new way to analyze the planar parallel mechanism error caused by joint space.

PTFE-nanocomposites structure and wear-resistance changing in various methods of structural modification

NASA Astrophysics Data System (ADS)

Mashkov, Yu K.; Ruban, A. S.; Rogachev, E. A.; Chemisenko, O. V.

2018-01-01

Conditions of polymer materials usage containing nanoelements as modifiers significantly affect the requirements for their physic-mechanical and tribological properties. However, the mechanisms of nanoparticles effect to the polymers tribotechnical properties have not been studied enough. The article aim is to analyze the results of studying polytetrafluoroethylene modified with cryptocrystalline graphite and silicon dioxide and to determine the effectiveness of the modification methods used and methods for further improving filled PTFE mechanical and tribotechnical properties. The effect of modifiers to PCM supramolecular structure was analyzed with SEM methods. The results of modifying the PCM samples surface by depositing a copper film with ion-vacuum deposition methods and changing the structural-phase composition and tribological characteristics are considered. The findings make possible to characterize the physicochemical processes under frictional interaction in metal polymer tribosystems.

Advanced image based methods for structural integrity monitoring: Review and prospects

NASA Astrophysics Data System (ADS)

Farahani, Behzad V.; Sousa, Pedro José; Barros, Francisco; Tavares, Paulo J.; Moreira, Pedro M. G. P.

2018-02-01

There is a growing trend in engineering to develop methods for structural integrity monitoring and characterization of in-service mechanical behaviour of components. The fast growth in recent years of image processing techniques and image-based sensing for experimental mechanics, brought about a paradigm change in phenomena sensing. Hence, several widely applicable optical approaches are playing a significant role in support of experiment. The current review manuscript describes advanced image based methods for structural integrity monitoring, and focuses on methods such as Digital Image Correlation (DIC), Thermoelastic Stress Analysis (TSA), Electronic Speckle Pattern Interferometry (ESPI) and Speckle Pattern Shearing Interferometry (Shearography). These non-contact full-field techniques rely on intensive image processing methods to measure mechanical behaviour, and evolve even as reviews such as this are being written, which justifies a special effort to keep abreast of this progress.

Methods of Soft Tissue Emulsification Using a Mechanism of Ultrasonic Atomization Inside Gas or Vapor Cavities and Associated Systems and Devices

NASA Technical Reports Server (NTRS)

Bailey, Michael R. (Inventor); Simon, Julianna C. (Inventor); Crum, Lawrence A. (Inventor); Khokhlova, Vera A. (Inventor); Wang, Yak-Nam (Inventor); Sapozhnikov, Oleg A. (Inventor); Khokhlova, Tatiana D. (Inventor)

2016-01-01

The present technology is directed to methods of soft tissue emulsification using a mechanism of ultrasonic atomization inside gas or vapor cavities, and associated systems and devices. In several embodiments, for example, a method of non-invasively treating tissue includes pulsing ultrasound energy from the ultrasound source toward the target site in tissue. The ultrasound source is configured to emit high intensity focused ultrasound (HIFU) waves. The target site comprises a pressure-release interface of a gas or vapor cavity located within the tissue. The method continues by generating shock waves in the tissue to induce a lesion in the tissue at the target site. The method additionally includes characterizing the lesion based on a degree of at least one of a mechanical or thermal ablation of the tissue.

Systems of fuzzy equations in structural mechanics

NASA Astrophysics Data System (ADS)

Skalna, Iwona; Rama Rao, M. V.; Pownuk, Andrzej

2008-08-01

Systems of linear and nonlinear equations with fuzzy parameters are relevant to many practical problems arising in structure mechanics, electrical engineering, finance, economics and physics. In this paper three methods for solving such equations are discussed: method for outer interval solution of systems of linear equations depending linearly on interval parameters, fuzzy finite element method proposed by Rama Rao and sensitivity analysis method. The performance and advantages of presented methods are described with illustrative examples. Extended version of the present paper can be downloaded from the web page of the UTEP [I. Skalna, M.V. Rama Rao, A. Pownuk, Systems of fuzzy equations in structural mechanics, The University of Texas at El Paso, Department of Mathematical Sciences Research Reports Series, , Texas Research Report No. 2007-01, 2007].

40 CFR 1042.230 - Engine families.

Code of Federal Regulations, 2013 CFR

2013-07-01

... example, raw-water vs. separate-circuit cooling). (3) Method of air aspiration. (4) Method of exhaust... (i.e., mechanical or electronic). (9) Application (commercial or recreational). (10) Numerical level... injection pressure. (17) The type of fuel injection system controls (i.e., mechanical or electronic). (18...

Teaching Continuum Mechanics in a Mechanical Engineering Program

ERIC Educational Resources Information Center

Liu, Yucheng

2011-01-01

This paper introduces a graduate course, continuum mechanics, which is designed for and taught to graduate students in a Mechanical Engineering (ME) program. The significance of continuum mechanics in engineering education is demonstrated and the course structure is described. Methods used in teaching this course such as topics, class…

The mechanical properties of stored red blood cells measured by a convenient microfluidic approach combining with mathematic model.

PubMed

Wang, Ying; You, Guoxing; Chen, Peipei; Li, Jianjun; Chen, Gan; Wang, Bo; Li, Penglong; Han, Dong; Zhou, Hong; Zhao, Lian

2016-03-01

The mechanical properties of red blood cells (RBCs) are critical to the rheological and hemodynamic behavior of blood. Although measurements of the mechanical properties of RBCs have been studied for many years, the existing methods, such as ektacytometry, micropipette aspiration, and microfluidic approaches, still have limitations. Mechanical changes to RBCs during storage play an important role in transfusions, and so need to be evaluated pre-transfusion, which demands a convenient and rapid detection method. We present a microfluidic approach that focuses on the mechanical properties of single cell under physiological shear flow and does not require any high-end equipment, like a high-speed camera. Using this method, the images of stretched RBCs under physical shear can be obtained. The subsequent analysis, combined with mathematic models, gives the deformability distribution, the morphology distribution, the normalized curvature, and the Young's modulus (E) of the stored RBCs. The deformability index and the morphology distribution show that the deformability of RBCs decreases significantly with storage time. The normalized curvature, which is defined as the curvature of the cell tail during stretching in flow, suggests that the surface charge of the stored RBCs decreases significantly. According to the mathematic model, which derives from the relation between shear stress and the adherent cells' extension ratio, the Young's moduli of the stored RBCs are also calculated and show significant increase with storage. Therefore, the present method is capable of representing the mechanical properties and can distinguish the mechanical changes of the RBCs during storage. The advantages of this method are the small sample needed, high-throughput, and easy-use, which make it promising for the quality monitoring of RBCs.

The impact of calcium carbonate as pore forming agent and drug entrapment method towards drug dissolution mechanism of amoxicillin trihydrate encapsulated by chitosan-methyl cellulose semi-IPN hydrogel for floating drug delivery system

NASA Astrophysics Data System (ADS)

Dewantara, Fauzi; Budianto, Emil

2018-04-01

Chitosan-methyl cellulose semi-IPN hydrogel is used as floating drug delivery system, and calcium carbonate also added as pore forming agent. The hydrogel network arranged by not only using biopolymer chitosan and methyl cellulose, but also the crosslink agent that is glutaraldehyde. Amoxicillin trihydrate entrapped into the polymer network with two different method, in situ loading and post loading. Furthermore both method has been tested for drug entrapment efficiency along with drug dissolution test, and the result for drug entrapment efficiency is in situ loading method has highest value of 100%, compared to post loading method which has value only 71%. Moreover, at the final time of drug dissolution test shows in situ loading method has value of 96% for total accumulative of drug dissolution, meanwhile post loading method has 72%. The value of drug dissolution test from both method is used for analyzing drug dissolution mechanism of amoxicillin trihydrate from hydrogel network with four mathematical drug mechanism models as parameter. The polymer network encounter destructive degradation causes by acid solution which used as dissolution medium, and the level of degradation is observed with optical microscope. However the result shows that degradation of the polymer network doesn't affect drug dissolution mechanism directly. Although the pore forming agent causes the pore inside the hydrogel network create interconnection and it was quite influential to drug dissolution mechanism. Interconnected pore is observed with Scanning Electron Microscope (SEM) and shows that the amount and area of interconnected pore inside the hydrogel network is increasing as drug dissolution goes on.

Proper body mechanics from an engineering perspective.

PubMed

Mohr, Edward G

2010-04-01

The economic viability of the manual therapy practitioner depends on the number of massages/treatments that can be given in a day or week. Fatigue or injuries can have a major impact on the income potential and could ultimately reach the point which causes the practitioner to quit the profession, and seek other, less physically demanding, employment. Manual therapy practitioners in general, and massage therapists in particular, can utilize a large variety of body postures while giving treatment to a client. The hypothesis of this paper is that there is an optimal method for applying force to the client, which maximizes the benefit to the client, and at the same time minimizes the strain and effort required by the practitioner. Two methods were used to quantifiably determine the effect of using "poor" body mechanics (Improper method) and "best" body mechanics (Proper/correct method). The first approach uses computer modeling to compare the two methods. Both postures were modeled, such that the biomechanical effects on the practitioner's elbow, shoulder, hip, knee and ankle joints could be calculated. The force applied to the client, along with the height and angle of application of the force, was held constant for the comparison. The second approach was a field study of massage practitioners (n=18) to determine their maximal force capability, again comparing methods using "Improper and Proper body mechanics". Five application methods were tested at three different application heights, using a digital palm force gauge. Results showed that there was a definite difference between the two methods, and that the use of correct body mechanics can have a large impact on the health and well being of the massage practitioner over both the short and long term. Copyright 2009 Elsevier Ltd. All rights reserved.

Systematic development of reduced reaction mechanisms for dynamic modeling

NASA Technical Reports Server (NTRS)

Frenklach, M.; Kailasanath, K.; Oran, E. S.

1986-01-01

A method for systematically developing a reduced chemical reaction mechanism for dynamic modeling of chemically reactive flows is presented. The method is based on the postulate that if a reduced reaction mechanism faithfully describes the time evolution of both thermal and chain reaction processes characteristic of a more complete mechanism, then the reduced mechanism will describe the chemical processes in a chemically reacting flow with approximately the same degree of accuracy. Here this postulate is tested by producing a series of mechanisms of reduced accuracy, which are derived from a full detailed mechanism for methane-oxygen combustion. These mechanisms were then tested in a series of reactive flow calculations in which a large-amplitude sinusoidal perturbation is applied to a system that is initially quiescent and whose temperature is high enough to start ignition processes. Comparison of the results for systems with and without convective flow show that this approach produces reduced mechanisms that are useful for calculations of explosions and detonations. Extensions and applicability to flames are discussed.

Method and apparatus for separating material

DOEpatents

Oder, Robin R.; Jamison, Russell E.

2006-10-24

An apparatus for sorting particles composed of a mixture of particles with differing physical and chemical characteristics. The apparatus includes a comminutor, a mechanism for removing particles from the inside of the comminutor which are intermediate in size between the feed to the comminutor and the product of comminution, a mechanism for either discharging particles taken from the comminutor to a reject stream or providing them to a size classification apparatus such as screening, a mechanism for returning the oversize particles to the comminutor or for discharging them to the reject stream, an electric mechanism for separating particles with an electrical force disposed adjacent to a magnet mechanism, a mechanism for providing the particles to the magnet mechanism and the electric mechanism and for providing triboelectric and capacitive charges to the particles, and a mechanism for returning one of the products of electric and magnetic separation to the comminutor while discharging the other to the reject stream. A method for sorting particles composed of a mixture of particles with differing physical and chemical characteristics.

Use of adjoint methods in the probabilistic finite element approach to fracture mechanics

NASA Technical Reports Server (NTRS)

Liu, Wing Kam; Besterfield, Glen; Lawrence, Mark; Belytschko, Ted

1988-01-01

The adjoint method approach to probabilistic finite element methods (PFEM) is presented. When the number of objective functions is small compared to the number of random variables, the adjoint method is far superior to the direct method in evaluating the objective function derivatives with respect to the random variables. The PFEM is extended to probabilistic fracture mechanics (PFM) using an element which has the near crack-tip singular strain field embedded. Since only two objective functions (i.e., mode I and II stress intensity factors) are needed for PFM, the adjoint method is well suited.

Mechanical testing of internal fixation devices: A theoretical and practical examination of current methods.

PubMed

Grant, Caroline A; Schuetz, Michael; Epari, Devakar

2015-11-26

Successful healing of long bone fractures is dependent on the mechanical environment created within the fracture, which in turn is dependent on the fixation strategy. Recent literature reports have suggested that locked plating devices are too stiff to reliably promote healing. However, in vitro testing of these devices has been inconsistent in both method of constraint and reported outcomes, making comparisons between studies and the assessment of construct stiffness problematic. Each of the methods previously used in the literature were assessed for their effect on the bending of the sample and concordant stiffness. The choice of outcome measures used in in vitro fracture studies was also assessed. Mechanical testing was conducted on seven hole locked plated constructs in each method for comparison. Based on the assessment of each method the use of spherical bearings, ball joints or similar is suggested at both ends of the sample. The use of near and far cortex movement was found to be more comprehensive and more accurate than traditional centrally calculated interfragmentary movement values; stiffness was found to be highly susceptible to the accuracy of deformation measurements and constraint method, and should only be used as a within study comparison method. The reported stiffness values of locked plate constructs from in vitro mechanical testing is highly susceptible to testing constraints and output measures, with many standard techniques overestimating the stiffness of the construct. This raises the need for further investigation into the actual mechanical behaviour within the fracture gap of these devices. Copyright © 2015 Elsevier Ltd. All rights reserved.

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

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

Dibya, Pooja Arora

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 themore » 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. Chapter 2 illustrates the methodology of the interface of the EFP method with the configuration interaction with single excitations (CIS) method to study solvent effects in excited states. Chapter 3 discusses the study of the adiabatic electron affinity of the hydroxyl radical in aqueous solution and in micro-solvated clusters using a QM/EFP method. Chapter 4 describes the study of etching and diffusion of oxygen atom on a reconstructed Si(100)-2 x 1 surface using a hybrid QM/MM embedded cluster model (SIMOMM). Chapter 4 elucidates the application of the EFP method towards the understanding of the aqueous ionization potential of Na atom. Finally, a general conclusion of this dissertation work and prospective future direction are presented in Chapter 6.« less

Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. II. Application of the local basis equation.

PubMed

Ferenczy, György G

2013-04-05

The application of the local basis equation (Ferenczy and Adams, J. Chem. Phys. 2009, 130, 134108) in mixed quantum mechanics/molecular mechanics (QM/MM) and quantum mechanics/quantum mechanics (QM/QM) methods is investigated. This equation is suitable to derive local basis nonorthogonal orbitals that minimize the energy of the system and it exhibits good convergence properties in a self-consistent field solution. These features make the equation appropriate to be used in mixed QM/MM and QM/QM methods to optimize orbitals in the field of frozen localized orbitals connecting the subsystems. Calculations performed for several properties in divers systems show that the method is robust with various choices of the frozen orbitals and frontier atom properties. With appropriate basis set assignment, it gives results equivalent with those of a related approach [G. G. Ferenczy previous paper in this issue] using the Huzinaga equation. Thus, the local basis equation can be used in mixed QM/MM methods with small size quantum subsystems to calculate properties in good agreement with reference Hartree-Fock-Roothaan results. It is shown that bond charges are not necessary when the local basis equation is applied, although they are required for the self-consistent field solution of the Huzinaga equation based method. Conversely, the deformation of the wave-function near to the boundary is observed without bond charges and this has a significant effect on deprotonation energies but a less pronounced effect when the total charge of the system is conserved. The local basis equation can also be used to define a two layer quantum system with nonorthogonal localized orbitals surrounding the central delocalized quantum subsystem. Copyright © 2013 Wiley Periodicals, Inc.

Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions

PubMed Central

2015-01-01

We parametrize a linear-scaling quantum mechanical force field called mDC for the accurate reproduction of nonbonded interactions. We provide a new benchmark database of accurate ab initio interactions between sulfur-containing molecules. A variety of nonbond databases are used to compare the new mDC method with other semiempirical, molecular mechanical, ab initio, and combined semiempirical quantum mechanical/molecular mechanical methods. It is shown that the molecular mechanical force field significantly and consistently reproduces the benchmark results with greater accuracy than the semiempirical models and our mDC model produces errors twice as small as the molecular mechanical force field. The comparisons between the methods are extended to the docking of drug candidates to the Cyclin-Dependent Kinase 2 protein receptor. We correlate the protein–ligand binding energies to their experimental inhibition constants and find that the mDC produces the best correlation. Condensed phase simulation of mDC water is performed and shown to produce O–O radial distribution functions similar to TIP4P-EW. PMID:24803856

The Energetic Cost of Walking: A Comparison of Predictive Methods

PubMed Central

Kramer, Patricia Ann; Sylvester, Adam D.

2011-01-01

Background The energy that animals devote to locomotion has been of intense interest to biologists for decades and two basic methodologies have emerged to predict locomotor energy expenditure: those based on metabolic and those based on mechanical energy. Metabolic energy approaches share the perspective that prediction of locomotor energy expenditure should be based on statistically significant proxies of metabolic function, while mechanical energy approaches, which derive from many different perspectives, focus on quantifying the energy of movement. Some controversy exists as to which mechanical perspective is “best”, but from first principles all mechanical methods should be equivalent if the inputs to the simulation are of similar quality. Our goals in this paper are 1) to establish the degree to which the various methods of calculating mechanical energy are correlated, and 2) to investigate to what degree the prediction methods explain the variation in energy expenditure. Methodology/Principal Findings We use modern humans as the model organism in this experiment because their data are readily attainable, but the methodology is appropriate for use in other species. Volumetric oxygen consumption and kinematic and kinetic data were collected on 8 adults while walking at their self-selected slow, normal and fast velocities. Using hierarchical statistical modeling via ordinary least squares and maximum likelihood techniques, the predictive ability of several metabolic and mechanical approaches were assessed. We found that all approaches are correlated and that the mechanical approaches explain similar amounts of the variation in metabolic energy expenditure. Most methods predict the variation within an individual well, but are poor at accounting for variation between individuals. Conclusion Our results indicate that the choice of predictive method is dependent on the question(s) of interest and the data available for use as inputs. Although we used modern humans as our model organism, these results can be extended to other species. PMID:21731693

Estimating Durability of Reinforced Concrete

NASA Astrophysics Data System (ADS)

Varlamov, A. A.; Shapovalov, E. L.; Gavrilov, V. B.

2017-11-01

In this article we propose to use the methods of fracture mechanics to evaluate concrete durability. To evaluate concrete crack resistance characteristics of concrete directly in the structure in order to implement the methods of fracture mechanics, we have developed special methods. Various experimental studies have been carried out to determine the crack resistance characteristics and the concrete modulus of elasticity during its operating. A comparison was carried out for the results obtained with the use of the proposed methods and those obtained with the standard methods for determining the concrete crack resistance characteristics.

On the Use of Accelerated Aging Methods for Screening High Temperature Polymeric Composite Materials

NASA Technical Reports Server (NTRS)

Gates, Thomas S.; Grayson, Michael A.

1999-01-01

A rational approach to the problem of accelerated testing of high temperature polymeric composites is discussed. The methods provided are considered tools useful in the screening of new materials systems for long-term application to extreme environments that include elevated temperature, moisture, oxygen, and mechanical load. The need for reproducible mechanisms, indicator properties, and real-time data are outlined as well as the methodologies for specific aging mechanisms.

Applications and assessment of QM:QM electronic embedding using generalized asymmetric Mulliken atomic charges.

PubMed

Parandekar, Priya V; Hratchian, Hrant P; Raghavachari, Krishnan

2008-10-14

Hybrid QM:QM (quantum mechanics:quantum mechanics) and QM:MM (quantum mechanics:molecular mechanics) methods are widely used to calculate the electronic structure of large systems where a full quantum mechanical treatment at a desired high level of theory is computationally prohibitive. The ONIOM (our own N-layer integrated molecular orbital molecular mechanics) approximation is one of the more popular hybrid methods, where the total molecular system is divided into multiple layers, each treated at a different level of theory. In a previous publication, we developed a novel QM:QM electronic embedding scheme within the ONIOM framework, where the model system is embedded in the external Mulliken point charges of the surrounding low-level region to account for the polarization of the model system wave function. Therein, we derived and implemented a rigorous expression for the embedding energy as well as analytic gradients that depend on the derivatives of the external Mulliken point charges. In this work, we demonstrate the applicability of our QM:QM method with point charge embedding and assess its accuracy. We study two challenging systems--zinc metalloenzymes and silicon oxide cages--and demonstrate that electronic embedding shows significant improvement over mechanical embedding. We also develop a modified technique for the energy and analytic gradients using a generalized asymmetric Mulliken embedding method involving an unequal splitting of the Mulliken overlap populations to offer improvement in situations where the Mulliken charges may be deficient.

Characterization of a polyvinyl alcohol-hydrogel artificial articular cartilage prepared by injection molding.

PubMed

Kobayashi, Masanori; Oka, Masanori

2004-01-01

We have developed a hip hemi-arthroplasty using polyvinyl alcohol-hydrogel (PVA-H) as the treatment for hip joint disorders in which the lesion is limited to the joint surface. In previous studies, we characterized the biocompatibility and the mechanical properties of PVA-H as an arthroplasty material. To fix PVA-H firmly to the bone, we have devised an implant composed of PVA-H and porous titanium fiber mesh (TFM). However, because of poor infiltration of the PVA solution into the pores of the TFM when using the low temperature crystallization method, the strength of the PVA-H-TFM interface was insufficient. Consequently, the infiltration method was improved by adopting high-pressure injection molding. With this improved method, the bonding strength of the interface increased remarkably. However, as this injection molding requires high temperature, various mechanical properties of the PVA-H might change with this treatment in comparison with the previous method. The purpose of this study was to investigate the effect of high temperature treatment on the mechanical properties of PVA-H as artificial articular cartilage, the tensile test and friction test were performed about new PVA-H. The results showed no significant mechanical deterioration of the PVA-H. This certified that the injection-molding method did not induce the change of the mechanical properties of PVA-H and indicated the potential of hemi-arthroplasty using PVA-H by this method in the future.

Histotripsy Methods in Mechanical Disintegration of Tissue: Toward Clinical Applications

PubMed Central

Khokhlova, VA; Fowlkes, JB; Roberts, WW; Schade, GR; Xu, Z; Khokhlova, TD; Hall, TL; Maxwell, AD; Wang, YN; Cain, CA

2015-01-01

Purpose In high intensity focused ultrasound (HIFU) therapy, an ultrasound beam is focused within the body to locally affect the targeted site without damaging intervening tissues. The most common HIFU regime is thermal ablation. Recently, there has been increasing interest in generating purely mechanical lesions in tissue (histotripsy). This paper provides an overview of several studies on the development of histotripsy methods toward clinical applications. Material and Methods Two histotripsy approaches and examples of their applications are presented. In one approach, sequences of high-amplitude, short (microsecond-long), focused ultrasound pulses periodically produce dense, energetic bubble clouds that mechanically disintegrate tissue. In an alternative approach, longer (millisecond-long) pulses with shock fronts generate boiling bubbles and the interaction of shock fronts with the resulting vapor cavity causes tissue disintegration. Results Recent pre-clinical studies on histotripsy are reviewed for treating benign prostatic hyperplasia (BPH), liver and kidney tumors, kidney stone fragmentation, enhancing antitumor immune response, and tissue decellularization for regenerative medicine applications. Potential clinical advantages of the histotripsy methods are discussed. Conclusions Histotripsy methods can be used to mechanically ablate a wide variety of tissues, whilst selectivity sparing structures such as large vessels. Both ultrasound and MR imaging can be used for targeting and monitoring the treatment in real time. Although the two approaches utilize different mechanisms for tissue disintegration, both have many of the same advantages and offer a promising alternative method of noninvasive surgery. PMID:25707817

Computational Methods for Structural Mechanics and Dynamics

NASA Technical Reports Server (NTRS)

Stroud, W. Jefferson (Editor); Housner, Jerrold M. (Editor); Tanner, John A. (Editor); Hayduk, Robert J. (Editor)

1989-01-01

Topics addressed include: transient dynamics; transient finite element method; transient analysis in impact and crash dynamic studies; multibody computer codes; dynamic analysis of space structures; multibody mechanics and manipulators; spatial and coplanar linkage systems; flexible body simulation; multibody dynamics; dynamical systems; and nonlinear characteristics of joints.

Use of a region of the visible and near infrared spectrum to predict mechanical properties of wet wood and standing trees

DOEpatents

Meglen, Robert R.; Kelley, Stephen S.

2003-01-01

In a method for determining the dry mechanical strength for a green wood, the improvement comprising: (a) illuminating a surface of the wood to be determined with a reduced range of wavelengths in the VIS-NIR spectra 400 to 1150 nm, said wood having a green moisture content; (b) analyzing the surface of the wood using a spectrometric method, the method generating a first spectral data of a reduced range of wavelengths in VIS-NIR spectra; and (c) using a multivariate analysis technique to predict the mechanical strength of green wood when dry by comparing the first spectral data with a calibration model, the calibration model comprising a second spectrometric method of spectral data of a reduced range of wavelengths in VIS-NIR spectra obtained from a reference wood having a green moisture content, the second spectral being correlated with a known mechanical strength analytical result obtained from the reference wood when dried and a having a dry moisture content.

Towards mechanism-based simulation of impact damage using exascale computing

NASA Astrophysics Data System (ADS)

Shterenlikht, Anton; Margetts, Lee; McDonald, Samuel; Bourne, Neil K.

2017-01-01

Over the past 60 years, the finite element method has been very successful in modelling deformation in engineering structures. However the method requires the definition of constitutive models that represent the response of the material to applied loads. There are two issues. Firstly, the models are often difficult to define. Secondly, there is often no physical connection between the models and the mechanisms that accommodate deformation. In this paper, we present a potentially disruptive two-level strategy which couples the finite element method at the macroscale with cellular automata at the mesoscale. The cellular automata are used to simulate mechanisms, such as crack propagation. The stress-strain relationship emerges as a continuum mechanics scale interpretation of changes at the micro- and meso-scales. Iterative two-way updating between the cellular automata and finite elements drives the simulation forward as the material undergoes progressive damage at high strain rates. The strategy is particularly attractive on large-scale computing platforms as both methods scale well on tens of thousands of CPUs.

Women and postfertilization effects of birth control: consistency of beliefs, intentions and reported use

PubMed Central

Dye, Huong M; Stanford, Joseph B; Alder, Stephen C; Kim, Han S; Murphy, Patricia A

2005-01-01

Background This study assesses the consistency of responses among women regarding their beliefs about the mechanisms of actions of birth control methods, beliefs about when human life begins, the intention to use or not use birth control methods that they believe may act after fertilization or implantation, and their reported use of specific methods. Methods A questionnaire was administered in family practice and obstetrics and gynecology clinics in Salt Lake City, Utah, and Tulsa, Oklahoma. Participants included women ages 18–50 presenting for any reason and women under age 18 presenting for family planning or pregnancy care. Analyses were based on key questions addressing beliefs about whether specific birth control methods may act after fertilization, beliefs about when human life begins, intention to use a method that may act after fertilization, and reported use of specific methods. The questionnaire contained no information about the mechanism of action of any method of birth control. Responses were considered inconsistent if actual use contradicted intentions, if one intention contradicted another, or if intentions contradicted beliefs. Results Of all respondents, 38% gave consistent responses about intention to not use or to stop use of any birth control method that acted after fertilization, while 4% gave inconsistent responses. The corresponding percentages for birth control methods that work after implantation were 64% consistent and 2% inconsistent. Of all respondents, 34% reported they believed that life begins at fertilization and would not use any birth control method that acts after fertilization (a consistent response), while 3% reported they believed that life begins at fertilization but would use a birth control method that acts after fertilization (inconsistent). For specific methods of birth control, less than 1% of women gave inconsistent responses. A majority of women (68% or greater) responded accurately about the mechanism of action of condoms, abstinence, sterilization, and abortion, but a substantial percentage of women (between 19% and 57%) were uncertain about the mechanisms of action of oral contraceptives, intrauterine devices (IUDs), Depo-Provera, or natural family planning. Conclusion Women who believe that life begins at fertilization may not intend to use a birth control method that could have postfertilization effects. More research is needed to understand the relative importance of postfertilization effects for women in other populations, and in relation to other properties of and priorities for birth control methods. However, many women were uncertain about the mechanisms of action of specific methods. To respect the principles of informed consent, some women may need more education about what is known and not known about the mechanisms of action of birth control methods. PMID:16313677

Systems and Methods for Implementing Bulk Metallic Glass-Based Macroscale Compliant Mechanisms

NASA Technical Reports Server (NTRS)

Hofmann, Douglas C. (Inventor); Agnes, Gregory (Inventor)

2017-01-01

Systems and methods in accordance with embodiments of the invention implement bulk metallic glass-based macroscale compliant mechanisms. In one embodiment, a bulk metallic glass-based macroscale compliant mechanism includes: a flexible member that is strained during the normal operation of the compliant mechanism; where the flexible member has a thickness of 0.5 mm; where the flexible member comprises a bulk metallic glass-based material; and where the bulk metallic glass-based material can survive a fatigue test that includes 1000 cycles under a bending loading mode at an applied stress to ultimate strength ratio of 0.25.

Mechanical Kerr nonlinearities due to bipolar optical forces between deformable silicon waveguides.

PubMed

Ma, Jing; Povinelli, Michelle L

2011-05-23

We use an analytical method based on the perturbation of effective index at fixed frequency to calculate optical forces between silicon waveguides. We use the method to investigate the mechanical Kerr effect in a coupled-waveguide system with bipolar forces. We find that a positive mechanical Kerr coefficient results from either an attractive or repulsive force. An enhanced mechanical Kerr coefficient several orders of magnitude larger than the intrinsic Kerr coefficient is obtained in waveguides for which the optical mode approaches the air light line, given appropriate design of the waveguide dimensions.

Joint Inversion of Source Location and Source Mechanism of Induced Microseismics

NASA Astrophysics Data System (ADS)

Liang, C.

2014-12-01

Seismic source mechanism is a useful property to indicate the source physics and stress and strain distribution in regional, local and micro scales. In this study we jointly invert source mechanisms and locations for microseismics induced in fluid fracturing treatment in the oil and gas industry. For the events that are big enough to see waveforms, there are quite a few techniques can be applied to invert the source mechanism including waveform inversion, first polarity inversion and many other methods and variants based on these methods. However, for events that are too small to identify in seismic traces such as the microseismics induced by the fluid fracturing in the Oil and Gas industry, a source scanning algorithms (SSA for short) with waveform stacking are usually applied. At the same time, a joint inversion of location and source mechanism are possible but at a cost of high computation budget. The algorithm is thereby called Source Location and Mechanism Scanning Algorithm, SLMSA for short. In this case, for given velocity structure, all possible combinations of source locations (X,Y and Z) and source mechanism (Strike, Dip and Rake) are used to compute travel-times and polarities of waveforms. Correcting Normal moveout times and polarities, and stacking all waveforms, the (X, Y, Z , strike, dip, rake) combination that gives the strongest stacking waveform is identified as the solution. To solve the problem of high computation problem, CPU-GPU programing is applied. Numerical datasets are used to test the algorithm. The SLMSA has also been applied to a fluid fracturing datasets and reveal several advantages against the location only method: (1) for shear sources, the source only program can hardly locate them because of the canceling out of positive and negative polarized traces, but the SLMSA method can successfully pick up those events; (2) microseismic locations alone may not be enough to indicate the directionality of micro-fractures. The statistics of source mechanisms can certainly provide more knowledges on the orientation of fractures; (3) in our practice, the joint inversion method almost always yield more events than the source only method and for those events that are also picked by the SSA method, the stacking power of SLMSA are always higher than the ones obtained in SSA.

Methodologies in determining mechanical properties of thin films using nanoindentation

NASA Astrophysics Data System (ADS)

Han, Seung Min Jane

Thin films are critical components of microelectronic and MEMS devices, and evaluating their mechanical properties is of current interest. As the dimensions of the devices become smaller and smaller, however, understanding the mechanical properties of materials at sub-micron length scales becomes more challenging. The conventional methods for evaluating strengths of materials in bulk form cannot be applied, and new methodologies are required for accurately evaluating mechanical properties of thin films. In this work, development of methodologies using the nanoindenter was pursued in three parts: (1) creation of a new method for extracting thin film hardness, (2) use of combinatorial methods for determining compositions with desired mechanical properties, and (3) use of microcompression testing of sub-micron sized pillars to understand plasticity in Al-Sc multilayers. The existing nanoindentation hardness model by Oliver & Pharr is unable to accurately determine the hardness of thin films on substrates with an elastic mismatch. Thus, a new method of analysis for extracting thin film hardness from film/substrate systems, that eliminates the effect of elastic mismatch of the underlying substrate, surface roughness, and also pile-up/sink-in, is needed. Such a method was developed in the first part of this study. The feasibility of using the nanoindentation hardness together with combinatorial methods to efficiently scan through mechanical properties of Ti-Al metallic alloys was examined in the second part of this study. The combinatorial approach provides an efficient method that can be used to determine alloy compositions that might merit further exploration and development as bulk materials. Finally, the mechanical properties of Al-Al3Sc multilayers with bilayer periods ranging from 6-100 nm were examined using microcompression. The sub-micron sized pillars were prepared using the focused ion beam (FIB) and compression tested with the flat tip of the nanoindenter. The measured yield strengths show the trend of increasing strength with decreasing bilayer period, and agree with the nanoindentation hardness results using the suitable Tabor correction factor. Strain softening was observed at large strains, and a new model for the true stress and true strain was developed to account for the inhomogeneous deformation geometry.

Møller-Plesset perturbation theory gradient in the generalized hybrid orbital quantum mechanical and molecular mechanical method

NASA Astrophysics Data System (ADS)

Jung, Jaewoon; Sugita, Yuji; Ten-no, S.

2010-02-01

An analytic gradient expression is formulated and implemented for the second-order Møller-Plesset perturbation theory (MP2) based on the generalized hybrid orbital QM/MM method. The method enables us to obtain an accurate geometry at a reasonable computational cost. The performance of the method is assessed for various isomers of alanine dipepetide. We also compare the optimized structures of fumaramide-derived [2]rotaxane and cAMP-dependent protein kinase with experiment.

Method and apparatus for calibrating a linear variable differential transformer

DOEpatents

Pokrywka, Robert J [North Huntingdon, PA

2005-01-18

A calibration apparatus for calibrating a linear variable differential transformer (LVDT) having an armature positioned in au LVDT armature orifice, and the armature able to move along an axis of movement. The calibration apparatus includes a heating mechanism with an internal chamber, a temperature measuring mechanism for measuring the temperature of the LVDT, a fixture mechanism with an internal chamber for at least partially accepting the LVDT and for securing the LVDT within the heating mechanism internal chamber, a moving mechanism for moving the armature, a position measurement mechanism for measuring the position of the armature, and an output voltage measurement mechanism. A method for calibrating an LVDT, including the steps of: powering the LVDT; heating the LVDT to a desired temperature; measuring the position of the armature with respect to the armature orifice; and measuring the output voltage of the LVDT.

A Mechanical Lattice Aid for Crystallography Teaching.

ERIC Educational Resources Information Center

Amezcua-Lopez, J.; Cordero-Borboa, A. E.

1988-01-01

Introduces a 3-dimensional mechanical lattice with adjustable telescoping mechanisms. Discusses the crystalline state, the 14 Bravais lattices, operational principles of the mechanical lattice, construction methods, and demonstrations in classroom. Provides lattice diagrams, schemes of the lattice, and various pictures of the lattice. (YP)

Mechanics analysis of the multi-point-load process for the thin film solar cell

NASA Astrophysics Data System (ADS)

Wang, Zhiming; Wei, Guangpu; Gong, Zhengbang

2008-02-01

The main element of thin film solar cell is silicon. Because of the special mechanical characteristic of silicon, the method of loading pressure on the thin film solar cell and the value of pressure is the key problem which must be solved during the manufacturing of thin film solar cell. This paper describes the special mechanical characteristic of silicon, discussed the test method overall; value of pressure on thin film solar cell; the elements and the method of load by ANSYS finite element, according to these theory analysis, we obtained the key conclusion in the actual operation, these result have a great meaning in industry.

Off-axis mirror fabrication from spherical surfaces under mechanical stress

NASA Astrophysics Data System (ADS)

Izazaga-Pérez, R.; Aguirre-Aguirre, D.; Percino-Zacarías, M. E.; Granados-Agustín, Fermin-Salomon

2013-09-01

The preliminary results in the fabrication of off-axis optical surfaces are presented. The propose using the conventional polishing method and with the surface under mechanical stress at its edges. It starts fabricating a spherical surface using ZERODUR® optical glass with the conventional polishing method, the surface is deformed by applying tension and/or compression at the surface edges using a specially designed mechanical mount. To know the necessary deformation, the interferogram of the deformed surface is analyzed in real time with a ZYGO® Mark II Fizeau type interferometer, the mechanical stress is applied until obtain the inverse interferogram associated to the off-axis surface that we need to fabricate. Polishing process is carried out again until obtain a spherical surface, then mechanical stress in the edges are removed and compares the actual interferogram with the theoretical associated to the off-axis surface. To analyze the resulting interferograms of the surface we used the phase shifting analysis method by using a piezoelectric phase-shifter and Durango® interferometry software from Diffraction International™.

Human swallowing simulation based on videofluorography images using Hamiltonian MPS method

NASA Astrophysics Data System (ADS)

Kikuchi, Takahiro; Michiwaki, Yukihiro; Kamiya, Tetsu; Toyama, Yoshio; Tamai, Tasuku; Koshizuka, Seiichi

2015-09-01

In developed nations, swallowing disorders and aspiration pneumonia have become serious problems. We developed a method to simulate the behavior of the organs involved in swallowing to clarify the mechanisms of swallowing and aspiration. The shape model is based on anatomically realistic geometry, and the motion model utilizes forced displacements based on realistic dynamic images to reflect the mechanisms of human swallowing. The soft tissue organs are modeled as nonlinear elastic material using the Hamiltonian MPS method. This method allows for stable simulation of the complex swallowing movement. A penalty method using metaballs is employed to simulate contact between organ walls and smooth sliding along the walls. We performed four numerical simulations under different analysis conditions to represent four cases of swallowing, including a healthy volunteer and a patient with a swallowing disorder. The simulation results were compared to examine the epiglottic downfolding mechanism, which strongly influences the risk of aspiration.

Automated installation methods for photovoltaic arrays

NASA Astrophysics Data System (ADS)

Briggs, R.; Daniels, A.; Greenaway, R.; Oster, J., Jr.; Racki, D.; Stoeltzing, R.

1982-11-01

Since installation expenses constitute a substantial portion of the cost of a large photovoltaic power system, methods for reduction of these costs were investigated. The installation of the photovoltaic arrays includes all areas, starting with site preparation (i.e., trenching, wiring, drainage, foundation installation, lightning protection, grounding and installation of the panel) and concluding with the termination of the bus at the power conditioner building. To identify the optimum combination of standard installation procedures and automated/mechanized techniques, the installation process was investigated including the equipment and hardware available, the photovoltaic array structure systems and interfaces, and the array field and site characteristics. Preliminary designs of hardware for both the standard installation method, the automated/mechanized method, and a mix of standard installation procedures and mechanized procedures were identified to determine which process effectively reduced installation costs. In addition, costs associated with each type of installation method and with the design, development and fabrication of new installation hardware were generated.

Requirements to Design to Code: Towards a Fully Formal Approach to Automatic Code Generation

NASA Technical Reports Server (NTRS)

Hinchey, Michael G.; Rash, James L.; Rouff, Christopher A.

2004-01-01

A general-purpose method to mechanically transform system requirements into a provably equivalent model has yet to appear. Such a method represents a necessary step toward high-dependability system engineering for numerous possible application domains, including sensor networks and autonomous systems. Currently available tools and methods that start with a formal model of a system and mechanically produce a provably equivalent implementation are valuable but not sufficient. The gap that current tools and methods leave unfilled is that their formal models cannot be proven to be equivalent to the system requirements as originated by the customer. For the classes of systems whose behavior can be described as a finite (but significant) set of scenarios, we offer a method for mechanically transforming requirements (expressed in restricted natural language, or in other appropriate graphical notations) into a provably equivalent formal model that can be used as the basis for code generation and other transformations.

Traffic Sign Detection Based on Biologically Visual Mechanism

NASA Astrophysics Data System (ADS)

Hu, X.; Zhu, X.; Li, D.

2012-07-01

TSR (Traffic sign recognition) is an important problem in ITS (intelligent traffic system), which is being paid more and more attention for realizing drivers assisting system and unmanned vehicle etc. TSR consists of two steps: detection and recognition, and this paper describe a new traffic sign detection method. The design principle of the traffic sign is comply with the visual attention mechanism of human, so we propose a method using visual attention mechanism to detect traffic sign ,which is reasonable. In our method, the whole scene will firstly be analyzed by visual attention model to acquire the area where traffic signs might be placed. And then, these candidate areas will be analyzed according to the shape characteristics of the traffic sign to detect traffic signs. In traffic sign detection experiments, the result shows the proposed method is effectively and robust than other existing saliency detection method.

A Galerkin discretisation-based identification for parameters in nonlinear mechanical systems

NASA Astrophysics Data System (ADS)

Liu, Zuolin; Xu, Jian

2018-04-01

In the paper, a new parameter identification method is proposed for mechanical systems. Based on the idea of Galerkin finite-element method, the displacement over time history is approximated by piecewise linear functions, and the second-order terms in model equation are eliminated by integrating by parts. In this way, the lost function of integration form is derived. Being different with the existing methods, the lost function actually is a quadratic sum of integration over the whole time history. Then for linear or nonlinear systems, the optimisation of the lost function can be applied with traditional least-squares algorithm or the iterative one, respectively. Such method could be used to effectively identify parameters in linear and arbitrary nonlinear mechanical systems. Simulation results show that even under the condition of sparse data or low sampling frequency, this method could still guarantee high accuracy in identifying linear and nonlinear parameters.

Towards an Automated Development Methodology for Dependable Systems with Application to Sensor Networks

NASA Technical Reports Server (NTRS)

Hinchey, Michael G.; Rash, James L.; Rouff, Christopher A.

2005-01-01

A general-purpose method to mechanically transform system requirements into a probably equivalent model has yet to appeal: Such a method represents a necessary step toward high-dependability system engineering for numerous possible application domains, including sensor networks and autonomous systems. Currently available tools and methods that start with a formal model of a system and mechanically produce a probably equivalent implementation are valuable but not su8cient. The "gap" unfilled by such tools and methods is that their. formal models cannot be proven to be equivalent to the system requirements as originated by the customel: For the classes of systems whose behavior can be described as a finite (but significant) set of scenarios, we offer a method for mechanically transforming requirements (expressed in restricted natural language, or in other appropriate graphical notations) into a probably equivalent formal model that can be used as the basis for code generation and other transformations.

Application of high level wavefunction methods in quantum mechanics/molecular mechanics hybrid schemes.

PubMed

Mata, Ricardo A

2010-05-21

In this Perspective, several developments in the field of quantum mechanics/molecular mechanics (QM/MM) approaches are reviewed. Emphasis is placed on the use of correlated wavefunction theory and new state of the art methods for the treatment of large quantum systems. Until recently, computational chemistry approaches to large/complex chemical problems have seldom been considered as tools for quantitative predictions. However, due to the tremendous development of computational resources and new quantum chemical methods, it is nowadays possible to describe the electronic structure of biomolecules at levels of theory which a decade ago were only possible for system sizes of up to 20 atoms. These advances are here outlined in the context of QM/MM. The article concludes with a short outlook on upcoming developments and possible bottlenecks for future applications.

Chemical reaction of hexagonal boron nitride and graphite nanoclusters in mechanical milling systems

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

Muramatsu, Y.; Grush, M.; Callcott, T.A.

1997-04-01

Synthesis of boron-carbon-nitride (BCN) hybrid alloys has been attempted extensively by many researchers because the BCN alloys are considered an extremely hard material called {open_quotes}super diamond,{close_quotes} and the industrial application for wear-resistant materials is promising. A mechanical alloying (MA) method of hexagonal boron nitride (h-BN) with graphite has recently been studied to explore the industrial synthesis of the BCN alloys. To develop the MA method for the BCN alloy synthesis, it is necessary to confirm the chemical reaction processes in the mechanical milling systems and to identify the reaction products. Therefore, the authors have attempted to confirm the chemical reactionmore » process of the h-BN and graphite in mechanical milling systems using x-ray absorption near edge structure (XANES) methods.« less

Identifying the Oscillatory Mechanism of the Glucose Oxidase-Catalase Coupled Enzyme System.

PubMed

Muzika, František; Jurašek, Radovan; Schreiberová, Lenka; Radojković, Vuk; Schreiber, Igor

2017-10-12

We provide experimental evidence of periodic and aperiodic oscillations in an enzymatic system of glucose oxidase-catalase in a continuous-flow stirred reactor coupled by a membrane with a continuous-flow reservoir supplied with hydrogen peroxide. To describe such dynamics, we formulate a detailed mechanism based on partial results in the literature. Finally, we introduce a novel method for estimation of unknown kinetic parameters. The method is based on matching experimental data at an oscillatory instability with stoichiometric constraints of the mechanism formulated by applying the stability theory of reaction networks. This approach has been used to estimate rate coefficients in the catalase part of the mechanism. Remarkably, model simulations show good agreement with the observed oscillatory dynamics, including apparently chaotic intermittent behavior. Our method can be applied to any reaction system with an experimentally observable dynamical instability.

Imaging Action Potential in Single Mammalian Neurons by Tracking the Accompanying Sub-Nanometer Mechanical Motion.

PubMed

Yang, Yunze; Liu, Xian-Wei; Wang, Hui; Yu, Hui; Guan, Yan; Wang, Shaopeng; Tao, Nongjian

2018-03-28

Action potentials in neurons have been studied traditionally by intracellular electrophysiological recordings and more recently by the fluorescence detection methods. Here we describe a label-free optical imaging method that can measure mechanical motion in single cells with a sub-nanometer detection limit. Using the method, we have observed sub-nanometer mechanical motion accompanying the action potential in single mammalian neurons by averaging the repeated action potential spikes. The shape and width of the transient displacement are similar to those of the electrically recorded action potential, but the amplitude varies from neuron to neuron, and from one region of a neuron to another, ranging from 0.2-0.4 nm. The work indicates that action potentials may be studied noninvasively in single mammalian neurons by label-free imaging of the accompanying sub-nanometer mechanical motion.

Quantum Mechanical Modeling: A Tool for the Understanding of Enzyme Reactions

PubMed Central

Náray-Szabó, Gábor; Oláh, Julianna; Krámos, Balázs

2013-01-01

Most enzyme reactions involve formation and cleavage of covalent bonds, while electrostatic effects, as well as dynamics of the active site and surrounding protein regions, may also be crucial. Accordingly, special computational methods are needed to provide an adequate description, which combine quantum mechanics for the reactive region with molecular mechanics and molecular dynamics describing the environment and dynamic effects, respectively. In this review we intend to give an overview to non-specialists on various enzyme models as well as established computational methods and describe applications to some specific cases. For the treatment of various enzyme mechanisms, special approaches are often needed to obtain results, which adequately refer to experimental data. As a result of the spectacular progress in the last two decades, most enzyme reactions can be quite precisely treated by various computational methods. PMID:24970187

Application of a self-compensation mechanism to a rotary-laser scanning measurement system

NASA Astrophysics Data System (ADS)

Guo, Siyang; Lin, Jiarui; Ren, Yongjie; Shi, Shendong; Zhu, Jigui

2017-11-01

In harsh environmental conditions, the relative orientations of transmitters of rotary-laser scanning measuring systems are easily influenced by low-frequency vibrations or creep deformation of the support structure. A self-compensation method that counters this problem is presented. This method is based on an improved workshop Measurement Positioning System (wMPS) with inclinometer-combined transmitters. A calibration method for the spatial rotation between the transmitter and inclinometer with an auxiliary horizontal reference frame is presented. It is shown that the calibration accuracy can be improved by a mechanical adjustment using a special bubble level. The orientation-compensation algorithm of the transmitters is described in detail. The feasibility of this compensation mechanism is validated by Monte Carlo simulations and experiments. The mechanism mainly provides a two-degrees-of-freedom attitude compensation.

Numerical simulation of unmanned aerial vehicle under centrifugal load and optimization of milling and planing

NASA Astrophysics Data System (ADS)

Chen, Yunsheng; Lu, Xinghua

2018-05-01

The mechanical parts of the fuselage surface of the UAV are easily fractured by the action of the centrifugal load. In order to improve the compressive strength of UAV and guide the milling and planing of mechanical parts, a numerical simulation method of UAV fuselage compression under centrifugal load based on discrete element analysis method is proposed. The three-dimensional discrete element method is used to establish the splitting tensile force analysis model of the UAV fuselage under centrifugal loading. The micro-contact connection parameters of the UAV fuselage are calculated, and the yield tensile model of the mechanical components is established. The dynamic and static mechanical model of the aircraft fuselage milling is analyzed by the axial amplitude vibration frequency combined method. The correlation parameters of the cutting depth on the tool wear are obtained. The centrifugal load stress spectrum of the surface of the UAV is calculated. The meshing and finite element simulation of the rotor blade of the unmanned aerial vehicle is carried out to optimize the milling process. The test results show that the accuracy of the anti - compression numerical test of the UAV is higher by adopting the method, and the anti - fatigue damage capability of the unmanned aerial vehicle body is improved through the milling and processing optimization, and the mechanical strength of the unmanned aerial vehicle can be effectively improved.

A novel two-step ultrasound post-assisted lye peeling regime for tomatoes: Reducing pollution while improving product yield and quality.

PubMed

Gao, Ruiping; Ye, Fayin; Lu, Zhiqiang; Wang, Jiajia; Li Shen, Xiao; Zhao, Guohua

2018-07-01

In this paper, the effects and mechanisms of a novel two-step tomato peeling method, hot lye with a post-assistance of ultrasound, were investigated. The present work aims to improve the environmental friendliness of the conventional hot lye tomato peeling method (10% w/v, 97 °C, 45 s). The results showed that 4% (w/v) lye treatment at 97 °C for 30 s with a post-assistance of a 31.97 W/L ultrasound treatment at 70 °C for 50 s achieved a 100% peelability. In this scenario, the peeling yield and lycopene content in the peeled product were significantly higher than the peeling yield and lycopene content with the conventional hot lye peeling method. The present two-step peeling method was concluded with a mechanism of chemico-mechanical synergism, in which the hot lye functions mainly in a chemical way while the ultrasound is a mechanical process. Especially from the lye side, this work first demonstrated that the lye penetrated across the tomato skin via a pitting model rather than evenly. The findings reported in this paper not only provide a novel tomato peeling method with significant environmental benefits but also discover new clues to the peeling mechanism using hot lye. Copyright © 2018 Elsevier B.V. All rights reserved.

A semi-classical approach to the calculation of highly excited rotational energies for asymmetric-top molecules

PubMed Central

Schmiedt, Hanno; Schlemmer, Stephan; Yurchenko, Sergey N.; Yachmenev, Andrey

2017-01-01

We report a new semi-classical method to compute highly excited rotational energy levels of an asymmetric-top molecule. The method forgoes the idea of a full quantum mechanical treatment of the ro-vibrational motion of the molecule. Instead, it employs a semi-classical Green's function approach to describe the rotational motion, while retaining a quantum mechanical description of the vibrations. Similar approaches have existed for some time, but the method proposed here has two novel features. First, inspired by the path integral method, periodic orbits in the phase space and tunneling paths are naturally obtained by means of molecular symmetry analysis. Second, the rigorous variational method is employed for the first time to describe the molecular vibrations. In addition, we present a new robust approach to generating rotational energy surfaces for vibrationally excited states; this is done in a fully quantum-mechanical, variational manner. The semi-classical approach of the present work is applied to calculating the energies of very highly excited rotational states and it reduces dramatically the computing time as well as the storage and memory requirements when compared to the fullly quantum-mechanical variational approach. Test calculations for excited states of SO2 yield semi-classical energies in very good agreement with the available experimental data and the results of fully quantum-mechanical calculations. PMID:28000807

Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. Part I. Application of the Huzinaga equation.

PubMed

Ferenczy, György G

2013-04-05

Mixed quantum mechanics/quantum mechanics (QM/QM) and quantum mechanics/molecular mechanics (QM/MM) methods make computations feasible for extended chemical systems by separating them into subsystems that are treated at different level of sophistication. In many applications, the subsystems are covalently bound and the use of frozen localized orbitals at the boundary is a possible way to separate the subsystems and to ensure a sensible description of the electronic structure near to the boundary. A complication in these methods is that orthogonality between optimized and frozen orbitals has to be warranted and this is usually achieved by an explicit orthogonalization of the basis set to the frozen orbitals. An alternative to this approach is proposed by calculating the wave-function from the Huzinaga equation that guaranties orthogonality to the frozen orbitals without basis set orthogonalization. The theoretical background and the practical aspects of the application of the Huzinaga equation in mixed methods are discussed. Forces have been derived to perform geometry optimization with wave-functions from the Huzinaga equation. Various properties have been calculated by applying the Huzinaga equation for the central QM subsystem, representing the environment by point charges and using frozen strictly localized orbitals to connect the subsystems. It is shown that a two to three bond separation of the chemical or physical event from the frozen bonds allows a very good reproduction (typically around 1 kcal/mol) of standard Hartree-Fock-Roothaan results. The proposed scheme provides an appropriate framework for mixed QM/QM and QM/MM methods. Copyright © 2012 Wiley Periodicals, Inc.

Space-Time Fluid-Structure Interaction Computation of Flapping-Wing Aerodynamics

DTIC Science & Technology

2013-12-01

SST-VMST." The structural mechanics computations are based on the Kirchhoff -Love shell model. We use a sequential coupling technique, which is...mechanics computations are based on the Kirchhoff -Love shell model. We use a sequential coupling technique, which is ap- plicable to some classes of FSI...we use the ST-VMS method in combination with the ST-SUPS method. The structural mechanics computations are mostly based on the Kirchhoff –Love shell

Optimization of spent fuel pool weir gate driving mechanism

NASA Astrophysics Data System (ADS)

Liu, Chao; Du, Lin; Tao, Xinlei; Wang, Shijie; Shang, Ertao; Yu, Jianjiang

2018-04-01

Spent fuel pool is crucial facility for fuel storage and nuclear safety, and the spent fuel pool weir gate is the key related equipment. In order to achieve a goal of more efficient driving force transfer, loading during the opening/closing process is analyzed and an optimized calculation method for dimensions of driving mechanism is proposed. The result of optimizing example shows that the method can be applied to weir gates' design with similar driving mechanism.

Fracture mechanics analysis of cracked structures using weight function and neural network method

NASA Astrophysics Data System (ADS)

Chen, J. G.; Zang, F. G.; Yang, Y.; Shi, K. K.; Fu, X. L.

2018-06-01

Stress intensity factors(SIFs) due to thermal-mechanical load has been established by using weight function method. Two reference stress states sere used to determine the coefficients in the weight function. Results were evaluated by using data from literature and show a good agreement between them. So, the SIFs can be determined quickly using the weight function obtained when cracks subjected to arbitrary loads, and presented method can be used for probabilistic fracture mechanics analysis. A probabilistic methodology considering Monte-Carlo with neural network (MCNN) has been developed. The results indicate that an accurate probabilistic characteristic of the KI can be obtained by using the developed method. The probability of failure increases with the increasing of loads, and the relationship between is nonlinear.

A review of recent studies on the mechanisms and analysis methods of sub-synchronous oscillation in wind farms

NASA Astrophysics Data System (ADS)

Wang, Chenggen; Zhou, Qian; Gao, Shuning; Luo, Jia; Diao, Junchao; Zhao, Haoran; Bu, Jing

2018-04-01

This paper reviews the recent studies of Sub-Synchronous Oscillation(SSO) in wind farms. Mechanisms and analysis methods are the main concerns of this article. A classification method including new types of oscillation occurred between wind farms and HVDC systems and oscillation caused by Permanent Magnet Synchronous Generators(PMSG) is proposed. Characteristics of oscillation analysis techniques are summarized.

Implementation of Simulation Based-Concept Attainment Method to Increase Interest Learning of Engineering Mechanics Topic

NASA Astrophysics Data System (ADS)

Sultan, A. Z.; Hamzah, N.; Rusdi, M.

2018-01-01

The implementation of concept attainment method based on simulation was used to increase student’s interest in the subjects Engineering of Mechanics in second semester of academic year 2016/2017 in Manufacturing Engineering Program, Department of Mechanical PNUP. The result of the implementation of this learning method shows that there is an increase in the students’ learning interest towards the lecture material which is summarized in the form of interactive simulation CDs and teaching materials in the form of printed books and electronic books. From the implementation of achievement method of this simulation based concept, it is noted that the increase of student participation in the presentation and discussion as well as the deposit of individual assignment of significant student. With the implementation of this method of learning the average student participation reached 89%, which before the application of this learning method only reaches an average of 76%. And also with previous learning method, for exam achievement of A-grade under 5% and D-grade above 8%. After the implementation of the new learning method (simulation based-concept attainment method) the achievement of Agrade has reached more than 30% and D-grade below 1%.

Handsheet formation and mechanical testing via fiber-level simulations

Treesearch

Leonard H. Switzer; Daniel J. Klingenberg; C. Tim Scott

2004-01-01

A fiber model and simulation method are employed to investigate the mechanical response of planar fiber networks subjected to elongational deformation. The simulated responses agree qualitatively with numerous experimental observations. suggesting that such simulation methods may be useful for probing the relationships between fiber properties and interactions and the...

Teaching Basic Quantum Mechanics in Secondary School Using Concepts of Feynman Path Integrals Method

ERIC Educational Resources Information Center

Fanaro, Maria de los Angeles; Otero, Maria Rita; Arlego, Marcelo

2012-01-01

This paper discusses the teaching of basic quantum mechanics in high school. Rather than following the usual formalism, our approach is based on Feynman's path integral method. Our presentation makes use of simulation software and avoids sophisticated mathematical formalism. (Contains 3 figures.)

The Budgeting Mechanism in Development Companies

ERIC Educational Resources Information Center

Kovaleva, Tatiana M.; Khvostenko, Oleg A.; Glukhova, Alla G.; Nikeryasova, Veronica V.; Gavrilov, Denis E.

2016-01-01

Relevance of the researched problem is caused by the fact that today there is a requirement for a unique, generalized, theoretically and methodically elaborated budgeting mechanism disaggregating the aims of strategic level to the level of structural units of the company. The aim of article is to develop methodical provisions and practical…

Apparatus and method for generating mechanical waves

DOEpatents

Allensworth, Dwight L.; Chen, Peter J.

1985-01-01

Mechanical waves are generated in a medium by subjecting an electromechanical element to an alternating electric field having a frequency which induces mechanical resonance therein and is below any electrical resonance frequency thereof.

Apparatus and method for generating mechanical waves

DOEpatents

Allensworth, D.L.; Chen, P.J.

1982-10-25

Mechanical waves are generated in a medium by subjecting an electromechanical element to an alternating electric field having a frequency which induces mechanical resonance therein and is below any electrical resonance frequency thereof.

Effect of processing method on the mechanical and thermal of Silvergrass/HDPE composites

NASA Astrophysics Data System (ADS)

Liu, Bing; Jin, Yueqiang; Wang, Shuying

2017-05-01

This paper investigates the effect of compression and injection molding methods on properties of Silvergrass-HDPE (High Density Polyethylene) composites, with respect to mechanical behaviors. Maleated polyethylene (MAPE) was added in the composite and improved the mechanical property of the composite. The research founds MAPE can improve the mechanical property because it improved the interfacial compatibility as a coupling agent. When added a content of 8% of MAPE, Silvergrass-HDPE composites made from compression molding shows a better mechanical performance in tensile strength and flexural strength than that made from injection molding, with increasing Silvergrass fiber content from 30% to 50%. However, the WPCs (wood plastics composites) made from injection molding had a lower degree of crystallinity with or without MAPE treatment.

Computational structural mechanics for engine structures

NASA Technical Reports Server (NTRS)

Chamis, C. C.

1989-01-01

The computational structural mechanics (CSM) program at Lewis encompasses: (1) fundamental aspects for formulating and solving structural mechanics problems, and (2) development of integrated software systems to computationally simulate the performance/durability/life of engine structures. It is structured to mainly supplement, complement, and whenever possible replace, costly experimental efforts which are unavoidable during engineering research and development programs. Specific objectives include: investigate unique advantages of parallel and multiprocesses for: reformulating/solving structural mechanics and formulating/solving multidisciplinary mechanics and develop integrated structural system computational simulators for: predicting structural performances, evaluating newly developed methods, and for identifying and prioritizing improved/missing methods needed. Herein the CSM program is summarized with emphasis on the Engine Structures Computational Simulator (ESCS). Typical results obtained using ESCS are described to illustrate its versatility.

Characterization of Solid Polymers, Ceramic Gap Filler, and Closed-Cell Polymer Foam Using Low-Load Test Methods

NASA Technical Reports Server (NTRS)

Herring, Helen M.

2008-01-01

Various solid polymers, polymer-based composites, and closed-cell polymer foam are being characterized to determine their mechanical properties, using low-load test methods. The residual mechanical properties of these materials after environmental exposure or extreme usage conditions determines their value in aerospace structural applications. In this experimental study, four separate polymers were evaluated to measure their individual mechanical responses after thermal aging and moisture exposure by dynamic mechanical analysis. A ceramic gap filler, used in the gaps between the tiles on the Space Shuttle, was also tested, using dynamic mechanical analysis to determine material property limits during flight. Closed-cell polymer foam, used for the Space Shuttle External Tank insulation, was tested under low load levels to evaluate how the foam's mechanical properties are affected by various loading and unloading scenarios.

Mechanical testing of hydrogels in cartilage tissue engineering: beyond the compressive modulus.

PubMed

Xiao, Yinghua; Friis, Elizabeth A; Gehrke, Stevin H; Detamore, Michael S

2013-10-01

Injuries to articular cartilage result in significant pain to patients and high medical costs. Unfortunately, cartilage repair strategies have been notoriously unreliable and/or complex. Biomaterial-based tissue-engineering strategies offer great promise, including the use of hydrogels to regenerate articular cartilage. Mechanical integrity is arguably the most important functional outcome of engineered cartilage, although mechanical testing of hydrogel-based constructs to date has focused primarily on deformation rather than failure properties. In addition to deformation testing, as the field of cartilage tissue engineering matures, this community will benefit from the addition of mechanical failure testing to outcome analyses, given the crucial clinical importance of the success of engineered constructs. However, there is a tremendous disparity in the methods used to evaluate mechanical failure of hydrogels and articular cartilage. In an effort to bridge the gap in mechanical testing methods of articular cartilage and hydrogels in cartilage regeneration, this review classifies the different toughness measurements for each. The urgency for identifying the common ground between these two disparate fields is high, as mechanical failure is ready to stand alongside stiffness as a functional design requirement. In comparing toughness measurement methods between hydrogels and cartilage, we recommend that the best option for evaluating mechanical failure of hydrogel-based constructs for cartilage tissue engineering may be tensile testing based on the single edge notch test, in part because specimen preparation is more straightforward and a related American Society for Testing and Materials (ASTM) standard can be adopted in a fracture mechanics context.

Requirements for the formal representation of pathophysiology mechanisms by clinicians

PubMed Central

Helvensteijn, M.; Kokash, N.; Martorelli, I.; Sarwar, D.; Islam, S.; Grenon, P.; Hunter, P.

2016-01-01

Knowledge of multiscale mechanisms in pathophysiology is the bedrock of clinical practice. If quantitative methods, predicting patient-specific behaviour of these pathophysiology mechanisms, are to be brought to bear on clinical decision-making, the Human Physiome community and Clinical community must share a common computational blueprint for pathophysiology mechanisms. A number of obstacles stand in the way of this sharing—not least the technical and operational challenges that must be overcome to ensure that (i) the explicit biological meanings of the Physiome's quantitative methods to represent mechanisms are open to articulation, verification and study by clinicians, and that (ii) clinicians are given the tools and training to explicitly express disease manifestations in direct contribution to modelling. To this end, the Physiome and Clinical communities must co-develop a common computational toolkit, based on this blueprint, to bridge the representation of knowledge of pathophysiology mechanisms (a) that is implicitly depicted in electronic health records and the literature, with (b) that found in mathematical models explicitly describing mechanisms. In particular, this paper makes use of a step-wise description of a specific disease mechanism as a means to elicit the requirements of representing pathophysiological meaning explicitly. The computational blueprint developed from these requirements addresses the Clinical community goals to (i) organize and manage healthcare resources in terms of relevant disease-related knowledge of mechanisms and (ii) train the next generation of physicians in the application of quantitative methods relevant to their research and practice. PMID:27051514

Multimodal pain stimulation of the gastrointestinal tract

PubMed Central

Drewes, Asbjørn Mohr; Gregersen, Hans

2006-01-01

Understanding and characterization of pain and other sensory symptoms are among the most important issues in the diagnosis and assessment of patient with gastrointestinal disorders. Methods to evoke and assess experimental pain have recently developed into a new area with the possibility for multimodal stimulation (e.g., electrical, mechanical, thermal and chemical stimulation) of different nerves and pain pathways in the human gut. Such methods mimic to a high degree the pain experienced in the clinic. Multimodal pain methods have increased our basic understanding of different peripheral receptors in the gut in health and disease. Together with advanced muscle analysis, the methods have increased our understanding of receptors sensitive to mechanical, chemical and temperature stimuli in diseases, such as systemic sclerosis and diabetes. The methods can also be used to unravel central pain mechanisms, such as those involved in allodynia, hyperalgesia and referred pain. Abnormalities in central pain mechanisms are often seen in patients with chronic gut pain and hence methods relying on multimodal pain stimulation may help to understand the symptoms in these patients. Sex differences have been observed in several diseases of the gut, and differences in central pain processing between males and females have been hypothesized using multimodal pain stimulations. Finally, multimodal methods have recently been used to gain more insight into the effect of drugs against pain in the GI tract. Hence, the multimodal methods undoubtedly represents a major step forward in the future characterization and treatment of patients with various diseases of the gut. PMID:16688791

A Graphical User Interface for a Method to Infer Kinetics and Network Architecture (MIKANA)

PubMed Central

Mourão, Márcio A.; Srividhya, Jeyaraman; McSharry, Patrick E.; Crampin, Edmund J.; Schnell, Santiago

2011-01-01

One of the main challenges in the biomedical sciences is the determination of reaction mechanisms that constitute a biochemical pathway. During the last decades, advances have been made in building complex diagrams showing the static interactions of proteins. The challenge for systems biologists is to build realistic models of the dynamical behavior of reactants, intermediates and products. For this purpose, several methods have been recently proposed to deduce the reaction mechanisms or to estimate the kinetic parameters of the elementary reactions that constitute the pathway. One such method is MIKANA: Method to Infer Kinetics And Network Architecture. MIKANA is a computational method to infer both reaction mechanisms and estimate the kinetic parameters of biochemical pathways from time course data. To make it available to the scientific community, we developed a Graphical User Interface (GUI) for MIKANA. Among other features, the GUI validates and processes an input time course data, displays the inferred reactions, generates the differential equations for the chemical species in the pathway and plots the prediction curves on top of the input time course data. We also added a new feature to MIKANA that allows the user to exclude a priori known reactions from the inferred mechanism. This addition improves the performance of the method. In this article, we illustrate the GUI for MIKANA with three examples: an irreversible Michaelis–Menten reaction mechanism; the interaction map of chemical species of the muscle glycolytic pathway; and the glycolytic pathway of Lactococcus lactis. We also describe the code and methods in sufficient detail to allow researchers to further develop the code or reproduce the experiments described. The code for MIKANA is open source, free for academic and non-academic use and is available for download (Information S1). PMID:22096591

A graphical user interface for a method to infer kinetics and network architecture (MIKANA).

PubMed

Mourão, Márcio A; Srividhya, Jeyaraman; McSharry, Patrick E; Crampin, Edmund J; Schnell, Santiago

2011-01-01

One of the main challenges in the biomedical sciences is the determination of reaction mechanisms that constitute a biochemical pathway. During the last decades, advances have been made in building complex diagrams showing the static interactions of proteins. The challenge for systems biologists is to build realistic models of the dynamical behavior of reactants, intermediates and products. For this purpose, several methods have been recently proposed to deduce the reaction mechanisms or to estimate the kinetic parameters of the elementary reactions that constitute the pathway. One such method is MIKANA: Method to Infer Kinetics And Network Architecture. MIKANA is a computational method to infer both reaction mechanisms and estimate the kinetic parameters of biochemical pathways from time course data. To make it available to the scientific community, we developed a Graphical User Interface (GUI) for MIKANA. Among other features, the GUI validates and processes an input time course data, displays the inferred reactions, generates the differential equations for the chemical species in the pathway and plots the prediction curves on top of the input time course data. We also added a new feature to MIKANA that allows the user to exclude a priori known reactions from the inferred mechanism. This addition improves the performance of the method. In this article, we illustrate the GUI for MIKANA with three examples: an irreversible Michaelis-Menten reaction mechanism; the interaction map of chemical species of the muscle glycolytic pathway; and the glycolytic pathway of Lactococcus lactis. We also describe the code and methods in sufficient detail to allow researchers to further develop the code or reproduce the experiments described. The code for MIKANA is open source, free for academic and non-academic use and is available for download (Information S1).

Comparative Mechanical Improvement of Stainless Steel 304 Through Three Methods

NASA Astrophysics Data System (ADS)

Mubarok, N.; Notonegoro, H. A.; Thosin, K. A. Z.

2018-05-01

Stainless Steel 304 (SS304) is one of stainless steel group widely used in industries for various purposes. In this paper, we compared the experimental process to enhance the mechanical properties of the surface SS304 through three different methods, cold rolled, annealed salt baht bronzing (ASB), and annealed salt baht boronizing-quench (ASB-Q). The phase change in SS304 due to the cold rolled process makes this method is to abandon. The increasing of the annealing time in the ASB method has a nonlinear relationship with the increases in hardness value. Comparing to the increases in hardness value of the ASB method, the hardness value of ASB-Q methods is still lower than that method.

Fully Mechanically Controlled Automated Electron Microscopic Tomography

DOE PAGES

Liu, Jinxin; Li, Hongchang; Zhang, Lei; ...

2016-07-11

Knowledge of three-dimensional (3D) structures of each individual particles of asymmetric and flexible proteins is essential in understanding those proteins' functions; but their structures are difficult to determine. Electron tomography (ET) provides a tool for imaging a single and unique biological object from a series of tilted angles, but it is challenging to image a single protein for three-dimensional (3D) reconstruction due to the imperfect mechanical control capability of the specimen goniometer under both a medium to high magnification (approximately 50,000-160,000×) and an optimized beam coherence condition. Here, we report a fully mechanical control method for automating ET data acquisitionmore » without using beam tilt/shift processes. This method could reduce the accumulation of beam tilt/shift that used to compensate the error from the mechanical control, but downgraded the beam coherence. Our method was developed by minimizing the error of the target object center during the tilting process through a closed-loop proportional-integral (PI) control algorithm. The validations by both negative staining (NS) and cryo-electron microscopy (cryo-EM) suggest that this method has a comparable capability to other ET methods in tracking target proteins while maintaining optimized beam coherence conditions for imaging.« less

An accurate and efficient method for piezoelectric coated functional devices based on the two-dimensional Green’s function for a normal line force and line charge

NASA Astrophysics Data System (ADS)

Hou, Peng-Fei; Zhang, Yang

2017-09-01

Because most piezoelectric functional devices, including sensors, actuators and energy harvesters, are in the form of a piezoelectric coated structure, it is valuable to present an accurate and efficient method for obtaining the electro-mechanical coupling fields of this coated structure under mechanical and electrical loads. With this aim, the two-dimensional Green’s function for a normal line force and line charge on the surface of coated structure, which is a combination of an orthotropic piezoelectric coating and orthotropic elastic substrate, is presented in the form of elementary functions based on the general solution method. The corresponding electro-mechanical coupling fields of this coated structure under arbitrary mechanical and electrical loads can then be obtained by the superposition principle and Gauss integration. Numerical results show that the presented method has high computational precision, efficiency and stability. It can be used to design the best coating thickness in functional devices, improve the sensitivity of sensors, and improve the efficiency of actuators and energy harvesters. This method could be an efficient tool for engineers in engineering applications.

An Intelligent Optical Dissolved Oxygen Measurement Method Based on a Fluorescent Quenching Mechanism.

PubMed

Li, Fengmei; Wei, Yaoguang; Chen, Yingyi; Li, Daoliang; Zhang, Xu

2015-12-09

Dissolved oxygen (DO) is a key factor that influences the healthy growth of fishes in aquaculture. The DO content changes with the aquatic environment and should therefore be monitored online. However, traditional measurement methods, such as iodometry and other chemical analysis methods, are not suitable for online monitoring. The Clark method is not stable enough for extended periods of monitoring. To solve these problems, this paper proposes an intelligent DO measurement method based on the fluorescence quenching mechanism. The measurement system is composed of fluorescent quenching detection, signal conditioning, intelligent processing, and power supply modules. The optical probe adopts the fluorescent quenching mechanism to detect the DO content and solves the problem, whereas traditional chemical methods are easily influenced by the environment. The optical probe contains a thermistor and dual excitation sources to isolate visible parasitic light and execute a compensation strategy. The intelligent processing module adopts the IEEE 1451.2 standard and realizes intelligent compensation. Experimental results show that the optical measurement method is stable, accurate, and suitable for online DO monitoring in aquaculture applications.

An Intelligent Optical Dissolved Oxygen Measurement Method Based on a Fluorescent Quenching Mechanism

PubMed Central

Li, Fengmei; Wei, Yaoguang; Chen, Yingyi; Li, Daoliang; Zhang, Xu

2015-01-01

Dissolved oxygen (DO) is a key factor that influences the healthy growth of fishes in aquaculture. The DO content changes with the aquatic environment and should therefore be monitored online. However, traditional measurement methods, such as iodometry and other chemical analysis methods, are not suitable for online monitoring. The Clark method is not stable enough for extended periods of monitoring. To solve these problems, this paper proposes an intelligent DO measurement method based on the fluorescence quenching mechanism. The measurement system is composed of fluorescent quenching detection, signal conditioning, intelligent processing, and power supply modules. The optical probe adopts the fluorescent quenching mechanism to detect the DO content and solves the problem, whereas traditional chemical methods are easily influenced by the environment. The optical probe contains a thermistor and dual excitation sources to isolate visible parasitic light and execute a compensation strategy. The intelligent processing module adopts the IEEE 1451.2 standard and realizes intelligent compensation. Experimental results show that the optical measurement method is stable, accurate, and suitable for online DO monitoring in aquaculture applications. PMID:26690176

Big-Ass Holes in the Surfzone: Waves, Currents, and Sediment Transport in a Seafloor Perturbation Experiment

NASA Astrophysics Data System (ADS)

Moulton, M. R.; Elgar, S.; Raubenheimer, B.

2010-12-01

The evolution of 2-m deep, 10-m diameter holes excavated in the inner surfzone on an energetic beach was monitored with a downward-looking current profiler at the center of each hole, a surfboard-mounted GPS-sonar survey system, and tall divers with graduated poles, tape measures, marked lines, and long arms. Waves and currents were measured with up to 14 current meters and profilers over a 1600-sq-m area. The mean water depth surrounding the holes was 1.5 m and the tidal range was 1 m. Significant wave heights ranged from 0.2 to 1.2 m, and mean current speeds ranged from 0.1 to 1.2 m/s. The surfzone holes filled with sand in 2 to 6 days, in contrast to a previous study in which holes of the same size in the swashzone filled in a few hours. Preliminary results suggest that the rate of change of the sand level in the holes was correlated more strongly with wave heights (and thus with wave-orbital velocities) than with mean current speeds. In a hole dug in the trough between a sandbar and the shoreline, the sand level rose relatively slowly (1 m in 4.5 days) when wave heights were small (0.4 m) and mean currents were increasing (from 0.15 to 0.8 m/s), then filled rapidly (0.8 m in 6 hours) as wave heights increased (to 1.1 m) and mean currents increased (to 1.2 m/s). For a second hole dug in the same location, wave heights were moderate and variable (0.3 to 0.8 m), mean flow speeds were moderate and increasing (from 0.3 to 0.7 m/s), and the hole filled steadily (1.7 m in 2.5 days). In some instances, horizontal flow patterns were consistent with rip current circulation, with converging alongshore currents feeding an offshore jet centered at the depression. Here, volume changes in the hole will be compared with the observed waves, wave-orbital velocities, mean currents, and surrounding bathymetry. These data were collected in August 2010 at the US Army Corps of Engineers Field Research Facility in Duck, North Carolina. Funded by a National Security Science and Engineering Faculty Fellowship, a National Defense Science and Engineering Graduate Fellowship, and the Office of Naval Research.

Anisotropic strange stars under simplest minimal matter-geometry coupling in the f (R ,T ) gravity

NASA Astrophysics Data System (ADS)

Deb, Debabrata; Guha, B. K.; Rahaman, Farook; Ray, Saibal

2018-04-01

We study strange stars in the framework of f (R ,T ) theory of gravity. To provide exact solutions of the field equations it is considered that the gravitational Lagrangian can be expressed as the linear function of the Ricci scalar R and the trace of the stress-energy tensor T , i.e. f (R ,T )=R +2 χ T , where χ is a constant. We also consider that the strange quark matter (SQM) distribution inside the stellar system is governed by the phenomenological MIT bag model equation of state (EOS), given as pr=1/3 (ρ -4 B ) , where B is the bag constant. Further, for a specific value of B and observed values of mass of the strange star candidates we obtain the exact solution of the modified Tolman-Oppenheimer-Volkoff (TOV) equation in the framework of f (R ,T ) gravity and have studied in detail the dependence of the different physical parameters, like the metric potentials, energy density, radial and tangential pressures and anisotropy etc., due to the chosen different values of χ . Likewise in GR, as have been shown in our previous work [Deb et al., Ann. Phys. (Amsterdam) 387, 239 (2017), 10.1016/j.aop.2017.10.010] in the present work also we find maximum anisotropy at the surface which seems an inherent property of the strange stars in modified f (R ,T ) theory of gravity. To check the physical acceptability and stability of the stellar system based on the obtained solutions we have performed different physical tests, viz., the energy conditions, Herrera cracking concept, adiabatic index etc. In this work, we also have explained the effects, those are arising due to the interaction between the matter and the curvature terms in f (R ,T ) gravity, on the anisotropic compact stellar system. It is interesting to note that as the values of χ increase the strange stars become more massive and their radius increase gradually so that eventually they gradually turn into less dense compact objects. The present study reveals that the modified f (R ,T ) gravity is a suitable theory to explain massive stellar systems like recent magnetars, massive pulsars and super-Chandrasekhar stars, which cannot be explained in the framework of GR. However, for χ =0 the standard results of Einsteinian gravity are retrieved.

New insight into the structure, internal rotation barrier and vibrational analysis of 2-fluorostyrene

NASA Astrophysics Data System (ADS)

Tuttolomondo, María Eugenia; Navarro, Amparo; Peña, Tomás; Fernández-Liencres, María Paz; Granadino-Roldán, José Manuel; Parker, Stewart F.; Fernández-Gómez, Manuel

2009-06-01

The molecular structure of 2-fluorostyrene has been optimized at ab initio (MP2 and CCSD) and DFT levels (B3LYP, mPW1PW91) with different basis sets (6-31G ∗, 6-311++G ∗∗, cc-pVDZ). B3LYP predicts planar structures for both cis and trans conformers, the latter being more stable than the former. mPW1PW91, MP2 and CCSD calculations yield a quasi-planar conformation in agreement with XRD and microwave data. The vinyl-phenyl torsion barrier of 2-fluorostyrene has been calculated at B3LYP, mPW1PW91, MP2 and CCSD levels with 6-31G ∗ basis set as well as at MP2/cc-pVDZ level. Results have been compared with experimental data from the vibronic spectrum of the jet-cooled compound through a deconvolution of the total electronic potential energy by a sixfold Fourier-type expansion. As a result, MP2/cc-pVDZ shows the best performance as regards the torsional barrier height for the trans form. The effects governing the torsion barriers and preferred conformations have been analyzed at mPW1PW91/6-31G ∗ and MP2/cc-pVDZ levels. To achieve this, two different schemes, i.e. the total electron energy and the natural bond orbital, NBO, partition schemes have been used. The Atoms-in-Molecules (AIM) theory has been applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, a twofold aimed analysis of the vibrational spectrum has been performed. First, to obtain a complete assignment nonexistent so far and second, to confirm the being of the predicted cis and trans forms in the liquid and solid states. New records of infrared and Raman spectra, and for the first time, the inelastic neutron scattering (INS) spectrum have been used. Moreover, the mPW1PW91/6-31G ∗ harmonic force field has been scaled using a multiple scaling (SQM) force field procedure. To achieve this, the initial scale factors were refined in order to get the best possible fitting between the calculated and experimental frequencies attaining to a final rms deviation of 5 cm -1.

Activation of thermal denudation under recent climatic fluctuations, Central Yamal, Russia

NASA Astrophysics Data System (ADS)

Khomutov, Artem; Dvornikov, Yury; Gubarkov, Anatoly; Mullanurov, Damir

2016-04-01

Climatic fluctuations over the past few years significantly affected the increase of cryogenic processes activity in the tundra zone of the Yamal Peninsula. On Central Yamal a large-scale cryogenic landsliding was observed in 1989, while cryogenic earth flows were actively developing since 2012 through tabular ground ice thawing. As a result, thermocirques form on lakeshores. Key area (research station "Vaskiny Dachi" on the Se-Yakha and the Mordy-Yakha interfluve) during the period from 1989 to 2012 was characterized by a local occurrence of thermal denudation. By 2010, remote sensing data showed that this process in the study area was usually inactive and thermocirques looked stabilized, overgrown by vegetation. Extremely warm summer of 2012 resulted in formation of new thermal denudation features, such as cryogenic translational landslides, cryogenic earth flows and furthermore, thermocirques, complex landforms resulting from ice wedges and tabular ground ice thaw. The 2012 warm season was characterized by a deeper active layer: at the end of the warm period deeper by 15% than the average for the 1993-2011. Observed were indications of a high pore pressure in the active layer: effuse of liquefied clay in the tension cracks on many slopes. By 2013, according to the field and remote sensing data, there were more than 90 active thermal denudation landforms from 66 to 25000 sq.m in size on the territory of 345 sq.km. Thus, at the present in the tundra of the Yamal Peninsula the predominance of the processes associated with tabular ground ice thawing (cryogenic earth flows) over the processes associated with the ice formation at the bottom of the active layer (cryogenic translational landslides) is observed. It is caused by both a periodic deepening of the active layer, and consecutive increase of ground temperature. Activation of thermal denudation observed on the Yamal Peninsula last years is associated with extremely warm spring and summer of 2012. By the end of the warm season thawing of the top of icy permafrost and tabular ground ice on some slopes resulted in cryogenic landsliding and further thermocirques development. The study is partially supported by RFBR, research project No.13-05-91001-ANF_a; ASF No I 1401-N29; and The Presidential Council for grants, Science School Grant No.3929.2014.5.

Multiple methods integration for structural mechanics analysis and design

NASA Technical Reports Server (NTRS)

Housner, J. M.; Aminpour, M. A.

1991-01-01

A new research area of multiple methods integration is proposed for joining diverse methods of structural mechanics analysis which interact with one another. Three categories of multiple methods are defined: those in which a physical interface are well defined; those in which a physical interface is not well-defined, but selected; and those in which the interface is a mathematical transformation. Two fundamental integration procedures are presented that can be extended to integrate various methods (e.g., finite elements, Rayleigh Ritz, Galerkin, and integral methods) with one another. Since the finite element method will likely be the major method to be integrated, its enhanced robustness under element distortion is also examined and a new robust shell element is demonstrated.

Direct Observation of Markovian Behavior of the Mechanical Unfolding of Individual Proteins

PubMed Central

Cao, Yi; Kuske, Rachel; Li, Hongbin

2008-01-01

Single-molecule force-clamp spectroscopy is a valuable tool to analyze unfolding kinetics of proteins. Previous force-clamp spectroscopy experiments have demonstrated that the mechanical unfolding of ubiquitin deviates from the generally assumed Markovian behavior and involves the features of glassy dynamics. Here we use single molecule force-clamp spectroscopy to study the unfolding kinetics of a computationally designed fast-folding mutant of the small protein GB1, which shares a similar β-grasp fold as ubiquitin. By treating the mechanical unfolding of polyproteins as the superposition of multiple identical Poisson processes, we developed a simple stochastic analysis approach to analyze the dwell time distribution of individual unfolding events in polyprotein unfolding trajectories. Our results unambiguously demonstrate that the mechanical unfolding of NuG2 fulfills all criteria of a memoryless Markovian process. This result, in contrast with the complex mechanical unfolding behaviors observed for ubiquitin, serves as a direct experimental demonstration of the Markovian behavior for the mechanical unfolding of a protein and reveals the complexity of the unfolding dynamics among structurally similar proteins. Furthermore, we extended our method into a robust and efficient pseudo-dwell-time analysis method, which allows one to make full use of all the unfolding events obtained in force-clamp experiments without categorizing the unfolding events. This method enabled us to measure the key parameters characterizing the mechanical unfolding energy landscape of NuG2 with improved precision. We anticipate that the methods demonstrated here will find broad applications in single-molecule force-clamp spectroscopy studies for a wide range of proteins. PMID:18375518

Flash memory management system and method utilizing multiple block list windows

NASA Technical Reports Server (NTRS)

Chow, James (Inventor); Gender, Thomas K. (Inventor)

2005-01-01

The present invention provides a flash memory management system and method with increased performance. The flash memory management system provides the ability to efficiently manage and allocate flash memory use in a way that improves reliability and longevity, while maintaining good performance levels. The flash memory management system includes a free block mechanism, a disk maintenance mechanism, and a bad block detection mechanism. The free block mechanism provides efficient sorting of free blocks to facilitate selecting low use blocks for writing. The disk maintenance mechanism provides for the ability to efficiently clean flash memory blocks during processor idle times. The bad block detection mechanism provides the ability to better detect when a block of flash memory is likely to go bad. The flash status mechanism stores information in fast access memory that describes the content and status of the data in the flash disk. The new bank detection mechanism provides the ability to automatically detect when new banks of flash memory are added to the system. Together, these mechanisms provide a flash memory management system that can improve the operational efficiency of systems that utilize flash memory.

Optimization the mechanical properties of coir-luffa cylindrica filled hybrid composites by using Taguchi method

NASA Astrophysics Data System (ADS)

Krishnudu, D. Mohana; Sreeramulu, D.; Reddy, P. Venkateshwar

2018-04-01

In the current study mechanical properties of particles filled hybrid composites have been studied. The mechanical properties of the hybrid composite mainly depend on the proportions of the coir weight, Luffa weight and filler weight. RSM along with Taguchi method have been applied to find the optimized parameters of the hybrid composites. From the current study it was observed that the tensile strength of the composite mainly depends on the coir percent than the other two particles.

Analysis of the mechanical stresses on a squirrel cage induction motor by the finite element method

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

Jun, C.H.; Nicolas, A.

1999-05-01

The mechanical deformations and stresses have been analyzed by the Finite Element Method (FEM) in 3 dimensions on the rotor bars of a small squirrel cage induction motor. The authors considered the magnetic forces and the centrifugal forces as sources which provoked the deformations and stresses on the rotor bars. The mechanical calculations have been performed after doing the electromagnetic Finite Element modeling on the motor in steady states with various slip conditions.

Kuhn-Tucker optimization based reliability analysis for probabilistic finite elements

NASA Technical Reports Server (NTRS)

Liu, W. K.; Besterfield, G.; Lawrence, M.; Belytschko, T.

1988-01-01

The fusion of probability finite element method (PFEM) and reliability analysis for fracture mechanics is considered. Reliability analysis with specific application to fracture mechanics is presented, and computational procedures are discussed. Explicit expressions for the optimization procedure with regard to fracture mechanics are given. The results show the PFEM is a very powerful tool in determining the second-moment statistics. The method can determine the probability of failure or fracture subject to randomness in load, material properties and crack length, orientation, and location.

System and method of forming nanostructured ferritic alloy

DOEpatents

Dial, Laura Cerully; DiDomizio, Richard; Alinger, Matthew Joseph; Huang, Shenyan

2016-07-26

A system for mechanical milling and a method of mechanical milling are disclosed. The system includes a container, a feedstock, and milling media. The container encloses a processing volume. The feedstock and the milling media are disposed in the processing volume of the container. The feedstock includes metal or alloy powder and a ceramic compound. The feedstock is mechanically milled in the processing volume using metallic milling media that includes a surface portion that has a carbon content less than about 0.4 weight percent.

Combined quantum and molecular mechanics (QM/MM).

PubMed

Friesner, Richard A

2004-12-01

We describe the current state of the art of mixed quantum mechanics/molecular mechanics (QM/MM) methodology, with a particular focus on modeling of enzymatic reactions. Over the past decade, the effectiveness of these methods has increased dramatically, based on improved quantum chemical methods, advances in the description of the QM/MM interface, and reductions in the cost/performance of computing hardware. Two examples of pharmaceutically relevant applications, cytochrome P450 and class C β-lactamase, are presented.: © 2004 Elsevier Ltd . All rights reserved.

Skeletal mechanism generation for surrogate fuels using directed relation graph with error propagation and sensitivity analysis

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

Niemeyer, Kyle E.; Sung, Chih-Jen; Raju, Mandhapati P.

2010-09-15

A novel implementation for the skeletal reduction of large detailed reaction mechanisms using the directed relation graph with error propagation and sensitivity analysis (DRGEPSA) is developed and presented with examples for three hydrocarbon components, n-heptane, iso-octane, and n-decane, relevant to surrogate fuel development. DRGEPSA integrates two previously developed methods, directed relation graph-aided sensitivity analysis (DRGASA) and directed relation graph with error propagation (DRGEP), by first applying DRGEP to efficiently remove many unimportant species prior to sensitivity analysis to further remove unimportant species, producing an optimally small skeletal mechanism for a given error limit. It is illustrated that the combination ofmore » the DRGEP and DRGASA methods allows the DRGEPSA approach to overcome the weaknesses of each, specifically that DRGEP cannot identify all unimportant species and that DRGASA shields unimportant species from removal. Skeletal mechanisms for n-heptane and iso-octane generated using the DRGEP, DRGASA, and DRGEPSA methods are presented and compared to illustrate the improvement of DRGEPSA. From a detailed reaction mechanism for n-alkanes covering n-octane to n-hexadecane with 2115 species and 8157 reactions, two skeletal mechanisms for n-decane generated using DRGEPSA, one covering a comprehensive range of temperature, pressure, and equivalence ratio conditions for autoignition and the other limited to high temperatures, are presented and validated. The comprehensive skeletal mechanism consists of 202 species and 846 reactions and the high-temperature skeletal mechanism consists of 51 species and 256 reactions. Both mechanisms are further demonstrated to well reproduce the results of the detailed mechanism in perfectly-stirred reactor and laminar flame simulations over a wide range of conditions. The comprehensive and high-temperature n-decane skeletal mechanisms are included as supplementary material with this article. (author)« less

Error analysis of mechanical system and wavelength calibration of monochromator

NASA Astrophysics Data System (ADS)

Zhang, Fudong; Chen, Chen; Liu, Jie; Wang, Zhihong

2018-02-01

This study focuses on improving the accuracy of a grating monochromator on the basis of the grating diffraction equation in combination with an analysis of the mechanical transmission relationship between the grating, the sine bar, and the screw of the scanning mechanism. First, the relationship between the mechanical error in the monochromator with the sine drive and the wavelength error is analyzed. Second, a mathematical model of the wavelength error and mechanical error is developed, and an accurate wavelength calibration method based on the sine bar's length adjustment and error compensation is proposed. Based on the mathematical model and calibration method, experiments using a standard light source with known spectral lines and a pre-adjusted sine bar length are conducted. The model parameter equations are solved, and subsequent parameter optimization simulations are performed to determine the optimal length ratio. Lastly, the length of the sine bar is adjusted. The experimental results indicate that the wavelength accuracy is ±0.3 nm, which is better than the original accuracy of ±2.6 nm. The results confirm the validity of the error analysis of the mechanical system of the monochromator as well as the validity of the calibration method.

Applications of FEM and BEM in two-dimensional fracture mechanics problems

NASA Technical Reports Server (NTRS)

Min, J. B.; Steeve, B. E.; Swanson, G. R.

1992-01-01

A comparison of the finite element method (FEM) and boundary element method (BEM) for the solution of two-dimensional plane strain problems in fracture mechanics is presented in this paper. Stress intensity factors (SIF's) were calculated using both methods for elastic plates with either a single-edge crack or an inclined-edge crack. In particular, two currently available programs, ANSYS for finite element analysis and BEASY for boundary element analysis, were used.

Fundamental Effects of Aging on Creep Properties of Solution-Treated Low-Carbon N-155 Alloy

NASA Technical Reports Server (NTRS)

Frey, D N; Freeman, J W; White, A E

1950-01-01

A method is developed whereby the fundamental mechanisms are investigated by which processing, heat treatment, and chemical composition control the properties of alloys at high temperatures. The method used metallographic examination -- both optical and electronic --studies of x-ray diffraction-line widths, intensities, and lattice parameters, and hardness surveys to evaluate fundamental structural conditions. Mechanical properties at high temperatures are then measured and correlated with these measured structural conditions. In accordance with this method, a study was made of the fundamental mechanism by which aging controlled the short-time creep and rupture properties of solution-treated low-carbon n-155 alloy at 1200 degrees F.

International Symposium on Numerical Methods in Engineering, 5th, Ecole Polytechnique Federale de Lausanne, Switzerland, Sept. 11-15, 1989, Proceedings. Volumes 1 & 2

NASA Astrophysics Data System (ADS)

Gruber, Ralph; Periaux, Jaques; Shaw, Richard Paul

Recent advances in computational mechanics are discussed in reviews and reports. Topics addressed include spectral superpositions on finite elements for shear banding problems, strain-based finite plasticity, numerical simulation of hypersonic viscous continuum flow, constitutive laws in solid mechanics, dynamics problems, fracture mechanics and damage tolerance, composite plates and shells, contact and friction, metal forming and solidification, coupling problems, and adaptive FEMs. Consideration is given to chemical flows, convection problems, free boundaries and artificial boundary conditions, domain-decomposition and multigrid methods, combustion and thermal analysis, wave propagation, mixed and hybrid FEMs, integral-equation methods, optimization, software engineering, and vector and parallel computing.

Collaborative research in cardiovascular dynamics and bone elasticity

NASA Technical Reports Server (NTRS)

1974-01-01

A collaborative research program covering a variety of topics of biomechanics and biomedical engineering within the fields of cardiovascular dynamics, respiration, bone elasticity and vestibular physiology is described. The goals of the research were to promote: (1) a better understanding of the mechanical behavior of the circulatory system and its control mechanisms; (2) development of noninvasive methods of measuring the changes in the mechanical properties of blood vessels and other cardiovascular parameters in man; (3) application of these noninvasive methods to examine in man the physiological effects of environmental changes, including earth-simulated gravitational changes; and (4) development of in-flight methods for studying the events which lead to post-flight postural hypotension.

A calibration method for the higher modes of a micro-mechanical cantilever

NASA Astrophysics Data System (ADS)

Shatil, N. R.; Homer, M. E.; Picco, L.; Martin, P. G.; Payton, O. D.

2017-05-01

Micro-mechanical cantilevers are increasingly being used as a characterisation tool in both material and biological sciences. New non-destructive applications are being developed that rely on the information encoded within the cantilever's higher oscillatory modes, such as atomic force microscopy techniques that measure the non-topographic properties of a sample. However, these methods require the spring constants of the cantilever at higher modes to be known in order to quantify their results. Here, we show how to calibrate the micro-mechanical cantilever and find the effective spring constant of any mode. The method is uncomplicated to implement, using only the properties of the cantilever and the fundamental mode that are straightforward to measure.

Low- and high-spin iron (II) complexes studied by effective crystal field method combined with molecular mechanics.

PubMed

Darkhovskii, M B; Pletnev, I V; Tchougréeff, A L

2003-11-15

A computational method targeted to Werner-type complexes is developed on the basis of quantum mechanical effective Hamiltonian crystal field (EHCF) methodology (previously proposed for describing electronic structure of transition metal complexes) combined with the Gillespie-Kepert version of molecular mechanics (MM). It is a special version of the hybrid quantum/MM approach. The MM part is responsible for representing the whole molecule, including ligand atoms and metal ion coordination sphere, but leaving out the effects of the d-shell. The quantum mechanical EHCF part is limited to the metal ion d-shell. The method reproduces with reasonable accuracy geometry and spin states of the Fe(II) complexes with monodentate and polydentate aromatic ligands with nitrogen donor atoms. In this setting a single set of MM parameters set is shown to be sufficient for handling all spin states of the complexes under consideration. Copyright 2003 Wiley Periodicals, Inc.

Mechanical properties of MEMS materials: reliability investigations by mechanical- and HRXRD-characterization related to environmental testing

NASA Astrophysics Data System (ADS)

Bandi, T.; Shea, H.; Neels, A.

2014-06-01

The performance and aging of MEMS often rely on the stability of the mechanical properties over time and under harsh conditions. An overview is given on methods to investigate small variations of the mechanical properties of structural MEMS materials by functional characterization, high-resolution x-ray diffraction methods (HR-XRD) and environmental testing. The measurement of the dynamical properties of micro-resonators is a powerful method for the investigation of elasticity variations in structures relevant to microtechnology. X-ray diffraction techniques are used to analyze residual strains and deformations with high accuracy and in a non-destructive manner at surfaces and in buried micro-structures. The influence of elevated temperatures and radiation damage on the performance of resonant microstructures with a focus on quartz and single crystal silicon is discussed and illustrated with examples including work done in our laboratories at CSEM and EPFL.

Mechanical and Microstructural Effects of Thermal Aging on Cast Duplex Stainless Steels by Experiment and Finite Element Method

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

Schwarm, Samuel C.; Mburu, Sarah N.; Kolli, Ratna P.

Cast duplex stainless steel piping in light water nuclear reactors expe- rience thermal aging embrittlement during operational service. Interest in extending the operational life to 80 years requires an increased understanding of the microstructural evolution and corresponding changes in mechanical behavior. We analyze the evolution of the microstructure during thermal aging of cast CF-3 and CF-8 stainless steels using electron microscopy and atom probe tomography. The evolution of the mechanical properties is measured concurrently by mechanical methods such as tensile tests, Charpy V-notch tests, and instrumented nanoinden- tation. A microstructure-based finite element method model is developed and uti- lized inmore » conjunction with the characterization results in order to correlate the local stress-strain effects in the microstructure with the bulk measurements. This work is supported by the DOE Nuclear Energy University Programs (NEUP), contract number DE-NE0000724.« less

Parametric instability in the high power era of Advanced LIGO

NASA Astrophysics Data System (ADS)

Hardwick, Terra; Blair, Carl; Kennedy, Ross; Evans, Matthew; Fritschel, Peter; LIGO Virgo Scientific Collaboration

2017-01-01

After the first direct detections of gravitational waves, Advanced LIGO aims to increase its detection rate during the upcoming science runs through a series of detector improvements, including increased optical power. Higher circulating power increases the likelihood for three-mode parametric instabilities (PIs), in which mechanical modes of the mirrors scatter light into higher-order optical modes in the cavity and the resulting optical modes reinforce the mechanical modes via radiation pressure. Currently, LIGO uses two PI mitigation methods: thermal tuning to change the cavity g-factor and effectively decrease the frequency overlap between mechanical and optical modes, and active damping of mechanical modes with electrostatic actuation. While the combined methods provide stability at the current operating power, there is evidence that these will be insufficient for the next planned power increase; future suppression methods including acoustic mode dampers and dynamic g-factor modulation are discussed.

Near re-entrant dense pattern optical multipass cell

NASA Technical Reports Server (NTRS)

Silver, Joel A. (Inventor)

2007-01-01

A multiple pass optical cell and method comprising providing a pair of opposed mirrors, one cylindrical and one spherical, introducing light into the cell via an entrance mechanism, and extracting light from the cell via an exit mechanism, wherein the entrance mechanism and exit mechanism are coextensive or non-coextensive.

Computational composite mechanics for aerospace propulsion structures

NASA Technical Reports Server (NTRS)

Chamis, C. C.

1986-01-01

Specialty methods are presented for the computational simulation of specific composite behavior. These methods encompass all aspects of composite mechanics, impact, progressive fracture and component specific simulation. Some of these methods are structured to computationally simulate, in parallel, the composite behavior and history from the initial fabrication through several missions and even to fracture. Select methods and typical results obtained from such simulations are described in detail in order to demonstrate the effectiveness of computationally simulating (1) complex composite structural behavior in general and (2) specific aerospace propulsion structural components in particular.

Method for hygromechanical characterization of graphite/epoxy composite

NASA Technical Reports Server (NTRS)

Yaniv, Gershon; Peimanidis, Gus; Daniel, Isaac M.

1987-01-01

An experimental method is described for measuring hygroscopic swelling strains and mechanical strains of moisture-conditioned composite specimens. The method consists of embedding encapsulated strain gages in the midplane of the composite laminate; thus it does not interfere with normal moisture diffusion. It is particularly suited for measuring moisture swelling coefficients and for mechanical testing of moisture-conditioned specimens at high strain rates. Results obtained by the embedded gage method were shown to be more reliable and reproducible than those obtained by surface gages, dial gages, or extensometers.

Method and apparatus for reducing the harmonic currents in alternating-current distribution networks

DOEpatents

Beverly, Leon H.; Hance, Richard D.; Kristalinski, Alexandr L.; Visser, Age T.

1996-01-01

An improved apparatus and method reduce the harmonic content of AC line and neutral line currents in polyphase AC source distribution networks. The apparatus and method employ a polyphase Zig-Zag transformer connected between the AC source distribution network and a load. The apparatus and method also employs a mechanism for increasing the source neutral impedance of the AC source distribution network. This mechanism can consist of a choke installed in the neutral line between the AC source and the Zig-Zag transformer.

Method and apparatus for reducing the harmonic currents in alternating-current distribution networks

DOEpatents

Beverly, L.H.; Hance, R.D.; Kristalinski, A.L.; Visser, A.T.

1996-11-19

An improved apparatus and method reduce the harmonic content of AC line and neutral line currents in polyphase AC source distribution networks. The apparatus and method employ a polyphase Zig-Zag transformer connected between the AC source distribution network and a load. The apparatus and method also employs a mechanism for increasing the source neutral impedance of the AC source distribution network. This mechanism can consist of a choke installed in the neutral line between the AC source and the Zig-Zag transformer. 23 figs.

Computational composite mechanics for aerospace propulsion structures

NASA Technical Reports Server (NTRS)

Chamis, Christos C.

1987-01-01

Specialty methods are presented for the computational simulation of specific composite behavior. These methods encompass all aspects of composite mechanics, impact, progressive fracture and component specific simulation. Some of these methods are structured to computationally simulate, in parallel, the composite behavior and history from the initial frabrication through several missions and even to fracture. Select methods and typical results obtained from such simulations are described in detail in order to demonstrate the effectiveness of computationally simulating: (1) complex composite structural behavior in general, and (2) specific aerospace propulsion structural components in particular.

The method of lines in three dimensional fracture mechanics

NASA Technical Reports Server (NTRS)

Gyekenyesi, J.; Berke, L.

1980-01-01

A review of recent developments in the calculation of design parameters for fracture mechanics by the method of lines (MOL) is presented. Three dimensional elastic and elasto-plastic formulations are examined and results from previous and current research activities are reported. The application of MOL to the appropriate partial differential equations of equilibrium leads to coupled sets of simultaneous ordinary differential equations. Solutions of these equations are obtained by the Peano-Baker and by the recurrance relations methods. The advantages and limitations of both solution methods from the computational standpoint are summarized.

Synthesis and optimization of four bar mechanism with six design parameters

NASA Astrophysics Data System (ADS)

Jaiswal, Ankur; Jawale, H. P.

2018-04-01

Function generation is synthesis of mechanism for specific task, involves complexity for specially synthesis above five precision of coupler points. Thus pertains to large structural error. The methodology for arriving to better precision solution is to use the optimization technique. Work presented herein considers methods of optimization of structural error in closed kinematic chain with single degree of freedom, for generating functions like log(x), ex, tan(x), sin(x) with five precision points. The equation in Freudenstein-Chebyshev method is used to develop five point synthesis of mechanism. The extended formulation is proposed and results are obtained to verify existing results in literature. Optimization of structural error is carried out using least square approach. Comparative structural error analysis is presented on optimized error through least square method and extended Freudenstein-Chebyshev method.

Application of micromechanics to the characterization of mortar by ultrasound.

PubMed

Hernández, M G; Anaya, J J; Izquierdo, M A G; Ullate, L G

2002-05-01

Mechanical properties of concrete and mortar structures can be estimated by ultrasonic non-destructive testing. When the ultrasonic velocity is known, there are standardized methods based on considering the concrete a homogeneous material. Cement composites, however, are heterogeneous and porous, and have a negative effect on the mechanical properties of structures. This work studies the impact of porosity on mechanical properties by considering concrete a multiphase material. A micromechanical model is applied in which the material is considered to consist of two phases: a solid matrix and pores. From this method, a set of expressions is obtained that relates the acoustic velocity and Young's modulus of mortar. Experimental work is based on non-destructive and destructive procedures over mortar samples whose porosity is varied. A comparison is drawn between micromechanical and standard methods, showing positive results for the method here proposed.

A discussion on the origin of quantum probabilities

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

Holik, Federico, E-mail: olentiev2@gmail.com; Departamento de Matemática - Ciclo Básico Común, Universidad de Buenos Aires - Pabellón III, Ciudad Universitaria, Buenos Aires; Sáenz, Manuel

We study the origin of quantum probabilities as arising from non-Boolean propositional-operational structures. We apply the method developed by Cox to non distributive lattices and develop an alternative formulation of non-Kolmogorovian probability measures for quantum mechanics. By generalizing the method presented in previous works, we outline a general framework for the deduction of probabilities in general propositional structures represented by lattices (including the non-distributive case). -- Highlights: •Several recent works use a derivation similar to that of R.T. Cox to obtain quantum probabilities. •We apply Cox’s method to the lattice of subspaces of the Hilbert space. •We obtain a derivationmore » of quantum probabilities which includes mixed states. •The method presented in this work is susceptible to generalization. •It includes quantum mechanics and classical mechanics as particular cases.« less

Iterative integral parameter identification of a respiratory mechanics model.

PubMed

Schranz, Christoph; Docherty, Paul D; Chiew, Yeong Shiong; Möller, Knut; Chase, J Geoffrey

2012-07-18

Patient-specific respiratory mechanics models can support the evaluation of optimal lung protective ventilator settings during ventilation therapy. Clinical application requires that the individual's model parameter values must be identified with information available at the bedside. Multiple linear regression or gradient-based parameter identification methods are highly sensitive to noise and initial parameter estimates. Thus, they are difficult to apply at the bedside to support therapeutic decisions. An iterative integral parameter identification method is applied to a second order respiratory mechanics model. The method is compared to the commonly used regression methods and error-mapping approaches using simulated and clinical data. The clinical potential of the method was evaluated on data from 13 Acute Respiratory Distress Syndrome (ARDS) patients. The iterative integral method converged to error minima 350 times faster than the Simplex Search Method using simulation data sets and 50 times faster using clinical data sets. Established regression methods reported erroneous results due to sensitivity to noise. In contrast, the iterative integral method was effective independent of initial parameter estimations, and converged successfully in each case tested. These investigations reveal that the iterative integral method is beneficial with respect to computing time, operator independence and robustness, and thus applicable at the bedside for this clinical application.

Multi-Region Boundary Element Analysis for Coupled Thermal-Fracturing Processes in Geomaterials

NASA Astrophysics Data System (ADS)

Shen, Baotang; Kim, Hyung-Mok; Park, Eui-Seob; Kim, Taek-Kon; Wuttke, Manfred W.; Rinne, Mikael; Backers, Tobias; Stephansson, Ove

2013-01-01

This paper describes a boundary element code development on coupled thermal-mechanical processes of rock fracture propagation. The code development was based on the fracture mechanics code FRACOD that has previously been developed by Shen and Stephansson (Int J Eng Fracture Mech 47:177-189, 1993) and FRACOM (A fracture propagation code—FRACOD, User's manual. FRACOM Ltd. 2002) and simulates complex fracture propagation in rocks governed by both tensile and shear mechanisms. For the coupled thermal-fracturing analysis, an indirect boundary element method, namely the fictitious heat source method, was implemented in FRACOD to simulate the temperature change and thermal stresses in rocks. This indirect method is particularly suitable for the thermal-fracturing coupling in FRACOD where the displacement discontinuity method is used for mechanical simulation. The coupled code was also extended to simulate multiple region problems in which rock mass, concrete linings and insulation layers with different thermal and mechanical properties were present. Both verification and application cases were presented where a point heat source in a 2D infinite medium and a pilot LNG underground cavern were solved and studied using the coupled code. Good agreement was observed between the simulation results, analytical solutions and in situ measurements which validates an applicability of the developed coupled code.

Exploring chemical reaction mechanisms through harmonic Fourier beads path optimization.

PubMed

Khavrutskii, Ilja V; Smith, Jason B; Wallqvist, Anders

2013-10-28

Here, we apply the harmonic Fourier beads (HFB) path optimization method to study chemical reactions involving covalent bond breaking and forming on quantum mechanical (QM) and hybrid QM∕molecular mechanical (QM∕MM) potential energy surfaces. To improve efficiency of the path optimization on such computationally demanding potentials, we combined HFB with conjugate gradient (CG) optimization. The combined CG-HFB method was used to study two biologically relevant reactions, namely, L- to D-alanine amino acid inversion and alcohol acylation by amides. The optimized paths revealed several unexpected reaction steps in the gas phase. For example, on the B3LYP∕6-31G(d,p) potential, we found that alanine inversion proceeded via previously unknown intermediates, 2-iminopropane-1,1-diol and 3-amino-3-methyloxiran-2-ol. The CG-HFB method accurately located transition states, aiding in the interpretation of complex reaction mechanisms. Thus, on the B3LYP∕6-31G(d,p) potential, the gas phase activation barriers for the inversion and acylation reactions were 50.5 and 39.9 kcal∕mol, respectively. These barriers determine the spontaneous loss of amino acid chirality and cleavage of peptide bonds in proteins. We conclude that the combined CG-HFB method further advances QM and QM∕MM studies of reaction mechanisms.

Classification of cryocoolers

NASA Technical Reports Server (NTRS)

Walker, G.

1985-01-01

A great diversity of methods and mechanisms were devised to effect cryogenic refrigeration. The basic parameters and considerations affecting the selection of a particular system are reviewed. A classification scheme for mechanical cryocoolers is presented. An important distinguishing feature is the incorporation or not of a regenerative heat exchanger, of valves, and of the method for achieving a pressure variation.

How to Transform Mechanical Work into Electrical Energy Using a Capacitor

ERIC Educational Resources Information Center

Skumiel, A.

2011-01-01

In this paper the method of converting mechanical work into electrical energy with the participation of a preliminarily charged condenser while the electrodes are sliding in it is presented. Using this method, we can obtain a considerable increase of converted electrical power, depending on the initial energy of the charged condenser, distance…

Method of enhancing radiation response of radiation detection materials

DOEpatents

Miller, Steven D.

1997-01-01

The present invention is a method of increasing radiation response of a radiation detection material for a given radiation signal by first pressurizing the radiation detection material. Pressurization may be accomplished by any means including mechanical and/or hydraulic. In this application, the term "pressure" includes fluid pressure and/or mechanical stress.

Alternative evaluation of innovations’ effectiveness in mechanical engineering

NASA Astrophysics Data System (ADS)

Puryaev, A. S.

2017-09-01

The aim of present work is approbation of the developed technique for assessing innovations’ effectiveness. We demonstrate an alternative assessment of innovations’ effectiveness (innovation projects) in mechanical engineering on illustrative example. It is proposed as an alternative to the traditional method technique based on the value concept and the method of “Cash flow”.

Data for prediction of mechanical properties of aspen flakeboards

Treesearch

C. G. Carll; P. Wang

1983-01-01

This research compared two methods of producing flakeboards with uniform density distribution (which could then be used to predict bending properties of flakeboards with density gradients). One of the methods was suspected of producing weak boards because it involved exertion of high pressures on cold mats. Although differences were found in mechanical properties of...

a Numerical Method for Stability Analysis of Pinned Flexible Mechanisms

NASA Astrophysics Data System (ADS)

Beale, D. G.; Lee, S. W.

1996-05-01

A technique is presented to investigate the stability of mechanisms with pin-jointed flexible members. The method relies on a special floating frame from which elastic link co-ordinates are defined. Energies are easily developed for use in a Lagrange equation formulation, leading to a set of non-linear and mixed ordinary differential-algebraic equations of motion with constraints. Stability and bifurcation analysis is handled using a numerical procedure (generalized co-ordinate partitioning) that avoids the tedious and difficult task of analytically reducing the system of equations to a number equalling the system degrees of freedom. The proposed method was then applied to (1) a slider-crank mechanism with a flexible connecting rod and crank of constant rotational speed, and (2) a four-bar linkage with a flexible coupler with a constant speed crank. In both cases, a single pinned-pinned beam bending mode is employed to develop resonance curves and stability boundaries in the crank length-crank speed parameter plane. Flip and fold bifurcations are common occurrences in both mechanisms. The accuracy of the proposed method was also verified by comparison with previous experimental results [1].

Tolerance analyses of a quadrupole magnet for advanced photon source upgrade

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

Liu, J., E-mail: Jieliu@aps.anl.gov; Jaski, M., E-mail: jaski@aps.anl.gov; Borland, M., E-mail: borland@aps.anl.gov

2016-07-27

Given physics requirements, the mechanical fabrication and assembly tolerances for storage ring magnets can be calculated using analytical methods [1, 2]. However, this method is not easy for complicated magnet designs [1]. In this paper, a novel method is proposed to determine fabrication and assembly tolerances consistent with physics requirements, through a combination of magnetic and mechanical tolerance analyses. In this study, finite element analysis using OPERA is conducted to estimate the effect of fabrication and assembly errors on the magnetic field of a quadrupole magnet and to determine the allowable tolerances to achieve the specified magnetic performances. Based onmore » the study, allowable fabrication and assembly tolerances for the quadrupole assembly are specified for the mechanical design of the quadrupole magnet. Next, to achieve the required assembly level tolerances, mechanical tolerance stackup analyses using a 3D tolerance analysis package are carried out to determine the part and subassembly level fabrication tolerances. This method can be used to determine the tolerances for design of other individual magnets and of magnet strings.« less

Gas-evaporation in low-gravity field (cogelation mechanism of metal vapors) (M-14)

NASA Technical Reports Server (NTRS)

Wada, N.

1993-01-01

When metal and alloy compounds are heated and vaporized in a rare gas such as helium, argon, or xenon, the vaporized substances diffused in the rare gas are supersaturated resulting in a smoke of fine particles of the material congealing as snow or fog. The gas vaporizing method is a fine particle generation method. Though the method has a variety of applications, the material vapor flow is disturbed by gravitational convection on Earth. The inability to elucidate the fine particle generation mechanism results in an obstruction to improving the method to mass production levels. As no convection occurs in microgravity in space, the fine particle generation mechanism influenced only by diffusion can be investigated. Investigators expect that excellent particles with homogeneous diameter distribution can be obtained. Experiment data and facts will assist in improving efficiency, quality, and scale or production processes including element processes such as vaporization, diffusion, and condensation. The objective of this experiment is to obtain important information related to the mechanism of particle formation in the gas atmosphere (smoke particles) and the production of submicron powders of extremely uniform size.

Teaching fluid mechanics to high schoolers: methods, challenges, and outcome

NASA Astrophysics Data System (ADS)

Manikantan, Harishankar

2017-11-01

This talk will summarize the goals, methods, and both short- and long-term feedback from two high-school-level courses in fluid mechanics involving 43 students and cumulatively spanning over 100 hours of instruction. The goals of these courses were twofold: (a) to spark an interest in science and engineering and attract a more diverse demographic into college-level STEM programs; and (b) to train students in a `college-like' method of approaching the physics of common phenomena, with fluid mechanics as the context. The methods of instruction included classes revolving around the idea of dispelling misconceptions, group activities, `challenge' rounds and mock design projects to use fluid mechanics phenomena to achieve a specified goal, and simple hands-on experiments. The feedback during instruction was overwhelmingly positive, particularly in terms of a changing and favorable attitude towards math and engineering. Long after the program, a visible impact lies in a diverse group of students acknowledging that the course had a positive effect in their decision to choose an engineering or science major in a four-year college.

Bioengineered anterior cruciate ligament

NASA Technical Reports Server (NTRS)

Martin, Ivan (Inventor); Altman, Gregory (Inventor); Kaplan, David (Inventor); Vunjak-Novakovic, Gordana (Inventor)

2001-01-01

The present invention provides a method for producing an anterior cruciate ligament ex vivo. The method comprises seeding pluripotent stem cells in a three dimensional matrix, anchoring the seeded matrix by attachment to two anchors, and culturing the cells within the matrix under conditions appropriate for cell growth and regeneration, while subjecting the matrix to one or more mechanical forces via movement of one or both of the attached anchors. Bone marrow stromal cells are preferably used as the pluripotent cells in the method. Suitable matrix materials are materials to which cells can adhere, such as a gel made from collagen type I. Suitable anchor materials are materials to which the matrix can attach, such as Goinopra coral and also demineralized bone. Optimally, the mechanical forces to which the matrix is subjected mimic mechanical stimuli experienced by an anterior cruciate ligament in vivo. This is accomplished by delivering the appropriate combination of tension, compression, torsion, and shear, to the matrix. The bioengineered ligament which is produced by this method is characterized by a cellular orientation and/or matrix crimp pattern in the direction of the applied mechanical forces, and also by the production of collagen type I, collagen type III, and fibronectin proteins along the axis of mechanical load produced by the mechanical forces. Optimally, the ligament produced has fiber bundles which are arranged into a helical organization. The method for producing an anterior cruciate ligament can be adapted to produce a wide range of tissue types ex vivo by adapting the anchor size and attachment sites to reflect the size of the specific type of tissue to be produced, and also adapting the specific combination of forces applied, to mimic the mechanical stimuli experienced in vivo by the specific type of tissue to be produced. The methods of the present invention can be further modified to incorporate other stimuli experienced in vivo by the particular developing tissue, some examples of the stimuli being chemical stimuli, and electro-magnetic stimuli. Some examples of tissue which can be produced include other ligaments in the body (hand, wrist, elbow, knee), tendon, cartilage, bone, muscle, and blood vessels.

Toward Determining ATPase Mechanism in ABC Transporters: Development of the Reaction Path–Force Matching QM/MM Method

PubMed Central

Zhou, Y.; Ojeda-May, P.; Nagaraju, M.; Pu, J.

2016-01-01

Adenosine triphosphate (ATP)-binding cassette (ABC) transporters are ubiquitous ATP-dependent membrane proteins involved in translocations of a wide variety of substrates across cellular membranes. To understand the chemomechanical coupling mechanism as well as functional asymmetry in these systems, a quantitative description of how ABC transporters hydrolyze ATP is needed. Complementary to experimental approaches, computer simulations based on combined quantum mechanical and molecular mechanical (QM/MM) potentials have provided new insights into the catalytic mechanism in ABC transporters. Quantitatively reliable determination of the free energy requirement for enzymatic ATP hydrolysis, however, requires substantial statistical sampling on QM/MM potential. A case study shows that brute force sampling of ab initio QM/MM (AI/MM) potential energy surfaces is computationally impractical for enzyme simulations of ABC transporters. On the other hand, existing semiempirical QM/MM (SE/MM) methods, although affordable for free energy sampling, are unreliable for studying ATP hydrolysis. To close this gap, a multiscale QM/MM approach named reaction path–force matching (RP–FM) has been developed. In RP–FM, specific reaction parameters for a selected SE method are optimized against AI reference data along reaction paths by employing the force matching technique. The feasibility of the method is demonstrated for a proton transfer reaction in the gas phase and in solution. The RP–FM method may offer a general tool for simulating complex enzyme systems such as ABC transporters. PMID:27498639

Feed mechanism and method for feeding minute items

DOEpatents

Stringer, Timothy Kent; Yerganian, Simon Scott

2012-11-06

A feeding mechanism and method for feeding minute items, such as capacitors, resistors, or solder preforms. The mechanism is adapted to receive a plurality of the randomly-positioned and randomly-oriented extremely small or minute items, and to isolate, orient, and position the items in a specific repeatable pickup location wherefrom they may be removed for use by, for example, a computer-controlled automated assembly machine. The mechanism comprises a sliding shelf adapted to receive and support the items; a wiper arm adapted to achieve a single even layer of the items; and a pushing arm adapted to push the items into the pickup location. The mechanism can be adapted for providing the items with a more exact orientation, and can also be adapted for use in a liquid environment.

Feed mechanism and method for feeding minute items

DOEpatents

Stringer, Timothy Kent [Bucyrus, KS; Yerganian, Simon Scott [Lee's Summit, MO

2009-10-20

A feeding mechanism and method for feeding minute items, such as capacitors, resistors, or solder preforms. The mechanism is adapted to receive a plurality of the randomly-positioned and randomly-oriented extremely small or minute items, and to isolate, orient, and position one or more of the items in a specific repeatable pickup location wherefrom they may be removed for use by, for example, a computer-controlled automated assembly machine. The mechanism comprises a sliding shelf adapted to receive and support the items; a wiper arm adapted to achieve a single even layer of the items; and a pushing arm adapted to push the items into the pickup location. The mechanism can be adapted for providing the items with a more exact orientation, and can also be adapted for use in a liquid environment.

Modeling material interfaces with hybrid adhesion method

DOE PAGES

Brown, Nicholas Taylor; Qu, Jianmin; Martinez, Enrique

2017-01-27

A molecular dynamics simulation approach is presented to approximate layered material structures using discrete interatomic potentials through classical mechanics and the underlying principles of quantum mechanics. This method isolates the energetic contributions of the system into two pure material layers and an interfacial region used to simulate the adhesive properties of the diffused interface. The strength relationship of the adhesion contribution is calculated through small-scale separation calculations and applied to the molecular surfaces through an inter-layer bond criterion. By segregating the contributions into three regions and accounting for the interfacial excess energies through the adhesive surface bonds, it is possiblemore » to model each material with an independent potential while maintaining an acceptable level of accuracy in the calculation of mechanical properties. This method is intended for the atomistic study of the delamination mechanics, typically observed in thin-film applications. Therefore, the work presented in this paper focuses on mechanical tensile behaviors, with observations in the elastic modulus and the delamination failure mode. To introduce the hybrid adhesion method, we apply the approach to an ideal bulk copper sample, where an interface is created by disassociating the force potential in the middle of the structure. Various mechanical behaviors are compared to a standard EAM control model to demonstrate the adequacy of this approach in a simple setting. In addition, we demonstrate the robustness of this approach by applying it on (1) a Cu-Cu 2O interface with interactions between two atom types, and (2) an Al-Cu interface with two dissimilar FCC lattices. These additional examples are verified against EAM and COMB control models to demonstrate the accurate simulation of failure through delamination, and the formation and propagation of dislocations under loads. Finally, the results conclude that by modeling the energy contributions of an interface using hybrid adhesion bonds, we can provide an accurate approximation method for studies of large-scale mechanical properties, as well as the representation of various delamination phenomena at the atomic scale.« less

Spectral methods and their implementation to solution of aerodynamic and fluid mechanic problems

NASA Technical Reports Server (NTRS)

Streett, C. L.

1987-01-01

Fundamental concepts underlying spectral collocation methods, especially pertaining to their use in the solution of partial differential equations, are outlined. Theoretical accuracy results are reviewed and compared with results from test problems. A number of practical aspects of the construction and use of spectral methods are detailed, along with several solution schemes which have found utility in applications of spectral methods to practical problems. Results from a few of the successful applications of spectral methods to problems of aerodynamic and fluid mechanic interest are then outlined, followed by a discussion of the problem areas in spectral methods and the current research under way to overcome these difficulties.

Mechanical System Reliability and Cost Integration Using a Sequential Linear Approximation Method

NASA Technical Reports Server (NTRS)

Kowal, Michael T.

1997-01-01

The development of new products is dependent on product designs that incorporate high levels of reliability along with a design that meets predetermined levels of system cost. Additional constraints on the product include explicit and implicit performance requirements. Existing reliability and cost prediction methods result in no direct linkage between variables affecting these two dominant product attributes. A methodology to integrate reliability and cost estimates using a sequential linear approximation method is proposed. The sequential linear approximation method utilizes probability of failure sensitivities determined from probabilistic reliability methods as well a manufacturing cost sensitivities. The application of the sequential linear approximation method to a mechanical system is demonstrated.

Simplified computational methods for elastic and elastic-plastic fracture problems

NASA Technical Reports Server (NTRS)

Atluri, Satya N.

1992-01-01

An overview is given of some of the recent (1984-1991) developments in computational/analytical methods in the mechanics of fractures. Topics covered include analytical solutions for elliptical or circular cracks embedded in isotropic or transversely isotropic solids, with crack faces being subjected to arbitrary tractions; finite element or boundary element alternating methods for two or three dimensional crack problems; a 'direct stiffness' method for stiffened panels with flexible fasteners and with multiple cracks; multiple site damage near a row of fastener holes; an analysis of cracks with bonded repair patches; methods for the generation of weight functions for two and three dimensional crack problems; and domain-integral methods for elastic-plastic or inelastic crack mechanics.

Relationship between mechanical dyssynchrony and intra-operative electrical delay times in patients undergoing cardiac resynchronization therapy

PubMed Central

2014-01-01

Background It is important to understand the relationship between electrical and mechanical ventricular activation in CRT patients. By measuring local electrical activation at multiple locations within the coronary veins and myocardial contraction at the same locations in the left ventricle, we determined the relationship between electrical and mechanical activation at potential left ventricular pacing locations. Methods In this study, mechanical contraction times were computed using high temporal resolution cine cardiovascular magnetic resonance (CMR) data, while electrical activation times were derived from intra-procedural local electrograms. Results In our cohort, there was a strong correlation between electrical and mechanical delay times within each patient (R2 = 0.78 ± 0.23). Additionally, the latest electrically activated location corresponded with the latest mechanically contracting location in 91% of patients. Conclusions This study provides initial evidence that our method of obtaining non-invasive mechanical activation patterns accurately reflects the underlying electromechanical substrate of intraventricular dyssynchrony. PMID:24393383

Fracture Mechanical Analysis of Open Cell Ceramic Foams Under Thermal Shock Loading

NASA Astrophysics Data System (ADS)

Settgast, C.; Abendroth, M.; Kuna, M.

2016-11-01

Ceramic foams made by replica techniques containing sharp-edged cavities, which are potential crack initiators and therefore have to be analyzed using fracture mechanical methods. The ceramic foams made of novel carbon bonded alumina are used as filters in metal melt filtration applications, where the filters are exposed to a thermal shock. During the casting process the filters experience a complex thermo-mechanical loading, which is difficult to measure. Modern numerical methods allow the simulation of such complex processes. As a simplified foam structure an open Kelvin cell is used as a representative volume element. A three-dimensional finite element model containing realistic sharp-edged cavities and three-dimensional sub-models along these sharp edges are used to compute the transient temperature, stress and strain fields at the Kelvin foam. The sharp edges are evaluated using fracture mechanical methods like the J-integral technique. The results of this study describe the influence of the pore size, relative density of the ceramic foam, the heat transfer and selected material parameters on the fracture mechanical behaviour.

An efficient method to prepare magnetic hydroxyapatite-functionalized multi-walled carbon nanotubes nanocomposite for bone defects.

PubMed

Afroze, J D; Abden, M J; Islam, M A

2018-05-01

Hydroxyapatite-functionalized multi-walled carbon nanotube (HA-fMWCNT) magnetic nanocomposite was successfully prepared using a novel slurry-compounding method. The prepared HA-fMWCNT nanocomposite with the addition of small amount (0.5 wt%) of fMWCNT exhibited much greater improvement in mechanical properties due to strong interfacial adhesion between acid-treated MWCNTs fillers and HA matrix, thus efficient stress transfer to nanotubes from the matrix. The nanocomposite exhibited excellent haemocompatibility. Fractographic analysis was performed in order to understand the fracture behavior and toughening mechanisms. The fracture mechanisms and micro-deformation were examined by studying the microstructure of arrested crack tips using field emission scanning electron microscopy (FESEM). The origination and formation of micro-cracks are the dominant fracture mechanisms and micro-deformation in the HA-fMWCNTs nanocomposite. The developed new method enables to the fabrication of magnetic HA-fMWCNTs nanocomposite with superior mechanical performance may be potential for application as high load-bearing bone implants in the biomedical field. Copyright © 2018 Elsevier B.V. All rights reserved.

Effects of different mechanized soil fertilization methods on corn soil fertility under continuous cropping

NASA Astrophysics Data System (ADS)

Shi, Qingwen; Wang, Huixin; Bai, Chunming; Wu, Di; Song, Qiaobo; Gao, Depeng; Dong, Zengqi; Cheng, Xin; Dong, Qiping; Zhang, Yahao; Mu, Jiahui; Chen, Qinghong; Liao, Wenqing; Qu, Tianru; Zhang, Chunling; Zhang, Xinyu; Liu, Yifei; Han, Xiaori

2017-05-01

Experiments for mechanized soil fertilization for corns were conducted in Faku demonstration zone. On this basis, we studied effects on corn soil fertility under continuous cropping due to different mechanized soil fertilization methods. Our study would serve as a theoretical basis further for mechanized soil fertilization improvement and soil quality improvement in brown soil area. Based on the survey of soil physical characteristics during different corn growth periods, we collected soil samples from different corn growth periods to determine and make statistical analysis accordingly. Stalk returning to field with deep tillage proved to be the most effective on available nutrient improvement for arable soil in the demonstration zone. Different mechanized soil fertilization methods were remarkably effective on total phosphorus improvement for arable soil in the demonstration zone, while less effective on total nitrogen or total potassium, and not so effective on C/N ratio in soil. Stalk returning with deep tillage was more favorable to improve content of organic matter in soil, when compared with surface application, and organic granular fertilizer more favorable when compared with decomposed cow dung for such a purpose, too.

An automated method to find reaction mechanisms and solve the kinetics in organometallic catalysis.

PubMed

Varela, J A; Vázquez, S A; Martínez-Núñez, E

2017-05-01

A novel computational method is proposed in this work for use in discovering reaction mechanisms and solving the kinetics of transition metal-catalyzed reactions. The method does not rely on either chemical intuition or assumed a priori mechanisms, and it works in a fully automated fashion. Its core is a procedure, recently developed by one of the authors, that combines accelerated direct dynamics with an efficient geometry-based post-processing algorithm to find transition states (Martinez-Nunez, E., J. Comput. Chem. 2015 , 36 , 222-234). In the present work, several auxiliary tools have been added to deal with the specific features of transition metal catalytic reactions. As a test case, we chose the cobalt-catalyzed hydroformylation of ethylene because of its well-established mechanism, and the fact that it has already been used in previous automated computational studies. Besides the generally accepted mechanism of Heck and Breslow, several side reactions, such as hydrogenation of the alkene, emerged from our calculations. Additionally, the calculated rate law for the hydroformylation reaction agrees reasonably well with those obtained in previous experimental and theoretical studies.

Coupling functions: Universal insights into dynamical interaction mechanisms

NASA Astrophysics Data System (ADS)

Stankovski, Tomislav; Pereira, Tiago; McClintock, Peter V. E.; Stefanovska, Aneta

2017-10-01

The dynamical systems found in nature are rarely isolated. Instead they interact and influence each other. The coupling functions that connect them contain detailed information about the functional mechanisms underlying the interactions and prescribe the physical rule specifying how an interaction occurs. A coherent and comprehensive review is presented encompassing the rapid progress made recently in the analysis, understanding, and applications of coupling functions. The basic concepts and characteristics of coupling functions are presented through demonstrative examples of different domains, revealing the mechanisms and emphasizing their multivariate nature. The theory of coupling functions is discussed through gradually increasing complexity from strong and weak interactions to globally coupled systems and networks. A variety of methods that have been developed for the detection and reconstruction of coupling functions from measured data is described. These methods are based on different statistical techniques for dynamical inference. Stemming from physics, such methods are being applied in diverse areas of science and technology, including chemistry, biology, physiology, neuroscience, social sciences, mechanics, and secure communications. This breadth of application illustrates the universality of coupling functions for studying the interaction mechanisms of coupled dynamical systems.

Facile mechanical shaking method is an improved isolation approach for islet preparation and transplantation.

PubMed

Yin, Nina; Chen, Tao; Yu, Yuling; Han, Yongming; Yan, Fei; Zheng, Zhou; Chen, Zebin

2016-12-01

Successful islet isolation is crucial for islet transplantation and cell treatment for type 1 diabetes. Current isolation methods are able to obtain 500-1,000 islets per rat, which results in a waste of ≥50% of total islets. In the present study, a facile mechanical shaking method for improving islet yield (up to 1,500 per rat) was developed and summarized, which was demonstrated to be more effective than the existing well-established stationary method. The present results showed that isolated islets have a maximum yield of 1,326±152 when shaking for 15 min for the fully-cannulated pancreas. For both fully-cannulated and half-cannulated pancreas in the presence of rat DNAse inhibitor, the optimal shaking time was amended to 20 min with a further increased yield of 1,344±134 and 1,286±124 islets, respectively. Furthermore, the majority of the isolated islets were morphologically intact with a well-defined surface and almost no central necrotic zone, which suggested that the condition of islets obtained via the mechanical shaking method was consistent with the stationary method. Islet size distribution was also calculated and it was demonstrated that islets from the stationary method exhibited the same size distribution as the non-cannulated group, which had more larger islets than the fully-cannulated and half-cannulated groups isolated via the shaking method. In addition, the results of glucose challenge showed that the refraction index of each group was >2.5, which indicated the well-preserved function of isolated islets. Furthermore, the transplanted islets exhibited a therapeutic effect after 1 day of transplantation; however, they failed to control blood glucose levels after ~7 days of transplantation. In conclusion, these results demonstrated that the facile mechanical shaking method may markedly improve the yield of rat islet isolation, and in vitro and in vivo investigation demonstrated the well-preserved function of isolated islets in the control of blood glucose. Therefore, the facile mechanical shaking method may be an alternative improved procedure to obtain higher islet yield for islet preparation and transplantation in the treatment of type 1 diabetes.

Mechanical Testing of Hydrogels in Cartilage Tissue Engineering: Beyond the Compressive Modulus

PubMed Central

Xiao, Yinghua; Friis, Elizabeth A.; Gehrke, Stevin H.

2013-01-01

Injuries to articular cartilage result in significant pain to patients and high medical costs. Unfortunately, cartilage repair strategies have been notoriously unreliable and/or complex. Biomaterial-based tissue-engineering strategies offer great promise, including the use of hydrogels to regenerate articular cartilage. Mechanical integrity is arguably the most important functional outcome of engineered cartilage, although mechanical testing of hydrogel-based constructs to date has focused primarily on deformation rather than failure properties. In addition to deformation testing, as the field of cartilage tissue engineering matures, this community will benefit from the addition of mechanical failure testing to outcome analyses, given the crucial clinical importance of the success of engineered constructs. However, there is a tremendous disparity in the methods used to evaluate mechanical failure of hydrogels and articular cartilage. In an effort to bridge the gap in mechanical testing methods of articular cartilage and hydrogels in cartilage regeneration, this review classifies the different toughness measurements for each. The urgency for identifying the common ground between these two disparate fields is high, as mechanical failure is ready to stand alongside stiffness as a functional design requirement. In comparing toughness measurement methods between hydrogels and cartilage, we recommend that the best option for evaluating mechanical failure of hydrogel-based constructs for cartilage tissue engineering may be tensile testing based on the single edge notch test, in part because specimen preparation is more straightforward and a related American Society for Testing and Materials (ASTM) standard can be adopted in a fracture mechanics context. PMID:23448091

Comparative study of key exchange and authentication methods in application, transport and network level security mechanisms

NASA Astrophysics Data System (ADS)

Fathirad, Iraj; Devlin, John; Jiang, Frank

2012-09-01

The key-exchange and authentication are two crucial elements of any network security mechanism. IPsec, SSL/TLS, PGP and S/MIME are well-known security approaches in providing security service to network, transport and application layers; these protocols use different methods (based on their requirements) to establish keying materials and authenticates key-negotiation and participated parties. This paper studies and compares the authenticated key negotiation methods in mentioned protocols.

Application of finite element method in mechanical design of automotive parts

NASA Astrophysics Data System (ADS)

Gu, Suohai

2017-09-01

As an effective numerical analysis method, finite element method (FEM) has been widely used in mechanical design and other fields. In this paper, the development of FEM is introduced firstly, then the specific steps of FEM applications are illustrated and the difficulties of FEM are summarized in detail. Finally, applications of FEM in automobile components such as automobile wheel, steel plate spring, body frame, shaft parts and so on are summarized, compared with related research experiments.

Comparison of updated Lagrangian FEM with arbitrary Lagrangian Eulerian method for 3D thermo-mechanical extrusion of a tube profile

NASA Astrophysics Data System (ADS)

Kronsteiner, J.; Horwatitsch, D.; Zeman, K.

2017-10-01

Thermo-mechanical numerical modelling and simulation of extrusion processes faces several serious challenges. Large plastic deformations in combination with a strong coupling of thermal with mechanical effects leads to a high numerical demand for the solution as well as for the handling of mesh distortions. The two numerical methods presented in this paper also reflect two different ways to deal with mesh distortions. Lagrangian Finite Element Methods (FEM) tackle distorted elements by building a new mesh (called re-meshing) whereas Arbitrary Lagrangian Eulerian (ALE) methods use an "advection" step to remap the solution from the distorted to the undistorted mesh. Another difference between conventional Lagrangian and ALE methods is the separate treatment of material and mesh in ALE, allowing the definition of individual velocity fields. In theory, an ALE formulation contains the Eulerian formulation as a subset to the Lagrangian description of the material. The investigations presented in this paper were dealing with the direct extrusion of a tube profile using EN-AW 6082 aluminum alloy and a comparison of experimental with Lagrangian and ALE results. The numerical simulations cover the billet upsetting and last until one third of the billet length is extruded. A good qualitative correlation of experimental and numerical results could be found, however, major differences between Lagrangian and ALE methods concerning thermo-mechanical coupling lead to deviations in the thermal results.

Spot breeding method to evaluate the determinism of magnetorheological finishing

NASA Astrophysics Data System (ADS)

Yang, Hang; He, Jianguo; Huang, Wen; Zhang, Yunfei

2017-03-01

The influences of immersion depth of magnetorheological finishing (MRF) on the shape and material removal rate (MRR) of removal function are theoretically investigated to establish the spot transition mechanism. Based on this mechanism, for the first time, the spot breeding method to predict the shape and removal rate of MRF spot is proposed. The UBK7 optical parts are polished to verify the proposed method on experimental installation PKC-1000Q2 developed by ourselves. The experimental results reveal that the predictions of shape and MRR with this method are precise. The proposed method provides a basis for analyzing the determinism of MRF due to geometry of the process.

Mathematical modeling and computational prediction of cancer drug resistance.

PubMed

Sun, Xiaoqiang; Hu, Bin

2017-06-23

Diverse forms of resistance to anticancer drugs can lead to the failure of chemotherapy. Drug resistance is one of the most intractable issues for successfully treating cancer in current clinical practice. Effective clinical approaches that could counter drug resistance by restoring the sensitivity of tumors to the targeted agents are urgently needed. As numerous experimental results on resistance mechanisms have been obtained and a mass of high-throughput data has been accumulated, mathematical modeling and computational predictions using systematic and quantitative approaches have become increasingly important, as they can potentially provide deeper insights into resistance mechanisms, generate novel hypotheses or suggest promising treatment strategies for future testing. In this review, we first briefly summarize the current progress of experimentally revealed resistance mechanisms of targeted therapy, including genetic mechanisms, epigenetic mechanisms, posttranslational mechanisms, cellular mechanisms, microenvironmental mechanisms and pharmacokinetic mechanisms. Subsequently, we list several currently available databases and Web-based tools related to drug sensitivity and resistance. Then, we focus primarily on introducing some state-of-the-art computational methods used in drug resistance studies, including mechanism-based mathematical modeling approaches (e.g. molecular dynamics simulation, kinetic model of molecular networks, ordinary differential equation model of cellular dynamics, stochastic model, partial differential equation model, agent-based model, pharmacokinetic-pharmacodynamic model, etc.) and data-driven prediction methods (e.g. omics data-based conventional screening approach for node biomarkers, static network approach for edge biomarkers and module biomarkers, dynamic network approach for dynamic network biomarkers and dynamic module network biomarkers, etc.). Finally, we discuss several further questions and future directions for the use of computational methods for studying drug resistance, including inferring drug-induced signaling networks, multiscale modeling, drug combinations and precision medicine. © The Author 2017. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Molecular Mechanics: Illustrations of Its Application.

ERIC Educational Resources Information Center

Cox, Philip J.

1982-01-01

The application of molecular mechanics (a nonquantum mechanical method for solving problems concerning molecular geometries) to calculate force fields for n-butane and cyclohexane is discussed. Implications regarding the stable conformations of the example molecules are also discussed. (Author/SK)

Requirements to Design to Code: Towards a Fully Formal Approach to Automatic Code Generation

NASA Technical Reports Server (NTRS)

Hinchey, Michael G.; Rash, James L.; Rouff, Christopher A.

2005-01-01

A general-purpose method to mechanically transform system requirements into a provably equivalent model has yet to appear. Such a method represents a necessary step toward high-dependability system engineering for numerous possible application domains, including distributed software systems, sensor networks, robot operation, complex scripts for spacecraft integration and testing, and autonomous systems. Currently available tools and methods that start with a formal model of a system and mechanically produce a provably equivalent implementation are valuable but not sufficient. The gap that current tools and methods leave unfilled is that their formal models cannot be proven to be equivalent to the system requirements as originated by the customer. For the classes of systems whose behavior can be described as a finite (but significant) set of scenarios, we offer a method for mechanically transforming requirements (expressed in restricted natural language, or in other appropriate graphical notations) into a provably equivalent formal model that can be used as the basis for code generation and other transformations.

Requirements to Design to Code: Towards a Fully Formal Approach to Automatic Code Generation

NASA Technical Reports Server (NTRS)

Hinchey, Michael G.; Rash, James L.; Rouff, Christopher A.

2005-01-01

A general-purpose method to mechanically transform system requirements into a provably equivalent model has yet to appear. Such a method represents a necessary step toward high-dependability system engineering for numerous possible application domains, including distributed software systems, sensor networks, robot operation, complex scripts for spacecraft integration and testing, and autonomous systems. Currently available tools and methods that start with a formal model of a: system and mechanically produce a provably equivalent implementation are valuable but not sufficient. The "gap" that current tools and methods leave unfilled is that their formal models cannot be proven to be equivalent to the system requirements as originated by the customer. For the ciasses of systems whose behavior can be described as a finite (but significant) set of scenarios, we offer a method for mechanically transforming requirements (expressed in restricted natural language, or in other appropriate graphical notations) into a provably equivalent formal model that can be used as the basis for code generation and other transformations.

On the design of innovative heterogeneous tests using a shape optimization approach

NASA Astrophysics Data System (ADS)

Aquino, J.; Campos, A. Andrade; Souto, N.; Thuillier, S.

2018-05-01

The development of full-field measurement methods enabled a new trend of mechanical tests. By providing the inhomogeneous strain field from the tests, these techniques are being widely used in sheet metal identification strategies, through heterogeneous mechanical tests. In this work, a heterogeneous mechanical test with an innovative tool/specimen shape, capable of producing rich heterogeneous strain paths providing extensive information on material behavior, is aimed. The specimen is found using a shape optimization process where a dedicated indicator that evaluates the richness of strain information is used. The methodology and results here presented are extended to non-specimen geometry dependence and to the non-dependence of the geometry parametrization through the use of the Ritz method for boundary value problems. Different curve models, such as Splines, B-Splines and NURBS, are used and C1 continuity throughout the specimen is guaranteed. Moreover, various optimization methods are used, deterministic and stochastic, in order to find the method or a combination of methods able to effectively minimize the cost function.

Application of genetic algorithms to focal mechanism determination

NASA Astrophysics Data System (ADS)

Kobayashi, Reiji; Nakanishi, Ichiro

1994-04-01

Genetic algorithms are a new class of methods for global optimization. They resemble Monte Carlo techniques, but search for solutions more efficiently than uniform Monte Carlo sampling. In the field of geophysics, genetic algorithms have recently been used to solve some non-linear inverse problems (e.g., earthquake location, waveform inversion, migration velocity estimation). We present an application of genetic algorithms to focal mechanism determination from first-motion polarities of P-waves and apply our method to two recent large events, the Kushiro-oki earthquake of January 15, 1993 and the SW Hokkaido (Japan Sea) earthquake of July 12, 1993. Initial solution and curvature information of the objective function that gradient methods need are not required in our approach. Moreover globally optimal solutions can be efficiently obtained. Calculation of polarities based on double-couple models is the most time-consuming part of the source mechanism determination. The amount of calculations required by the method designed in this study is much less than that of previous grid search methods.

Causes of Combustion Instabilities with Passive and Active Methods of Control for practical application to Gas Turbine Engines

NASA Astrophysics Data System (ADS)

Cornwell, Michael D.

Combustion at high pressure in applications such as rocket engines and gas turbine engines commonly experience destructive combustion instabilities. These instabilities results from interactions between combustion heat release, fluid mechanics and acoustics. This research explores the significant affect of unstable fluid mechanics processes in augmenting unstable periodic combustion heat release. The frequency of the unstable heat release may shift to match one of the combustors natural acoustic frequencies which then can result in significant energy exchange from chemical to acoustic energy resulting in thermoacoustic instability. The mechanisms of the fluid mechanics in coupling combustion to acoustics are very broad with many varying mechanisms explained in detail in the first chapter. Significant effort is made in understanding these mechanisms in this research in order to find commonalities, useful for mitigating multiple instability mechanisms. The complexity of combustion instabilities makes mitigation of combustion instabilities very difficult as few mitigation methods have historically proven to be very effective for broad ranges of combustion instabilities. This research identifies turbulence intensity near the forward stagnation point and movement of the forward stagnation point as a common link in what would otherwise appear to be very different instabilities. The most common method of stabilization of both premixed and diffusion flame combustion is through the introduction of swirl. Reverse flow along the centerline is introduced to transport heat and chemically active combustion products back upstream to sustain combustion. This research develops methods to suppress the movement of the forward stagnation point without suppressing the development of the vortex breakdown process which is critical to the transport of heat and reactive species necessary for flame stabilization. These methods are useful in suppressing the local turbulence at the forward stagnation point, limiting dissipation of heat and reactive species significantly improving stability. Combustion hardware is developed and tested to demonstrate the stability principles developed as part of this research. In order to more completely understand combustion instability a very unique method of combustion was researched where there are no discrete points of combustion initiation such as the forward stagnation point typical in many combustion systems including swirl and jet wake stabilized combustion. This class of combustion which has empirical evidence of great stability and efficient combustion with low CO, NOx and UHC emissions is described as high oxidization temperature distributed combustion. This mechanism of combustion is shown to be stable largely because there are no stagnations points susceptible to fluid mechanic perturbations. The final topic of research is active combustion control by fuel modulation. This may be the only practical method of controlling most instabilities with a single technique. As there are many papers reporting active combustion control algorithms this research focused on the complexities of the physics of fuel modulation at frequencies up to 1000 Hz with proportionally controlled flow amplitude. This research into the physics of high speed fluid movement, oscillation mechanical mechanisms and electromagnetics are demonstrated by development and testing of a High Speed Latching Oscillator Valve.

Towards the feasibility of using ultrasound to determine mechanical properties of tissues in a bioreactor.

PubMed

Mansour, Joseph M; Gu, Di-Win Marine; Chung, Chen-Yuan; Heebner, Joseph; Althans, Jake; Abdalian, Sarah; Schluchter, Mark D; Liu, Yiying; Welter, Jean F

2014-10-01

Our ultimate goal is to non-destructively evaluate mechanical properties of tissue-engineered (TE) cartilage using ultrasound (US). We used agarose gels as surrogates for TE cartilage. Previously, we showed that mechanical properties measured using conventional methods were related to those measured using US, which suggested a way to non-destructively predict mechanical properties of samples with known volume fractions. In this study, we sought to determine whether the mechanical properties of samples, with unknown volume fractions could be predicted by US. Aggregate moduli were calculated for hydrogels as a function of SOS, based on concentration and density using a poroelastic model. The data were used to train a statistical model, which we then used to predict volume fractions and mechanical properties of unknown samples. Young's and storage moduli were measured mechanically. The statistical model generally predicted the Young's moduli in compression to within <10% of their mechanically measured value. We defined positive linear correlations between the aggregate modulus predicted from US and both the storage and Young's moduli determined from mechanical tests. Mechanical properties of hydrogels with unknown volume fractions can be predicted successfully from US measurements. This method has the potential to predict mechanical properties of TE cartilage non-destructively in a bioreactor.

Mechanism-based Pharmacovigilance over the Life Sciences Linked Open Data Cloud.

PubMed

Kamdar, Maulik R; Musen, Mark A

2017-01-01

Adverse drug reactions (ADR) result in significant morbidity and mortality in patients, and a substantial proportion of these ADRs are caused by drug-drug interactions (DDIs). Pharmacovigilance methods are used to detect unanticipated DDIs and ADRs by mining Spontaneous Reporting Systems, such as the US FDA Adverse Event Reporting System (FAERS). However, these methods do not provide mechanistic explanations for the discovered drug-ADR associations in a systematic manner. In this paper, we present a systems pharmacology-based approach to perform mechanism-based pharmacovigilance. We integrate data and knowledge from four different sources using Semantic Web Technologies and Linked Data principles to generate a systems network. We present a network-based Apriori algorithm for association mining in FAERS reports. We evaluate our method against existing pharmacovigilance methods for three different validation sets. Our method has AUROC statistics of 0.7-0.8, similar to current methods, and event-specific thresholds generate AUROC statistics greater than 0.75 for certain ADRs. Finally, we discuss the benefits of using Semantic Web technologies to attain the objectives for mechanism-based pharmacovigilance.

A Method of Spatial Mapping and Reclassification for High-Spatial-Resolution Remote Sensing Image Classification

PubMed Central

Wang, Guizhou; Liu, Jianbo; He, Guojin

2013-01-01

This paper presents a new classification method for high-spatial-resolution remote sensing images based on a strategic mechanism of spatial mapping and reclassification. The proposed method includes four steps. First, the multispectral image is classified by a traditional pixel-based classification method (support vector machine). Second, the panchromatic image is subdivided by watershed segmentation. Third, the pixel-based multispectral image classification result is mapped to the panchromatic segmentation result based on a spatial mapping mechanism and the area dominant principle. During the mapping process, an area proportion threshold is set, and the regional property is defined as unclassified if the maximum area proportion does not surpass the threshold. Finally, unclassified regions are reclassified based on spectral information using the minimum distance to mean algorithm. Experimental results show that the classification method for high-spatial-resolution remote sensing images based on the spatial mapping mechanism and reclassification strategy can make use of both panchromatic and multispectral information, integrate the pixel- and object-based classification methods, and improve classification accuracy. PMID:24453808

Simulation on the internal structure of three-dimensional proximal tibia under different mechanical environments

PubMed Central

2013-01-01

Background Bone can adjust its morphological structure to adapt to the changes of mechanical environment, i.e. the bone structure change is related to mechanical loading. This implies that osteoarthritis may be closely associated with knee joint deformity. The purposes of this paper were to simulate the internal bone mineral density (BMD) change in three-dimensional (3D) proximal tibia under different mechanical environments, as well as to explore the relationship between mechanical environment and bone morphological abnormity. Methods The right proximal tibia was scanned with CT to reconstruct a 3D proximal tibia model in MIMICS, then it was imported to finite element software ANSYS to establish 3D finite element model. The internal structure of 3D proximal tibia of young normal people was simulated using quantitative bone remodeling theory in combination with finite element method, then based on the changing pattern of joint contact force on the tibial plateau in valgus knees, the mechanical loading was changed, and the simulated normal tibia structure was used as initial structure to simulate the internal structure of 3D proximal tibia for old people with 6° valgus deformity. Four regions of interest (ROIs) were selected in the proximal tibia to quantitatively analyze BMD and compare with the clinical measurements. Results The simulation results showed that the BMD distribution in 3D proximal tibia was consistent with clinical measurements in normal knees and that in valgus knees was consistent with the measurement of patients with osteoarthritis in clinics. Conclusions It is shown that the change of mechanical environment is the main cause for the change of subchondral bone structure, and being under abnormal mechanical environment for a long time may lead to osteoarthritis. Besides, the simulation method adopted in this paper can more accurately simulate the internal structure of 3D proximal tibia under different mechanical environments. It helps to better understand the mechanism of osteoarthritis and provides theoretical basis and computational method for the prevention and treatment of osteoarthritis. It can also serve as basis for further study on periprosthetic BMD changes after total knee arthroplasty, and provide a theoretical basis for optimization design of prosthesis. PMID:24359345

The effect of open and closed endotracheal tube suctioning system on respiratory parameters of infants undergoing mechanical ventilation

PubMed Central

Taheri, Parvin; Asgari, Narges; Mohammadizadeh, Majid; Golchin, Mehri

2012-01-01

Aims: Mechanical ventilation is used for some infants in neonatal intensive care units (NICU) due to many physiological and clinical causes. Since these patients have endotracheal tubes, cleaning and keeping the airways open through suctioning should be done to increase oxygenation. This study aimed to evaluate effect of open and closed suctioning methods on respiratory parameters of infants undergoing mechanical ventilation. Materials and Methods: In this crossover clinical trial, 44 infants were selected among those undergone mechanical ventilation in NICU of Isfahan's Al-Zahra Hospital using convenience sampling method. The subjects were randomly divided into two groups. In the first group, open suctioning was carried out and after three hours of cleaning, closed suctioning was done. In the second group, closed suctioning was firstly done and following three hours of cleaning, open suctioning was implemented. Respiratory rate (RR) and percentage of arterial blood oxygen saturation was measured before, during and after each type of suctioning. Data were analyzed using repeated measures ANOVA and independent student's t-test. Findings: There was a significant difference between mean respiratory rate and arterial blood oxygen saturation in infants before, during and after the closed and open suctioning. The percentage of arterial blood oxygen saturation had a significant reduction in open method compared to closed method during suctioning and immediately after it. RR three minutes after suctioning showed a significant reduction in both steps in open method compared to closed method. Conclusions: Close method caused fewer changes in hemodynamic status of infants. Therefore, in order to prevent respiratory complications in infants, nurses are recommended to perform the endotracheal tube suctioning by closed method. PMID:23493041

[Present status and trend of heart fluid mechanics research based on medical image analysis].

PubMed

Gan, Jianhong; Yin, Lixue; Xie, Shenghua; Li, Wenhua; Lu, Jing; Luo, Anguo

2014-06-01

With introduction of current main methods for heart fluid mechanics researches, we studied the characteristics and weakness for three primary analysis methods based on magnetic resonance imaging, color Doppler ultrasound and grayscale ultrasound image, respectively. It is pointed out that particle image velocity (PIV), speckle tracking and block match have the same nature, and three algorithms all adopt block correlation. The further analysis shows that, with the development of information technology and sensor, the research for cardiac function and fluid mechanics will focus on energy transfer process of heart fluid, characteristics of Chamber wall related to blood fluid and Fluid-structure interaction in the future heart fluid mechanics fields.

Operational Determination of Physical and Mechanical Properties of Cast Samples of High-Strength Iron by Means of a Magnetic-Mechanical Method

NASA Astrophysics Data System (ADS)

Slyusarev, Yu. K.; Braga, A. V.; Slyusarev, I. Yu.

2017-09-01

The effect of the chemical composition of high-strength cast iron VCh35 on the content, shape and diameter of graphite inclusions and on the presence of structurally-free cementite and defects is studied. A relationship is determined between the structure and metallurgical defects and characteristics of the mechanical and magnetic rigidity of cast samples. Relationships are established in a group of factors and property characteristics: chemical composition - microstructure - mechanical rigidity - magnetic stiffness. The basis of a method is established making it possible to perform operative non-destructive monitoring of the melt quality preparation for high-strength iron casting.

Application of a Three-Dimensional Poroelastic BEM to Modeling the Biphasic Mechanics of Cell-Matrix Interactions in Articular Cartilage (REVISION)

PubMed Central

Haider, Mansoor A.; Guilak, Farshid

2009-01-01

Articular cartilage exhibits viscoelasticity in response to mechanical loading that is well described using biphasic or poroelastic continuum models. To date, boundary element methods (BEMs) have not been employed in modeling biphasic tissue mechanics. A three dimensional direct poroelastic BEM, formulated in the Laplace transform domain, is applied to modeling stress relaxation in cartilage. Macroscopic stress relaxation of a poroelastic cylinder in uni-axial confined compression is simulated and validated against a theoretical solution. Microscopic cell deformation due to poroelastic stress relaxation is also modeled. An extended Laplace inversion method is employed to accurately represent mechanical responses in the time domain. PMID:19851478

Application of a Three-Dimensional Poroelastic BEM to Modeling the Biphasic Mechanics of Cell-Matrix Interactions in Articular Cartilage (REVISION).

PubMed

Haider, Mansoor A; Guilak, Farshid

2007-06-15

Articular cartilage exhibits viscoelasticity in response to mechanical loading that is well described using biphasic or poroelastic continuum models. To date, boundary element methods (BEMs) have not been employed in modeling biphasic tissue mechanics. A three dimensional direct poroelastic BEM, formulated in the Laplace transform domain, is applied to modeling stress relaxation in cartilage. Macroscopic stress relaxation of a poroelastic cylinder in uni-axial confined compression is simulated and validated against a theoretical solution. Microscopic cell deformation due to poroelastic stress relaxation is also modeled. An extended Laplace inversion method is employed to accurately represent mechanical responses in the time domain.

Capture approximations beyond a statistical quantum mechanical method for atom-diatom reactions

NASA Astrophysics Data System (ADS)

Barrios, Lizandra; Rubayo-Soneira, Jesús; González-Lezana, Tomás

2016-03-01

Statistical techniques constitute useful approaches to investigate atom-diatom reactions mediated by insertion dynamics which involves complex-forming mechanisms. Different capture schemes based on energy considerations regarding the specific diatom rovibrational states are suggested to evaluate the corresponding probabilities of formation of such collision species between reactants and products in an attempt to test reliable alternatives for computationally demanding processes. These approximations are tested in combination with a statistical quantum mechanical method for the S + H2(v = 0 ,j = 1) → SH + H and Si + O2(v = 0 ,j = 1) → SiO + O reactions, where this dynamical mechanism plays a significant role, in order to probe their validity.

Methods To Assess Shear-Thinning Hydrogels for Application As Injectable Biomaterials

PubMed Central

2017-01-01

Injectable hydrogels have gained popularity as a vehicle for the delivery of cells, growth factors, and other molecules to localize and improve their retention at the injection site, as well as for the mechanical bulking of tissues. However, there are many factors, such as viscosity, storage and loss moduli, and injection force, to consider when evaluating hydrogels for such applications. There are now numerous tools that can be used to quantitatively assess these factors, including for shear-thinning hydrogels because their properties change under mechanical load. Here, we describe relevant rheological tests and ways to measure injection force using a force sensor or a mechanical testing machine toward the evaluation of injectable hydrogels. Injectable, shear-thinning hydrogels can be used in a variety of clinical applications, and as an example we focus on methods for injection into the heart, where an understanding of injection properties and mechanical forces is imperative for consistent hydrogel delivery and retention. We discuss methods for delivery of hydrogels to mouse, rat, and pig hearts in models of myocardial infarction, and compare methods of tissue postprocessing for hydrogel preservation. Our intent is that the methods described herein can be helpful in the design and assessment of shear-thinning hydrogels for widespread biomedical applications. PMID:29250593

Multi-Scale Low-Entropy Method for Optimizing the Processing Parameters during Automated Fiber Placement

PubMed Central

Han, Zhenyu; Sun, Shouzheng; Fu, Hongya; Fu, Yunzhong

2017-01-01

Automated fiber placement (AFP) process includes a variety of energy forms and multi-scale effects. This contribution proposes a novel multi-scale low-entropy method aiming at optimizing processing parameters in an AFP process, where multi-scale effect, energy consumption, energy utilization efficiency and mechanical properties of micro-system could be taken into account synthetically. Taking a carbon fiber/epoxy prepreg as an example, mechanical properties of macro–meso–scale are obtained by Finite Element Method (FEM). A multi-scale energy transfer model is then established to input the macroscopic results into the microscopic system as its boundary condition, which can communicate with different scales. Furthermore, microscopic characteristics, mainly micro-scale adsorption energy, diffusion coefficient entropy–enthalpy values, are calculated under different processing parameters based on molecular dynamics method. Low-entropy region is then obtained in terms of the interrelation among entropy–enthalpy values, microscopic mechanical properties (interface adsorbability and matrix fluidity) and processing parameters to guarantee better fluidity, stronger adsorption, lower energy consumption and higher energy quality collaboratively. Finally, nine groups of experiments are carried out to verify the validity of the simulation results. The results show that the low-entropy optimization method can reduce void content effectively, and further improve the mechanical properties of laminates. PMID:28869520

Multi-Scale Low-Entropy Method for Optimizing the Processing Parameters during Automated Fiber Placement.

PubMed

Han, Zhenyu; Sun, Shouzheng; Fu, Hongya; Fu, Yunzhong

2017-09-03

Automated fiber placement (AFP) process includes a variety of energy forms and multi-scale effects. This contribution proposes a novel multi-scale low-entropy method aiming at optimizing processing parameters in an AFP process, where multi-scale effect, energy consumption, energy utilization efficiency and mechanical properties of micro-system could be taken into account synthetically. Taking a carbon fiber/epoxy prepreg as an example, mechanical properties of macro-meso-scale are obtained by Finite Element Method (FEM). A multi-scale energy transfer model is then established to input the macroscopic results into the microscopic system as its boundary condition, which can communicate with different scales. Furthermore, microscopic characteristics, mainly micro-scale adsorption energy, diffusion coefficient entropy-enthalpy values, are calculated under different processing parameters based on molecular dynamics method. Low-entropy region is then obtained in terms of the interrelation among entropy-enthalpy values, microscopic mechanical properties (interface adsorbability and matrix fluidity) and processing parameters to guarantee better fluidity, stronger adsorption, lower energy consumption and higher energy quality collaboratively. Finally, nine groups of experiments are carried out to verify the validity of the simulation results. The results show that the low-entropy optimization method can reduce void content effectively, and further improve the mechanical properties of laminates.

Low-cycle fatigue testing methods

NASA Technical Reports Server (NTRS)

Lieurade, H. P.

1978-01-01

The good design of highly stressed mechanical components requires accurate knowledge of the service behavior of materials. The main methods for solving the problems of designers are: determination of the mechanical properties of the material after cyclic stabilization; plotting of resistance to plastic deformation curves; effect of temperature on the life on low cycle fatigue; and simulation of notched parts behavior.

Evaluation of physical changes in wood during colonization by Ceriporiopsis submervispora

Treesearch

Chris Hunt; Alex Wiedenhoeft; Eric Horn; Carl Houtman

2001-01-01

Mechanical, chemical, and light microscopic methods were used to observe wood cell wall changes during colonization by Ceriporiopsis submervispora. Maximum crushing load, dynamic mechanical analysis (DMA), and quantitative Simon’s staining were found to be the most useful methods for tracking biopulping action. MOE and loss modulus trended downward within 2 days of...

Manual, mechanical, and cultural control methds and tools

Treesearch

Steven Manning; James Miller

2011-01-01

There are many land management scenarios where chemicals are not the ideal choice for controlling invasive plants. More often than not, the best approach is the use of integrated pest management involving a variety of control methods. Maximizing the value of mechanical, manual, and cultural control methods with the added benefit of selective herbicides can offer the...

Mechanical treatment methods in the pinon-juniper type

Treesearch

Brent J. Racher

2008-01-01

(Please note, this is an abstract only) Mechanical treatments in the pinon-juniper type are driven by the objectives of the treatment. Objectives of restoring meadows or grassland from encroachment or returning to a savanna can require a different method of treatment than thinning pinon-juniper woodlands. Often these types of objectives are intermingled within a...

Perception of Teachers and Administrators on the Teaching Methods That Influence the Acquisition of Generic Skills

ERIC Educational Resources Information Center

Audu, R.; Bin Kamin, Yusri; Bin Musta'amal, Aede Hatib; Bin Saud, Muhammad Sukri; Hamid, Mohd. Zolkifli Abd.

2014-01-01

This study is designed to identify the most significant teaching methods that influence the acquisition of generic skills of mechanical engineering trades students at technical college level. Descriptive survey research design was utilized in carrying out the study. One hundred and ninety (190) respondents comprised of mechanical engineering…

Method For Making Electronic Circuits Having Nial And Ni3al Substrates

DOEpatents

Deevi, Seetharama C.; Sikka, Vinod K.

2001-01-30

A method for making electronic circuit component having improved mechanical properties and thermal conductivity comprises steps of providing NiAl and/or Ni.sub.3 Al, and forming an alumina layer thereupon prior to applying the conductive elements. Additional layers of copper-aluminum alloy or copper further improve mechanical strength and thermal conductivity.

Combined multireference configuration interaction/ molecular dynamics approach for calculating solvatochromic shifts: application to the n(O) --> pi* electronic transition of formaldehyde.

PubMed

Xu, ZongRong; Matsika, Spiridoula

2006-11-02

A combined quantum mechanics/molecular mechanics method is described here for considering the solvatochromic shift of excited states in solution. The quantum mechanical solute is described using high level multireference configuration interaction methods (MRCI), while molecular dynamics is used for obtaining the structure of the solvent around the solute. The electrostatic effect of the solvent is included in the quantum description of the solute in an averaged way. This method is used to study solvent effects on the n(O) --> pi* electronic transition of formaldehyde in aqueous solution. The effects of solute polarization, basis sets, and dynamical correlation on the solvatochromic shift, and on dipole moments, have been investigated.

Tissue Modeling and Analyzing with Finite Element Method: A Review for Cranium Brain Imaging

PubMed Central

Yue, Xianfang; Wang, Li; Wang, Ruonan

2013-01-01

For the structure mechanics of human body, it is almost impossible to conduct mechanical experiments. Then the finite element model to simulate mechanical experiments has become an effective tool. By introducing several common methods for constructing a 3D model of cranial cavity, this paper carries out systematically the research on the influence law of cranial cavity deformation. By introducing the new concepts and theory to develop the 3D cranial cavity model with the finite-element method, the cranial cavity deformation process with the changing ICP can be made the proper description and reasonable explanation. It can provide reference for getting cranium biomechanical model quickly and efficiently and lay the foundation for further biomechanical experiments and clinical applications. PMID:23476630

ARO 1.2: Solid Mechanics: Augmented Finite Element Method for High-Fidelity Analysis of Structural Composites

DTIC Science & Technology

2017-10-03

Physics of Solids, 78 (314-332). 2014. 6. C . X. Zhang, J . Z. Song, Q. D. Yang, “Periodic buckling patterns of graphene/hexagonal boron nitride...Mechanics, 139 (78-97), 2015. 9. Y. C . Gu, J . Jung, Q. D. Yang, and W. Q. Chen, “A New Stabilizing Method for Numerical Analyses with Severe...Local and Global Instability”, ASME Journal of Applied Mechanics, 82 (101010-1, -12), 2015 10. J . Jung, B. C . Do, and Q. D. Yang, “A-FEM for Arbitrary

Governing equations for 1D opto-mechanical vibrations of elastic cubical micro-resonators

NASA Astrophysics Data System (ADS)

Sobhani, Hassan; Zohrabi, Mehdi

2018-03-01

In this paper by employing the Lagrangian method, the effect of the radiation pressure on the coupling between the optical and mechanical modes in an elastic cavity is surveyed. The radiation pressure couldn't be considered as an external force because the electromagnetic waves are non-separable part of the elastic media. Due to the deformation of elastic media, the electromagnetic waves is modified as a result of the element velocity. To consider the electromagnetic evolution, it is preferred to employ the Lagrangian method instead of the second Newton's law. Here, using an elastic frame, governing equations on opto-mechanical oscillations in an elastic media are derived. In a specific case, by comparing the results to the other methods, it shown that this method is more accurate because the exchange of electromagnetic waves by regarding the movement of the elastic media due to deform is considered.

Measurements and Experimental Database Review for Laminar Flame Speed Premixed Ch4/Air Flames

NASA Astrophysics Data System (ADS)

Zubrilin, I. A.; Matveev, S. S.; Matveev, S. G.; Idrisov, D. V.

2018-01-01

Laminar flame speed (SL ) of CH4 was determined at atmospheric pressure and initial gas temperatures in range from 298 to 358 K. The heat flux method was employed to measure the flame speed in non-stretched flames. The kinetic mechanism GRI 3.0 [1] were used to simulate SL . The measurements were compared with available literature results. The data determined with the heat flux method agree with some previous burner measurements and disagree with the data from some vessel closed method and counterflow method. The GRI 3.0 mechanism was able to reproduce the present experiments. Laminar flame speed was determined at pressures range from of 1 to 20 atmospheres through mechanism GRI 3.0. Based on experimental data and calculations was obtained SL dependence on pressure and temperature. The resulting of dependence recommended use during the numerical simulation of methane combustion.

Estimates on Functional Integrals of Quantum Mechanics and Non-relativistic Quantum Field Theory

NASA Astrophysics Data System (ADS)

Bley, Gonzalo A.; Thomas, Lawrence E.

2017-01-01

We provide a unified method for obtaining upper bounds for certain functional integrals appearing in quantum mechanics and non-relativistic quantum field theory, functionals of the form {E[{exp}(A_T)]} , the (effective) action {A_T} being a function of particle trajectories up to time T. The estimates in turn yield rigorous lower bounds for ground state energies, via the Feynman-Kac formula. The upper bounds are obtained by writing the action for these functional integrals in terms of stochastic integrals. The method is illustrated in familiar quantum mechanical settings: for the hydrogen atom, for a Schrödinger operator with {1/|x|^2} potential with small coupling, and, with a modest adaptation of the method, for the harmonic oscillator. We then present our principal applications of the method, in the settings of non-relativistic quantum field theories for particles moving in a quantized Bose field, including the optical polaron and Nelson models.

Mechanical characterization of TiO{sub 2} nanofibers produced by different electrospinning techniques

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

Vahtrus, Mikk; Šutka, Andris; Institute of Silicate Materials, Riga Technical University, P. Valdena 3/7, Riga LV-1048

2015-02-15

In this work TiO{sub 2} nanofibers produced by needle and needleless electrospinning processes from the same precursor were characterized and compared using Raman spectroscopy, transmission electron microscopy (TEM), scanning electron microscopy (SEM) and in situ SEM nanomechanical testing. Phase composition, morphology, Young's modulus and bending strength values were found. Weibull statistics was used to evaluate and compare uniformity of mechanical properties of nanofibers produced by two different methods. It is shown that both methods yield nanofibers with very similar properties. - Graphical abstract: Display Omitted - Highlights: • TiO{sub 2} nanofibers were produced by needle and needleless electrospinning processes. •more » Structure was studied by Raman spectroscopy and electron microscopy methods. • Mechanical properties were measured using advanced in situ SEM cantilevered beam bending technique. • Both methods yield nanofibers with very similar properties.« less

Numerical method to determine mechanical parameters of engineering design in rock masses.

PubMed

Xue, Ting-He; Xiang, Yi-Qiang; Guo, Fa-Zhong

2004-07-01

This paper proposes a new continuity model for engineering in rock masses and a new schematic method for reporting the engineering of rock continuity. This method can be used to evaluate the mechanics of every kind of medium; and is a new way to determine the mechanical parameters used in engineering design in rock masses. In the numerical simulation, the experimental parameters of intact rock were combined with the structural properties of field rock. The experimental results for orthogonally-jointed rock are given. The results included the curves of the stress-strain relationship of some rock masses, the curve of the relationship between the dimension Delta and the uniaxial pressure-resistant strength sc of these rock masses, and pictures of the destructive procedure of some rock masses in uniaxial or triaxial tests, etc. Application of the method to engineering design in rock masses showed the potential of its application to engineering practice.

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

Slattery, Stuart R

ExaMPM is a mini-application for the Material Point Method (MPM) for studying the application of MPM to future exascale computing systems. MPM is a general method for computational mechanics and fluids and is used in a wide variety of science and engineering disciplines to study problems with large deformations, phase change, fracture, and other phenomena. ExaMPM provides a reference implementation of MPM as described in the 1994 work of Sulsky et.al. (Sulsky, Deborah, Zhen Chen, and Howard L. Schreyer. "A particle method for history-dependent materials." Computer methods in applied mechanics and engineering 118.1-2 (1994): 179-196.). The software can solve basicmore » MPM problems in solid mechanics using the original algorithm of Sulsky with explicit time integration, basic geometries, and free-slip and no-slip boundary conditions as described in the reference. ExaMPM is intended to be used as a starting point to design new parallel algorithms for the next generation of DOE supercomputers.« less

ECVAM and new technologies for toxicity testing.

PubMed

Bouvier d'Yvoire, Michel; Bremer, Susanne; Casati, Silvia; Ceridono, Mara; Coecke, Sandra; Corvi, Raffaella; Eskes, Chantra; Gribaldo, Laura; Griesinger, Claudius; Knaut, Holger; Linge, Jens P; Roi, Annett; Zuang, Valérie

2012-01-01

The development of alternative empirical (testing) and non-empirical (non-testing) methods to traditional toxicological tests for complex human health effects is a tremendous task. Toxicants may potentially interfere with a vast number of physiological mechanisms thereby causing disturbances on various levels of complexity of human physiology. Only a limited number of mechanisms relevant for toxicity ('pathways' of toxicity) have been identified with certainty so far and, presumably, many more mechanisms by which toxicants cause adverse effects remain to be identified. Recapitulating in empirical model systems (i.e., in vitro test systems) all those relevant physiological mechanisms prone to be disturbed by toxicants and relevant for causing the toxicity effect in question poses an enormous challenge. First, the mechanism(s) of action of toxicants in relation to the most relevant adverse effects of a specific human health endpoint need to be identified. Subsequently, these mechanisms need to be modeled in reductionist test systems that allow assessing whether an unknown substance may operate via a specific (array of) mechanism(s). Ideally, such test systems should be relevant for the species of interest, i.e., based on human cells or modeling mechanisms present in humans. Since much of our understanding about toxicity mechanisms is based on studies using animal model systems (i.e., experimental animals or animal-derived cells), designing test systems that model mechanisms relevant for the human situation may be limited by the lack of relevant information from basic research. New technologies from molecular biology and cell biology, as well as progress in tissue engineering, imaging techniques and automated testing platforms hold the promise to alleviate some of the traditional difficulties associated with improving toxicity testing for complex endpoints. Such new technologies are expected (1) to accelerate the identification of toxicity pathways with human relevance that need to be modeled in test methods for toxicity testing (2) to enable the reconstruction of reductionist test systems modeling at a reduced level of complexity the target system/organ of interest (e.g., through tissue engineering, use of human-derived cell lines and stem cells etc.), (3) to allow the measurement of specific mechanisms relevant for a given health endpoint in such test methods (e.g., through gene and protein expression, changes in metabolites, receptor activation, changes in neural activity etc.), (4) to allow to measure toxicity mechanisms at higher throughput rates through the use of automated testing. In this chapter, we discuss the potential impact of new technologies on the development, optimization and use of empirical testing methods, grouped according to important toxicological endpoints. We highlight, from an ECVAM perspective, the areas of topical toxicity, skin absorption, reproductive and developmental toxicity, carcinogenicity/genotoxicity, sensitization, hematopoeisis and toxicokinetics and discuss strategic developments including ECVAM's database service on alternative methods. Neither the areas of toxicity discussed nor the highlighted new technologies represent comprehensive listings which would be an impossible endeavor in the context of a book chapter. However, we feel that these areas are of utmost importance and we predict that new technologies are likely to contribute significantly to test development in these fields. We summarize which new technologies are expected to contribute to the development of new alternative testing methods over the next few years and point out current and planned ECVAM projects for each of these areas.

Probabilistic finite elements for fatigue and fracture analysis

NASA Astrophysics Data System (ADS)

Belytschko, Ted; Liu, Wing Kam

Attenuation is focused on the development of Probabilistic Finite Element Method (PFEM), which combines the finite element method with statistics and reliability methods, and its application to linear, nonlinear structural mechanics problems and fracture mechanics problems. The computational tool based on the Stochastic Boundary Element Method is also given for the reliability analysis of a curvilinear fatigue crack growth. The existing PFEM's have been applied to solve for two types of problems: (1) determination of the response uncertainty in terms of the means, variance and correlation coefficients; and (2) determination the probability of failure associated with prescribed limit states.

Applications of alignment-free methods in epigenomics.

PubMed

Pinello, Luca; Lo Bosco, Giosuè; Yuan, Guo-Cheng

2014-05-01

Epigenetic mechanisms play an important role in the regulation of cell type-specific gene activities, yet how epigenetic patterns are established and maintained remains poorly understood. Recent studies have supported a role of DNA sequences in recruitment of epigenetic regulators. Alignment-free methods have been applied to identify distinct sequence features that are associated with epigenetic patterns and to predict epigenomic profiles. Here, we review recent advances in such applications, including the methods to map DNA sequence to feature space, sequence comparison and prediction models. Computational studies using these methods have provided important insights into the epigenetic regulatory mechanisms.

Probabilistic finite elements for fatigue and fracture analysis

NASA Technical Reports Server (NTRS)

Belytschko, Ted; Liu, Wing Kam

1992-01-01

Attenuation is focused on the development of Probabilistic Finite Element Method (PFEM), which combines the finite element method with statistics and reliability methods, and its application to linear, nonlinear structural mechanics problems and fracture mechanics problems. The computational tool based on the Stochastic Boundary Element Method is also given for the reliability analysis of a curvilinear fatigue crack growth. The existing PFEM's have been applied to solve for two types of problems: (1) determination of the response uncertainty in terms of the means, variance and correlation coefficients; and (2) determination the probability of failure associated with prescribed limit states.

Innovative Application of Mechanical Activation for Rare Earth Elements Recovering: Process Optimization and Mechanism Exploration

PubMed Central

Tan, Quanyin; Deng, Chao; Li, Jinhui

2016-01-01

With the rapidly expanding use of fluorescent lamps (FLs) and increasing interest in conservation and sustainable utilization of critical metals such as rare earth elements (REEs), the recovering of REEs from phosphors in waste FLs is becoming a critical environmental and economic issue. To effectively recycle REEs with metallurgical methods, mechanical activation by ball milling was introduced to pretreat the waste phosphors. This current study put the emphasis on the mechanical activation and leaching processes for REEs, and explored the feasibility of the method from both theoretical and practical standpoints. Results showed physicochemical changes of structural destruction and particle size reduction after mechanical activation, leading to the easy dissolution of REEs in the activated samples. Under optimal conditions, dissolution yields of 89.4%, 93.1% and 94.6% for Tb, Eu and Y, respectively, were achieved from activated waste phosphors using hydrochloric acid as the dissolution agent. The shrinking core model proved to be the most applicable for the leaching procedure, with an apparent activation energy of 10.96 ± 2.79 kJ/mol. This novel process indicates that mechanical activation is an efficient method for recovering REEs from waste phosphors, and it has promising potential for REE recovery with low cost and high efficiency. PMID:26819083

Innovative Application of Mechanical Activation for Rare Earth Elements Recovering: Process Optimization and Mechanism Exploration.

PubMed

Tan, Quanyin; Deng, Chao; Li, Jinhui

2016-01-28

With the rapidly expanding use of fluorescent lamps (FLs) and increasing interest in conservation and sustainable utilization of critical metals such as rare earth elements (REEs), the recovering of REEs from phosphors in waste FLs is becoming a critical environmental and economic issue. To effectively recycle REEs with metallurgical methods, mechanical activation by ball milling was introduced to pretreat the waste phosphors. This current study put the emphasis on the mechanical activation and leaching processes for REEs, and explored the feasibility of the method from both theoretical and practical standpoints. Results showed physicochemical changes of structural destruction and particle size reduction after mechanical activation, leading to the easy dissolution of REEs in the activated samples. Under optimal conditions, dissolution yields of 89.4%, 93.1% and 94.6% for Tb, Eu and Y, respectively, were achieved from activated waste phosphors using hydrochloric acid as the dissolution agent. The shrinking core model proved to be the most applicable for the leaching procedure, with an apparent activation energy of 10.96 ± 2.79 kJ/mol. This novel process indicates that mechanical activation is an efficient method for recovering REEs from waste phosphors, and it has promising potential for REE recovery with low cost and high efficiency.

Innovative Application of Mechanical Activation for Rare Earth Elements Recovering: Process Optimization and Mechanism Exploration

NASA Astrophysics Data System (ADS)

Tan, Quanyin; Deng, Chao; Li, Jinhui

2016-01-01

With the rapidly expanding use of fluorescent lamps (FLs) and increasing interest in conservation and sustainable utilization of critical metals such as rare earth elements (REEs), the recovering of REEs from phosphors in waste FLs is becoming a critical environmental and economic issue. To effectively recycle REEs with metallurgical methods, mechanical activation by ball milling was introduced to pretreat the waste phosphors. This current study put the emphasis on the mechanical activation and leaching processes for REEs, and explored the feasibility of the method from both theoretical and practical standpoints. Results showed physicochemical changes of structural destruction and particle size reduction after mechanical activation, leading to the easy dissolution of REEs in the activated samples. Under optimal conditions, dissolution yields of 89.4%, 93.1% and 94.6% for Tb, Eu and Y, respectively, were achieved from activated waste phosphors using hydrochloric acid as the dissolution agent. The shrinking core model proved to be the most applicable for the leaching procedure, with an apparent activation energy of 10.96 ± 2.79 kJ/mol. This novel process indicates that mechanical activation is an efficient method for recovering REEs from waste phosphors, and it has promising potential for REE recovery with low cost and high efficiency.

FTIR spectra and mechanical strength analysis of some selected rubber derivatives.

PubMed

Gunasekaran, S; Natarajan, R K; Kala, A

2007-10-01

Rubber materials have wide range of commercial applications such as, infant diapers, famine hygiene products, drug delivery devices and incontinency products such as rubber tubes, tyres, etc. In the present work, studies on mechanical properties of some selected rubber materials viz., natural rubber (NR), styrene butadiene rubber (SBR), nitrile butadiene rubber (NBR) and ethylene propylene diene monomer (EPDM) have been carried out in three states viz., raw, vulcanized and reinforced. To enhance the quality of rubber elastomers, an attempt is made to prepare new elastomers called polyblends. In the present study an attempt is made to blend NR with NBR and with EPDM. We here report, a novel approach for the evaluation of various physico-mechanical properties such as mechanical strength, tensile strength, elongation and hardness. The method is simple, direct and fast and involves infrared spectral measurements for the evaluation of these properties. With the applications of modern infrared spectroscopy, the mechanical strength of these rubber materials have been analyzed by calculating the internal standards among the methyl and methylene group vibrational frequencies obtained from FTIR spectroscopy. Also the tensile strength measurements carried out by universal testing machine. The results pertaining physico-mechanical properties of the rubber derivatives undertaken in the present study obtained by IR-based method are in good agreement with data resulted from the standard methods.

FTIR spectra and mechanical strength analysis of some selected rubber derivatives

NASA Astrophysics Data System (ADS)

Gunasekaran, S.; Natarajan, R. K.; Kala, A.

2007-10-01

Rubber materials have wide range of commercial applications such as, infant diapers, famine hygiene products, drug delivery devices and incontinency products such as rubber tubes, tyres, etc. In the present work, studies on mechanical properties of some selected rubber materials viz., natural rubber (NR), styrene butadiene rubber (SBR), nitrile butadiene rubber (NBR) and ethylene propylene diene monomer (EPDM) have been carried out in three states viz., raw, vulcanized and reinforced. To enhance the quality of rubber elastomers, an attempt is made to prepare new elastomers called polyblends. In the present study an attempt is made to blend NR with NBR and with EPDM. We here report, a novel approach for the evaluation of various physico-mechanical properties such as mechanical strength, tensile strength, elongation and hardness. The method is simple, direct and fast and involves infrared spectral measurements for the evaluation of these properties. With the applications of modern infrared spectroscopy, the mechanical strength of these rubber materials have been analyzed by calculating the internal standards among the methyl and methylene group vibrational frequencies obtained from FTIR spectroscopy. Also the tensile strength measurements carried out by universal testing machine. The results pertaining physico-mechanical properties of the rubber derivatives undertaken in the present study obtained by IR-based method are in good agreement with data resulted from the standard methods.

Artificial insect wings with biomimetic wing morphology and mechanical properties.

PubMed

Liu, Zhiwei; Yan, Xiaojun; Qi, Mingjing; Zhu, Yangsheng; Huang, Dawei; Zhang, Xiaoyong; Lin, Liwei

2017-09-26

The pursuit of a high lift force for insect-scale flapping-wing micro aerial vehicles (FMAVs) requires that their artificial wings possess biomimetic wing features which are close to those of their natural counterpart. In this work, we present both fabrication and testing methods for artificial insect wings with biomimetic wing morphology and mechanical properties. The artificial cicada (Hyalessa maculaticollis) wing is fabricated through a high precision laser cutting technique and a bonding process of multilayer materials. Through controlling the shape of the wing venation, the fabrication method can achieve three-dimensional wing architecture, including cambers or corrugations. Besides the artificial cicada wing, the proposed fabrication method also shows a promising versatility for diverse wing types. Considering the artificial cicada wing's characteristics of small size and light weight, special mechanical testing systems are designed to investigate its mechanical properties. Flexural stiffness, maximum deformation rate and natural frequency are measured and compared with those of its natural counterpart. Test results reveal that the mechanical properties of the artificial cicada wing depend strongly on its vein thickness, which can be used to optimize an artificial cicada wing's mechanical properties in the future. As such, this work provides a new form of artificial insect wings which can be used in the field of insect-scale FMAVs.

Comparison on different repetition rate locking methods in Er-doped fiber laser

NASA Astrophysics Data System (ADS)

Yang, Kangwen; Zhao, Peng; Luo, Jiang; Huang, Kun; Hao, Qiang; Zeng, Heping

2018-05-01

We demonstrate a systematic comparative research on the all-optical, mechanical and opto-mechanical repetition rate control methods in an Er-doped fiber laser. A piece of Yb-doped fiber, a piezoelectric transducer and an electronic polarization controller are simultaneously added in the laser cavity as different cavity length modulators. By measuring the cavity length tuning ranges, the output power fluctuations, the temporal and frequency repetition rate stability, we show that all-optical method introduces the minimal disturbances under current experimental condition.

Mechanisms of fracture of ring samples made of FCC metals on loading with magnetic-pulse method

NASA Astrophysics Data System (ADS)

Morozov, Viktor; Kats, Victor; Savenkov, Georgiy; Lukin, Anton

2018-05-01

Results of study of deformation and fracture of ring-shaped samples made of thin strips of cuprum, aluminum and steel in wide range of loading velocity are presented. Three developed by us schemes of magnetic-pulse method are used for the samples loading. The method of samples fracture with the high electrical resistance (e.g. steel) is proposed. Crack velocity at the sample fracture is estimated. Fracture surfaces are inspected. Mechanisms of dynamic fracture of the sample arere discussed.

Modal loss mechanism of micro-structured VCSELs studied using full vector FDTD method.

PubMed

Jo, Du-Ho; Vu, Ngoc Hai; Kim, Jin-Tae; Hwang, In-Kag

2011-09-12

Modal properties of vertical cavity surface-emitting lasers (VCSELs) with holey structures are studied using a finite difference time domain (FDTD) method. We investigate loss behavior with respect to the variation of structural parameters, and explain the loss mechanism of VCSELs. We also propose an effective method to estimate the modal loss based on mode profiles obtained using FDTD simulation. Our results could provide an important guideline for optimization of the microstructures of high-power single-mode VCSELs.

The Drop Tower Bremen -Experiment Operation

NASA Astrophysics Data System (ADS)

Könemann, Thorben; von Kampen, Peter; Rath, Hans J.

The idea behind the drop tower facility of the Center of Applied Space Technology and Micro-gravity (ZARM) in Bremen is to provide an inimitable technical opportunity of a daily access to short-term weightlessness on earth. In this way ZARM`s european unique ground-based microgravity laboratory displays an excellent economic alternative for research in space-related conditions at low costs comparable to orbital platforms. Many national and international ex-perimentalists motivated by these prospects decide to benefit from the high-quality and easy accessible microgravity environment only provided by the Drop Tower Bremen. Corresponding experiments in reduced gravity could open new perspectives of investigation methods and give scientists an impressive potential for a future technology and multidisciplinary applications on different research fields like Fundamental Physics, Astrophysics, Fluid Dynamics, Combus-tion, Material Science, Chemistry and Biology. Generally, realizing microgravity experiments at ZARM`s drop tower facility meet new requirements of the experimental hardware and may lead to some technical constraints in the setups. In any case the ZARM Drop Tower Operation and Service Company (ZARM FAB mbH) maintaining the drop tower facility is prepared to as-sist experimentalists by offering own air-conditioned laboratories, clean rooms, workshops and consulting engineers, as well as scientific personal. Furthermore, ZARM`s on-site apartment can be used for accommodations during the experiment campaigns. In terms of approaching drop tower experimenting, consulting of experimentalists is mandatory to successfully accomplish the pursued drop or catapult capsule experiment. For this purpose there will be a lot of expertise and help given by ZARM FAB mbH in strong cooperation to-gether with the experimentalists. However, in comparison to standard laboratory setups the drop or catapult capsule setup seems to be completely different at first view. While defining a microgravity project at the Drop Tower Bremen, interesting experimentalists should keep in mind generally reducing dimensions and masses of their common laboratory setups to meet the capsule constraints: overall payload height 980mm/1730mm (short/long drop capsule) and 950mm (catapult capsule); area of each capsule platform 0,359sqm; maximum payload mass 274kg/234kg (short/long drop capsule) and 163,8kg (catapult capsule). The base equipments of each capsule are the Capsule Control System (CCS) to remote control the experiment and the rechargeable battery pack (24V/40A) for the experiment operation. Moreover, the exper-iment components must be able to withstand maximum decelerations of 50g while the short capsule impact of about 200ms, and maximum accelerations of 30g while catapult launch with a duration of about 300ms. In our second talk concerning ZARM`s drop tower facility we will go on with detailed infor-mations about the technical base setups of the drop and the catapult capsule structure to completely handle a freely falling experiment. Furthermore, we will summarize interesting current drop tower projects as an outlook to present you the range of opportunities at the ground-based short-term microgravity laboratory of ZARM.

Role of failure-mechanism identification in accelerated testing

NASA Technical Reports Server (NTRS)

Hu, J. M.; Barker, D.; Dasgupta, A.; Arora, A.

1993-01-01

Accelerated life testing techniques provide a short-cut method to investigate the reliability of electronic devices with respect to certain dominant failure mechanisms that occur under normal operating conditions. However, accelerated tests have often been conducted without knowledge of the failure mechanisms and without ensuring that the test accelerated the same mechanism as that observed under normal operating conditions. This paper summarizes common failure mechanisms in electronic devices and packages and investigates possible failure mechanism shifting during accelerated testing.

The effects of supine and prone positions on oxygenation in premature infants undergoing mechanical ventilation

PubMed Central

Abdeyazdan, Zahra; Nematollahi, Monirosadat; Ghazavi, Zohreh; Mohhamadizadeh, Majid

2010-01-01

BACKGROUND: Since the use of high concentrations of oxygen in infants may lead to chronic lung problems, using proper methods of care in infants under mechanical ventilation is one of the most important measures in NICU. This study aimed to investigate the effects of prone and supine positions on oxygenation (SPO2) in premature infants under mechanical ventilation and comparing infants’ oxygenation in the two positions. METHODS: In across over non randomized clinical trial study, 32 preterm infants under mechanical ventilation who had inclusion criteria were enrolled in simple convenient method. Firstly, they were placed in supine position for 120 minutes and further in prone position for 120 minutes .Their SPO2 were monitored by pulse oximeter continuously and was recorded every minute. Data analysis was done using Software SPSS15 by ANOVA test and post hoc test. RESULTS: The data showed that during 120 minutes of exposure of infants in each position there were no significant changes in SPO2. In addition, the SPO2 levels in the prone position were significantly higher than the SPO2 levels in the supine position from 15th minute to 120th minute (to the end). CONCLUSIONS: Neonatal positioning in prone position is a simple, non-invasive, and free of charge method that could lead to improve oxygenation in infants undergoing mechanical ventilation. PMID:22049286

Integrated analysis and design of thick composite structures for optimal passive damping characteristics

NASA Technical Reports Server (NTRS)

Saravanos, D. A.

1993-01-01

The development of novel composite mechanics for the analysis of damping in composite laminates and structures and the more significant results of this effort are summarized. Laminate mechanics based on piecewise continuous in-plane displacement fields are described that can represent both intralaminar stresses and interlaminar shear stresses and the associated effects on the stiffness and damping characteristics of a composite laminate. Among other features, the mechanics can accurately model the static and damped dynamic response of either thin or thick composite laminates, as well as, specialty laminates with embedded compliant damping layers. The discrete laminate damping theory is further incorporated into structural analysis methods. In this context, an exact semi-analytical method for the simulation of the damped dynamic response of composite plates was developed. A finite element based method and a specialty four-node plate element were also developed for the analysis of composite structures of variable shape and boundary conditions. Numerous evaluations and applications demonstrate the quality and superiority of the mechanics in predicting the damped dynamic characteristics of composite structures. Finally, additional development was focused on the development of optimal tailoring methods for the design of thick composite structures based on the developed analytical capability. Applications on composite plates illustrated the influence of composite mechanics in the optimal design of composites and the potential for significant deviations in the resultant designs when more simplified (classical) laminate theories are used.

[Vascular dental anaesthesias and their mechanism].

PubMed

Petrikas, A Zh; Iakupova, L A; Medvedev, A V; Borodina, O E; Egorova, V A; Diuba

2010-01-01

By their mechanism of action local anaesthesia methods were divided into diffused and vascular. Intraosseous, intraseptal and intraligamental anesthaesias are vascular ones at capillary-venous system level. Circulatory mechanism besides effectiveness increased more than 2-fold and also promotes enhancement of cardiovascular system responses.

Lung injury and respiratory mechanics in rugby union.

PubMed

Lindsay, Angus; Bernard, Angelique; Davidson, Shaun M; Redmond, Daniel P; Chiew, Yeong S; Pretty, Christopher; Chase, J Geoffrey; Shaw, Geoffrey M; Gieseg, Steven P; Draper, Nick

2016-04-01

Rugby is a highly popular team contact sport associated with high injury rates. Specifically, there is a chance of inducing internal lung injuries as a result of the physical nature of the game. Such injuries are only identified with the use of specific invasive protocols or equipment. This study presents a model-based method to assess respiratory mechanics of N=11 rugby players that underwent a low intensity experimental Mechanical Ventilation (MV) Test before and after a rugby game. Participants were connected to a ventilator via a facemask and their respiratory mechanics estimated using a time-varying elastance model. All participants had a respiratory elastance <10 cmH2O/L with no significant difference observed between pre and postgame respiratory mechanics (P>0.05). Model-based respiratory mechanics estimation has been used widely in the treatment of the critically ill in intensive care. However, the application of a ventilator to assess the respiratory mechanics of healthy human beings is limited. This method adapted from ICU mechanical ventilation can be used to provide insight to respiratory mechanics of healthy participants that can be used as a more precise measure of lung inflammation/injury that avoids invasive procedures. This is the first study to conceptualize the assessment of respiratory mechanics in healthy athletes as a means to monitor postexercise stress and therefore manage recovery.

A nano-scale mirror-like surface of Ti-6Al-4V attained by chemical mechanical polishing

NASA Astrophysics Data System (ADS)

Chenliang, Liang; Weili, Liu; Shasha, Li; Hui, Kong; Zefang, Zhang; Zhitang, Song

2016-05-01

Metal Ti and its alloys have been widely utilized in the fields of aviation, medical science, and micro-electro-mechanical systems, for its excellent specific strength, resistance to corrosion, and biological compatibility. As the application of Ti moves to the micro or nano scale, however, traditional methods of planarization have shown their short slabs. Thus, we introduce the method of chemical mechanical polishing (CMP) to provide a new way for the nano-scale planarization method of Ti alloys. We obtain a mirror-like surface, whose flatness is of nano-scale, via the CMP method. We test the basic mechanical behavior of Ti-6Al-4V (Ti64) in the CMP process, and optimize the composition of CMP slurry. Furthermore, the possible reactions that may take place in the CMP process have been studied by electrochemical methods combined with x-ray photoelectron spectroscopy (XPS). An equivalent circuit has been built to interpret the dynamic of oxidation. Finally, a model has been established to explain the synergy of chemical and mechanical effects in the CMP of Ti-6Al-4V. Project supported by the National Major Scientific and Technological Special Project during the Twelfth Five-year Plan Period of China (Grant No. 2009ZX02030-1), the National Natural Science Foundation of China (Grant No. 51205387), the Support by Science and Technology Commission of Shanghai City, China (Grant No. 11nm0500300), and the Science and Technology Commission of Shanghai City, China (Grant No. 14XD1425300).

Material-Independent Nanotransfer onto a Flexible Substrate Using Mechanical-Interlocking Structure.

PubMed

Seo, Min-Ho; Choi, Seon-Jin; Park, Sang Hyun; Yoo, Jae-Young; Lim, Sung Kyu; Lee, Jae-Shin; Choi, Kwang-Wook; Jo, Min-Seung; Kim, Il-Doo; Yoon, Jun-Bo

2018-05-22

Nanowire-transfer technology has received much attention thanks to its capability to fabricate high-performance flexible nanodevices with high simplicity and throughput. However, it is still challenging to extend the conventional nanowire-transfer method to the fabrication of a wide range of devices since a chemical-adhesion-based nanowire-transfer mechanism is complex and time-consuming, hindering successful transfer of diverse nanowires made of various materials. Here, we introduce a material-independent mechanical-interlocking-based nanowire-transfer (MINT) method, fabricating ultralong and fully aligned nanowires on a large flexible substrate (2.5 × 2 cm 2 ) in a highly robust manner. For the material-independent nanotransfer, we developed a mechanics-based nanotransfer method, which employs a dry-removable amorphous carbon (a-C) sacrificial layer between a vacuum-deposited nanowire and the underlying master mold. The controlled etching of the sacrificial layer enables the formation of a mechanical-interlocking structure under the nanowire, facilitating peeling off of the nanowire from the master mold robustly and reliably. Using the developed MINT method, we successfully fabricated various metallic and semiconductor nanowire arrays on flexible substrates. We further demonstrated that the developed method is well suited to the reliable fabrication of highly flexible and high-performance nanoelectronic devices. As examples, a fully aligned gold (Au) microheater array exhibited high bending stability (10 6 cycling) and ultrafast (∼220 ms) heating operation up to ∼100 °C. An ultralong Au heater-embedded cuprous-oxide (Cu 2 O) nanowire chemical gas sensor showed significantly improved reversible reaction kinetics toward NO 2 with 10-fold enhancement in sensitivity at 100 °C.

Linear Elastic and Cohesive Fracture Analysis to Model Hydraulic Fracture in Brittle and Ductile Rocks

NASA Astrophysics Data System (ADS)

Yao, Yao

2012-05-01

Hydraulic fracturing technology is being widely used within the oil and gas industry for both waste injection and unconventional gas production wells. It is essential to predict the behavior of hydraulic fractures accurately based on understanding the fundamental mechanism(s). The prevailing approach for hydraulic fracture modeling continues to rely on computational methods based on Linear Elastic Fracture Mechanics (LEFM). Generally, these methods give reasonable predictions for hard rock hydraulic fracture processes, but still have inherent limitations, especially when fluid injection is performed in soft rock/sand or other non-conventional formations. These methods typically give very conservative predictions on fracture geometry and inaccurate estimation of required fracture pressure. One of the reasons the LEFM-based methods fail to give accurate predictions for these materials is that the fracture process zone ahead of the crack tip and softening effect should not be neglected in ductile rock fracture analysis. A 3D pore pressure cohesive zone model has been developed and applied to predict hydraulic fracturing under fluid injection. The cohesive zone method is a numerical tool developed to model crack initiation and growth in quasi-brittle materials considering the material softening effect. The pore pressure cohesive zone model has been applied to investigate the hydraulic fracture with different rock properties. The hydraulic fracture predictions of a three-layer water injection case have been compared using the pore pressure cohesive zone model with revised parameters, LEFM-based pseudo 3D model, a Perkins-Kern-Nordgren (PKN) model, and an analytical solution. Based on the size of the fracture process zone and its effect on crack extension in ductile rock, the fundamental mechanical difference of LEFM and cohesive fracture mechanics-based methods is discussed. An effective fracture toughness method has been proposed to consider the fracture process zone effect on the ductile rock fracture.

Multiconfiguration Molecular Mechanics Based on Combined Quantum Mechanical and Molecular Mechanical Calculations.

PubMed

Lin, Hai; Zhao, Yan; Tishchenko, Oksana; Truhlar, Donald G

2006-09-01

The multiconfiguration molecular mechanics (MCMM) method is a general algorithm for generating potential energy surfaces for chemical reactions by fitting high-level electronic structure data with the help of molecular mechanical (MM) potentials. It was previously developed as an extension of standard MM to reactive systems by inclusion of multidimensional resonance interactions between MM configurations corresponding to specific valence bonding patterns, with the resonance matrix element obtained from quantum mechanical (QM) electronic structure calculations. In particular, the resonance matrix element is obtained by multidimensional interpolation employing a finite number of geometries at which electronic-structure calculations of the energy, gradient, and Hessian are carried out. In this paper, we present a strategy for combining MCMM with hybrid quantum mechanical molecular mechanical (QM/MM) methods. In the new scheme, electronic-structure information for obtaining the resonance integral is obtained by means of hybrid QM/MM calculations instead of fully QM calculations. As such, the new strategy can be applied to the studies of very large reactive systems. The new MCMM scheme is tested for two hydrogen-transfer reactions. Very encouraging convergence is obtained for rate constants including tunneling, suggesting that the new MCMM method, called QM/MM-MCMM, is a very general, stable, and efficient procedure for generating potential energy surfaces for large reactive systems. The results are found to converge well with respect to the number of Hessians. The results are also compared to calculations in which the resonance integral data are obtained by pure QM, and this illustrates the sensitivity of reaction rate calculations to the treatment of the QM-MM border. For the smaller of the two systems, comparison is also made to direct dynamics calculations in which the potential energies are computed quantum mechanically on the fly.

Effects of preparation methods on the structure and mechanical properties of wet conditioned starch/montmorillonite nanocomposite films.

PubMed

Müller, Péter; Kapin, Éva; Fekete, Erika

2014-11-26

TPS/Na-montmorillonite nanocomposite films were prepared by solution and melt blending. Clay content changed between 0 and 25 wt% based on the amount of dry starch. Structure, tensile properties, and water content of wet conditioned films were determined as a function of clay content. Intercalated structure and VH-type crystallinity of starch were found for all the nanocomposites independently of clay and plasticizer content or preparation method, but at larger than 10 wt% clay content nanocomposites prepared by melt intercalation contained aggregated particles as well. In spite of the incomplete exfoliation clay reinforces TPS considerably. Preparation method has a strong influence on mechanical properties of wet conditioned films. Mechanical properties of the conditioned samples prepared by solution homogenization are much better than those of nanocomposites prepared by melt blending. Water, which was either adsorbed or bonded in the composites in conditioning or solution mixing process, respectively, has different effect on mechanical properties. Copyright © 2014 Elsevier Ltd. All rights reserved.

Geochemical Reaction Mechanism Discovery from Molecular Simulation

DOE PAGES

Stack, Andrew G.; Kent, Paul R. C.

2014-11-10

Methods to explore reactions using computer simulation are becoming increasingly quantitative, versatile, and robust. In this review, a rationale for how molecular simulation can help build better geochemical kinetics models is first given. We summarize some common methods that geochemists use to simulate reaction mechanisms, specifically classical molecular dynamics and quantum chemical methods and discuss their strengths and weaknesses. Useful tools such as umbrella sampling and metadynamics that enable one to explore reactions are discussed. Several case studies wherein geochemists have used these tools to understand reaction mechanisms are presented, including water exchange and sorption on aqueous species and mineralmore » surfaces, surface charging, crystal growth and dissolution, and electron transfer. The impact that molecular simulation has had on our understanding of geochemical reactivity are highlighted in each case. In the future, it is anticipated that molecular simulation of geochemical reaction mechanisms will become more commonplace as a tool to validate and interpret experimental data, and provide a check on the plausibility of geochemical kinetic models.« less

Benchmarking Quantum Mechanics/Molecular Mechanics (QM/MM) Methods on the Thymidylate Synthase-Catalyzed Hydride Transfer.

PubMed

Świderek, Katarzyna; Arafet, Kemel; Kohen, Amnon; Moliner, Vicent

2017-03-14

Given the ubiquity of hydride-transfer reactions in enzyme-catalyzed processes, identifying the appropriate computational method for evaluating such biological reactions is crucial to perform theoretical studies of these processes. In this paper, the hydride-transfer step catalyzed by thymidylate synthase (TSase) is studied by examining hybrid quantum mechanics/molecular mechanics (QM/MM) potentials via multiple semiempirical methods and the M06-2X hybrid density functional. Calculations of protium and tritium transfer in these reactions across a range of temperatures allowed calculation of the temperature dependence of kinetic isotope effects (KIE). Dynamics and quantum-tunneling effects are revealed to have little effect on the reaction rate, but are significant in determining the KIEs and their temperature dependence. A good agreement with experiments is found, especially when computed for RM1/MM simulations. The small temperature dependence of quantum tunneling corrections and the quasiclassical contribution term cancel each other, while the recrossing transmission coefficient seems to be temperature-independent over the interval of 5-40 °C.

Platform construction and extraction mechanism study of magnetic mixed hemimicelles solid-phase extraction

NASA Astrophysics Data System (ADS)

Xiao, Deli; Zhang, Chan; He, Jia; Zeng, Rong; Chen, Rong; He, Hua

2016-12-01

Simple, accurate and high-throughput pretreatment method would facilitate large-scale studies of trace analysis in complex samples. Magnetic mixed hemimicelles solid-phase extraction has the power to become a key pretreatment method in biological, environmental and clinical research. However, lacking of experimental predictability and unsharpness of extraction mechanism limit the development of this promising method. Herein, this work tries to establish theoretical-based experimental designs for extraction of trace analytes from complex samples using magnetic mixed hemimicelles solid-phase extraction. We selected three categories and six sub-types of compounds for systematic comparative study of extraction mechanism, and comprehensively illustrated the roles of different force (hydrophobic interaction, π-π stacking interactions, hydrogen-bonding interaction, electrostatic interaction) for the first time. What’s more, the application guidelines for supporting materials, surfactants and sample matrix were also summarized. The extraction mechanism and platform established in the study render its future promising for foreseeable and efficient pretreatment under theoretical based experimental design for trace analytes from environmental, biological and clinical samples.

An analytical-numerical method for determining the mechanical response of a condenser microphone

PubMed Central

Homentcovschi, Dorel; Miles, Ronald N.

2011-01-01

The paper is based on determining the reaction pressure on the diaphragm of a condenser microphone by integrating numerically the frequency domain Stokes system describing the velocity and the pressure in the air domain beneath the diaphragm. Afterwards, the membrane displacement can be obtained analytically or numerically. The method is general and can be applied to any geometry of the backplate holes, slits, and backchamber. As examples, the method is applied to the Bruel & Kjaer (B&K) 4134 1/2-inch microphone determining the mechanical sensitivity and the mechano-thermal noise for a domain of frequencies and also the displacement field of the membrane for two specified frequencies. These elements compare well with the measured values published in the literature. Also a new design, completely micromachined (including the backvolume) of the B&K micro-electro-mechanical systems (MEM) 1/4-inch measurement microphone is proposed. It is shown that its mechanical performances are very similar to those of the B&K MEMS measurement microphone. PMID:22225026

An analytical-numerical method for determining the mechanical response of a condenser microphone.

PubMed

Homentcovschi, Dorel; Miles, Ronald N

2011-12-01

The paper is based on determining the reaction pressure on the diaphragm of a condenser microphone by integrating numerically the frequency domain Stokes system describing the velocity and the pressure in the air domain beneath the diaphragm. Afterwards, the membrane displacement can be obtained analytically or numerically. The method is general and can be applied to any geometry of the backplate holes, slits, and backchamber. As examples, the method is applied to the Bruel & Kjaer (B&K) 4134 1/2-inch microphone determining the mechanical sensitivity and the mechano-thermal noise for a domain of frequencies and also the displacement field of the membrane for two specified frequencies. These elements compare well with the measured values published in the literature. Also a new design, completely micromachined (including the backvolume) of the B&K micro-electro-mechanical systems (MEM) 1/4-inch measurement microphone is proposed. It is shown that its mechanical performances are very similar to those of the B&K MEMS measurement microphone. © 2011 Acoustical Society of America