The Golden ratio, ionic and atomic radii and bond lengths

Czech Academy of Sciences Publication Activity Database

Heyrovská, Rajalakshmi

2005-01-01

Roč. 103, 6-8 (2005), s. 877-882 ISSN 0026-8976 R&D Projects: GA MPO(CZ) 1H-PK/42 Institutional research plan: CEZ:AV0Z40400503 Keywords : Bohr radius * bond lengths * axial ratios Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.351, year: 2005

Measurements of the microwave spectrum, Re-H bond length, and Re quadrupole coupling for HRe(CO)5

Science.gov (United States)

Kukolich, Stephen G.; Sickafoose, Shane M.

1993-11-01

Rotational transition frequencies for rhenium pentacarbonyl hydride were measured in the 4-10 GHz range using a Flygare-Balle type microwave spectrometer. The rotational constants and Re nuclear quadrupole coupling constants for the four isotopomers, (1) H187Re(CO)5, (2) H185Re(CO)5, (3) D187Re(CO)5, and (4) D185Re(CO)5, were obtained from the spectra. For the most common isotopomer, B(1)=818.5464(2) MHz and eq Q(187Re)=-900.13(3) MHz. The Re-H bond length (r0) determined by fitting the rotational constants is 1.80(1) Å. Although the Re atom is located at a site of near-octahedral symmetry, the quadrupole coupling is large due to the large Re nuclear moments. A 2.7% increase in Re quadrupole coupling was observed for D-substituted isotopomers, giving a rather large isotope effect on the quadrupole coupling. The Cax-Re-Ceq angle is 96(1)°, when all Re-C-O angles are constrained to 180°.

Knee Angle and Stride Length in Association with Ball Speed in Youth Baseball Pitchers

Directory of Open Access Journals (Sweden)

Bart van Trigt

2018-05-01

Full Text Available The purpose of this study was to determine whether stride length and knee angle of the leading leg at foot contact, at the instant of maximal external rotation of the shoulder, and at ball release are associated with ball speed in elite youth baseball pitchers. In this study, fifty-two elite youth baseball pitchers (mean age 15.2 SD (standard deviation 1.7 years pitched ten fastballs. Data were collected with three high-speed video cameras at a frequency of 240 Hz. Stride length and knee angle of the leading leg were calculated at foot contact, maximal external rotation, and ball release. The associations between these kinematic variables and ball speed were separately determined using generalized estimating equations. Stride length as percentage of body height and knee angle at foot contact were not significantly associated with ball speed. However, knee angles at maximal external rotation and ball release were significantly associated with ball speed. Ball speed increased by 0.45 m/s (1 mph with an increase in knee extension of 18 degrees at maximal external rotation and 19.5 degrees at ball release. In conclusion, more knee extension of the leading leg at maximal external rotation and ball release is associated with higher ball speeds in elite youth baseball pitchers.

Effects of setting angle and chord length on performance of four blades bionic wind turbine

Science.gov (United States)

Yang, Z. X.; Li, G. S.; Song, L.; Bai, Y. F.

2017-11-01

With the energy crisis and the increasing environmental pollution, more and more efforts have been made about wind power development. In this paper, a four blades bionic wind turbine was proposed, and the outline of wind turbine was constructed by the fitted curve. This paper attempted to research the effects of setting angle and chord length on performance of four blades bionic wind turbine by computational fluid dynamics (CFD) simulation. The results showed that the setting angle and chord length of the bionic wind turbine has some significant effects on the efficiency of the wind turbine, and within the range of wind speed from 7 m/s to 15 m/s, the wind turbine achieved maximum efficiency when the setting angle is 31 degree and the chord length is 125 mm. The conclusion will work as a guideline for the improvement of wind turbine design

Relation between frequency and H bond length in heavy water: Towards the understanding of the unusual properties of H bond dynamics in nanoporous media

International Nuclear Information System (INIS)

Pommeret, Stanislas; Leicknam, Jean-Claude; Bratos, Savo; Musat, Raluca; Renault, Jean Philippe

2009-01-01

The published work on H bond dynamics mainly refers to diluted solutions HDO/D 2 O rather than to normal water. The reasons for this choice are both theoretical and experimental. Mechanical isolation of the OH vibrator eliminating the resonant energy transfer makes it a better probe of the local H bond network, while the dilution in heavy water reduces the infrared absorption, which permits the use of thicker experimental cells. The isotopic substitution does not alter crucially the nature of the problem. The length r of an OH . . . O group is statistically distributed over a large interval comprised between 2.7 and 3.2 A with a mean value r 0 = 2.86 A. Liquid water may thus be viewed as a mixture of hydrogen bonds of different length. Two important characteristics of hydrogen bonding must be mentioned. (i) The OH stretching vibrations are strongly affected by this interaction. The shorter the length r of the hydrogen bond, the strongest the H bond link and the lower is its frequency ω: the covalent OH bond energy is lent to the OH. . .O bond and reinforces the latter. A number of useful relationships between ω and r were published to express this correlation. The one adopted in our previous work is the relationship due to Mikenda. (ii) Not only the OH vibrations, but also the HDO rotations are influenced noticeably by hydrogen bonding. This is due to steric forces that hinder the HDO rotations. As they are stronger in short than in long hydrogen bonds, rotations are slower in the first case than in the second. This effect was only recently discovered, but its existence is hardly to be contested. In the present contribution, we want to revisit the relationship between the frequency of the OH vibrator and the distance OH. . .O.

Effect of Different Bar Embedment Length on Bond-Slip in Plain and Fiber Reinforced Concrete

NARCIS (Netherlands)

Jankovic, D.; Chopra, M.B.; Kunnath, S.K.

2001-01-01

This research aims to study the behaviour of the concrete-steel bond using numerical models, taking into account the effect of the different bar embedment length. Both plain and fiber reinforced concrete (FRC) are modeled. The interface bond stress as well as load-displacement response of the

The determinants of bond angle variability in protein/peptide backbones: A comprehensive statistical/quantum mechanics analysis.

Science.gov (United States)

Improta, Roberto; Vitagliano, Luigi; Esposito, Luciana

2015-11-01

The elucidation of the mutual influence between peptide bond geometry and local conformation has important implications for protein structure refinement, validation, and prediction. To gain insights into the structural determinants and the energetic contributions associated with protein/peptide backbone plasticity, we here report an extensive analysis of the variability of the peptide bond angles by combining statistical analyses of protein structures and quantum mechanics calculations on small model peptide systems. Our analyses demonstrate that all the backbone bond angles strongly depend on the peptide conformation and unveil the existence of regular trends as function of ψ and/or φ. The excellent agreement of the quantum mechanics calculations with the statistical surveys of protein structures validates the computational scheme here employed and demonstrates that the valence geometry of protein/peptide backbone is primarily dictated by local interactions. Notably, for the first time we show that the position of the H(α) hydrogen atom, which is an important parameter in NMR structural studies, is also dependent on the local conformation. Most of the trends observed may be satisfactorily explained by invoking steric repulsive interactions; in some specific cases the valence bond variability is also influenced by hydrogen-bond like interactions. Moreover, we can provide a reliable estimate of the energies involved in the interplay between geometry and conformations. © 2015 Wiley Periodicals, Inc.

X-ray diffraction and chemical bonding

International Nuclear Information System (INIS)

Bats, J.W.

1976-01-01

Chemical bonds are investigated in sulfamic acid (H 3 N-SO 3 ), sodium sulfonlate dihydrate (H 2 NC 6 H 4 SO 3 Na.2H 2 O), 2,5-dimercaptothiadiazole (HS-C 2 N 2 S-SH), sodium cyanide dihydrate (NaCN.2H 2 O), sodium thiocyanate (NaSCN) and ammonium thiocyanate (NH 4 SCN) by X-ray diffraction, and if necessary completed with neutron diffraction. Crystal structures and electron densities are determined together with bond length and angles. Also the effects of thermal motion are discussed

Bond length contraction in Au nanocrystals formed by ion implantation into thin SiO2

International Nuclear Information System (INIS)

Kluth, P.; Johannessen, B.; Giraud, V.; Cheung, A.; Glover, C.J.; Azevedo, G. de M; Foran, G.J.; Ridgway, M.C.

2004-01-01

Au nanocrystals (NCs) fabricated by ion implantation into thin SiO 2 and annealing were investigated by means of extended x-ray absorption fine structure (EXAFS) spectroscopy and transmission electron microscopy. A bond length contraction was observed and can be explained by surface tension effects in a simple liquid-drop model. Such results are consistent with previous reports on nonembedded NCs implying a negligible influence of the SiO 2 matrix. Cumulant analysis of the EXAFS data suggests surface reconstruction or relaxation involving a further shortened bond length. A deviation from the octahedral closed shell structure is apparent for NCs of size 25 A

Charge transfer and bond lengths in YBa2Cu3-xMxO6+y

International Nuclear Information System (INIS)

Jorgensen, J.D.; Rhyne, J.J.; Neumann, D.A.; Miceli, P.F.; Tarascon, J.M.; Greene, L.H.; Barboux, P.

1989-01-01

We discuss the effects of doping on the Cu chain sites in YBa 2 Cu 3-x M x O 6+y . The relationship between bond lengths obtained from neutron scattering and charge transfer is evaluated in terms of bond valence. In particular, it is concluded that removing an oxygen from the chains transfers one electron to the planes. 24 refs., 3 figs

共价键长的变化规律及计算%Variation Rule of Covalent Bond Length and Its Calculation Method

Institute of Scientific and Technical Information of China (English)

徐永群; 陈年友

2001-01-01

研究了共价键长的变化规律,提出了两个影响键长的参数,即配位体的半径与中心原子半径之比Rratio和由中心原子组成的基团的拓扑指数F2,用BP神经网络法逼近了50个、预测了11个简单无机分子中非含氢原子键的键长,其计算误差基本上在2pm以内。%The variation rule of covalent bond lengths is investigated.Two parameters which influence covalent bond lengths are presented: the radius ratio of the ligand to the centre atom and the topological index of the group of centre atom.With BP neural networks, 50 bond lengths have been approached and other 11 bond lengths have been forecasted. Errors of calculated bond lengths is almost within 2pm.

Directionality of Cation/Molecule Bonding in Lewis Bases Containing the Carbonyl Group.

Science.gov (United States)

Valadbeigi, Younes; Gal, Jean-François

2017-09-14

Relationship between the C═O-X + (X = H, Li, Na, K, Al, Cu) angle and covalent characteristic of the X + -M (M = CH 2 O, CH 3 CHO, acetone, imidazol-2-one (C 2 H 2 N 2 O), cytosine, γ-butyrolactone) was investigated, theoretically. The calculated electron densities ρ at the bond critical points revealed that the covalency of the M-X + interaction depended on the nature of the cation and varied as H + > Cu + > Al + > Li + > Na + > K + . The alkali cations tended to participate in electrostatic interactions and aligned with the direction of the molecule dipole or local dipole of C═O group to form linear C═O-X geometries. Because of overlapping with lone-pair electrons of the sp 2 carbonyl oxygen, the H + and Cu + formed a bent C═O-X angle. Al + displayed an intermediate behavior; the C═O-Al angle was 180° in [CH 2 O/Al] + (mainly electrostatic), but when the angle was bent (146°) under the effect of local dipole of an adjacent imine group in cytosine, the covalency of the CO-Al + interaction increased. The C═O-X angles in M/X + adduct ions were scanned in different O-X bond lengths. It was found that the most favorable C═O-X angle depended on the O-X bond length. This dependency was attributed to variation of covalent and electrostatic contributions with O-X distance. In addition, the structures of [CH 2 S/X] + and [CH 2 Se/X] + were studied, and only bent C═S-X and C═Se-X angles were obtained for all cations, although the dipole vectors of CH 2 S and CH 2 Se coincide with the C═S and C═Se bonds. The bending of the C═S-X and C═Se-X angles was attributed to the covalent characteristic of S-X and Se-X interactions due to high polarizability of S and Se atoms.

Increased hallux angle in children and its association with insufficient length of footwear: A community based cross-sectional study

Directory of Open Access Journals (Sweden)

Kundi Michael

2009-12-01

Full Text Available Abstract Background Wearing shoes of insufficient length during childhood has often been cited as leading to deformities of the foot, particularly to the development of hallux valgus disorders. Until now, these assumptions have not been confirmed through scientific research. This study aims to investigate whether this association can be statistically proven, and if children who wear shoes of insufficient length actually do have a higher risk of a more pronounced lateral deviation of the hallux. Methods 858 pre-school children were included in the study. The study sample was stratified by sex, urban/rural areas and Austrian province. The hallux angle and the length of the feet were recorded. The inside length of the children's footwear (indoor shoes worn in pre-school and outdoor shoes were assessed. Personal data and different anthropometric measurements were taken. The risk of hallux valgus deviation was statistically tested by a stepwise logistic regression analysis and the relative risk (odds ratio for a hallux angle ≥ 4 degrees was calculated. Results Exact examinations of the hallux angle could be conducted on a total of 1,579 individual feet. Only 23.9% out of 1,579 feet presented a straight position of the great toe. The others were characterized by lateral deviations (valgus position at different degrees, equalling 10 degrees or greater in 14.2% of the children's feet. 88.8% of 808 children examined wore indoor footwear that was of insufficient length, and 69.4% of 812 children wore outdoor shoes that were too short. A significant relationship was observed between the lengthwise fit of the shoes and the hallux angle: the shorter the shoe, the higher the value of the hallux angle. The relative risk (odds ratio of a lateral hallux deviation of ≥ 4 degrees in children wearing shoes of insufficient length was significantly increased. Conclusions There is a significant relationship between the hallux angle in children and footwear that is

Increased hallux angle in children and its association with insufficient length of footwear: A community based cross-sectional study

Science.gov (United States)

2009-01-01

Background Wearing shoes of insufficient length during childhood has often been cited as leading to deformities of the foot, particularly to the development of hallux valgus disorders. Until now, these assumptions have not been confirmed through scientific research. This study aims to investigate whether this association can be statistically proven, and if children who wear shoes of insufficient length actually do have a higher risk of a more pronounced lateral deviation of the hallux. Methods 858 pre-school children were included in the study. The study sample was stratified by sex, urban/rural areas and Austrian province. The hallux angle and the length of the feet were recorded. The inside length of the children's footwear (indoor shoes worn in pre-school and outdoor shoes) were assessed. Personal data and different anthropometric measurements were taken. The risk of hallux valgus deviation was statistically tested by a stepwise logistic regression analysis and the relative risk (odds ratio) for a hallux angle ≥ 4 degrees was calculated. Results Exact examinations of the hallux angle could be conducted on a total of 1,579 individual feet. Only 23.9% out of 1,579 feet presented a straight position of the great toe. The others were characterized by lateral deviations (valgus position) at different degrees, equalling 10 degrees or greater in 14.2% of the children's feet. 88.8% of 808 children examined wore indoor footwear that was of insufficient length, and 69.4% of 812 children wore outdoor shoes that were too short. A significant relationship was observed between the lengthwise fit of the shoes and the hallux angle: the shorter the shoe, the higher the value of the hallux angle. The relative risk (odds ratio) of a lateral hallux deviation of ≥ 4 degrees in children wearing shoes of insufficient length was significantly increased. Conclusions There is a significant relationship between the hallux angle in children and footwear that is too short in length. The

Bond-length strain in buried Ga1-xInxAs thin-alloy films grown coherently on InP(001)

International Nuclear Information System (INIS)

Woicik, J.C.; Gupta, J.A.; Watkins, S.P.; Crozier, E.D.

1998-01-01

The bond lengths in a series of strained, buried Ga 1-x In x As thin-alloy films grown coherently on InP(001) have been determined by high-resolution extended x-ray absorption fine-structure measurements. Comparison with a random-cluster calculation demonstrates that the external in-plane epitaxial strain imposed by pseudomorphic growth opposes the natural bond-length distortions due to alloying.copyright 1998 American Institute of Physics

Peculiarities of structure of rare earth β-diketonates and carboxylates with mostly ionic type of bond

International Nuclear Information System (INIS)

Kuz'mina, N.P.; Martynenko, L.I.

1996-01-01

X-ray diffraction data on β-diketonates and carboxylates of rare earths (3) have been analyzed. Essential features of the compounds structure have been formulated. It is shown that in the compounds mentioned irregular distortions of chelate cycles over the length and angles of bonds are observed, there is no regularity in the ratios of metal-ligand bridge and chelate bond lengths both in the series of compounds of different composition and inside one compound. 2 refs

Phi ({Phi}) and psi ({Psi}) angles involved in malarial peptide bonds determine sterile protective immunity

Energy Technology Data Exchange (ETDEWEB)

Patarroyo, Manuel E., E-mail: mepatarr@gmail.com [Fundacion Instituto de Inmunologia de Colombia (FIDIC), Bogota (Colombia); Universidad Nacional de Colombia, Bogota (Colombia); Moreno-Vranich, Armando; Bermudez, Adriana [Fundacion Instituto de Inmunologia de Colombia (FIDIC), Bogota (Colombia)

2012-12-07

Highlights: Black-Right-Pointing-Pointer Phi ({Phi}) and psi ({Psi}) angles determine sterile protective immunity. Black-Right-Pointing-Pointer Modified peptide's tendency to assume a regular conformation related to a PPII{sub L}. Black-Right-Pointing-Pointer Structural modifications in mHABPs induce Ab and protective immunity. Black-Right-Pointing-Pointer mHABP backbone atom's interaction with HLA-DR{beta}1{sup Asterisk-Operator} is stabilised by H-bonds. -- Abstract: Modified HABP (mHABP) regions interacting with HLA-DR{beta}1{sup Asterisk-Operator} molecules have a more restricted conformation and/or sequence than other mHABPs which do not fit perfectly into their peptide binding regions (PBR) and do not induce an acceptable immune response due to the critical role of their {Phi} and {Psi} torsion angles. These angle's critical role was determined in such highly immunogenic, protection-inducing response against experimental malaria using the conformers (mHABPs) obtained by {sup 1}H-NMR and superimposed into HLA-DR{beta}1{sup Asterisk-Operator }-like Aotus monkey molecules; their phi ({Phi}) and psi ({Psi}) angles were measured and the H-bond formation between these molecules was evaluated. The aforementioned mHABP propensity to assume a regular conformation similar to a left-handed polyproline type II helix (PPII{sub L}) led to suggesting that favouring these conformations according to their amino acid sequence would lead to high antibody titre production and sterile protective immunity induction against malaria, thereby adding new principles or rules for vaccine development, malaria being one of them.

Ligand Bridging-Angle-Driven Assembly of Molecular Architectures Based on Quadruply Bonded Mo-Mo Dimers

Energy Technology Data Exchange (ETDEWEB)

Li, Jian-Rong; Yakovenko, Andrey A; Lu, Weigang; Timmons, Daren J; Zhuang, Wenjuan; Yuan, Daqiang; Zhou, Hong-Cai

2010-12-15

A systematic exploration of the assembly of Mo₂(O₂C-)₄-based metal–organic molecular architectures structurally controlled by the bridging angles of rigid organic linkers has been performed. Twelve bridging dicarboxylate ligands were designed to be of different sizes with bridging angles of 0, 60, 90, and 120° while incorporating a variety of nonbridging functional groups, and these ligands were used as linkers. These dicarboxylate linkers assemble with quadruply bonded Mo–Mo clusters acting as nodes to give 13 molecular architectures, termed metal–organic polygons/polyhedra with metal cluster node arrangements of a linear shape, triangle, octahedron, and cuboctahedron/anti-cuboctahedron. The syntheses of these complexes have been optimized and their structures determined by single-crystal X-ray diffraction. The results have shown that the shape and size of the resulting molecular architecture can be controlled by tuning the bridging angle and size of the linker, respectively. Functionalization of the linker can adjust the solubility of the ensuing molecular assembly but has little or no effect on the geometry of the product. Preliminary gas adsorption, spectroscopic, and electrochemical properties of selected members were also studied. The present work is trying to enrich metal-containing supramolecular chemistry through the inclusion of well-characterized quadruply bonded Mo–Mo units into the structures, which can widen the prospect of additional electronic functionality, thereby leading to novel properties.

Ligand bridging-angle-driven assembly of molecular architectures based on quadruply bonded Mo-Mo dimers.

Science.gov (United States)

Li, Jian-Rong; Yakovenko, Andrey A; Lu, Weigang; Timmons, Daren J; Zhuang, Wenjuan; Yuan, Daqiang; Zhou, Hong-Cai

2010-12-15

A systematic exploration of the assembly of Mo2(O2C-)4-based metal-organic molecular architectures structurally controlled by the bridging angles of rigid organic linkers has been performed. Twelve bridging dicarboxylate ligands were designed to be of different sizes with bridging angles of 0, 60, 90, and 120° while incorporating a variety of nonbridging functional groups, and these ligands were used as linkers. These dicarboxylate linkers assemble with quadruply bonded Mo-Mo clusters acting as nodes to give 13 molecular architectures, termed metal-organic polygons/polyhedra with metal cluster node arrangements of a linear shape, triangle, octahedron, and cuboctahedron/anti-cuboctahedron. The syntheses of these complexes have been optimized and their structures determined by single-crystal X-ray diffraction. The results have shown that the shape and size of the resulting molecular architecture can be controlled by tuning the bridging angle and size of the linker, respectively. Functionalization of the linker can adjust the solubility of the ensuing molecular assembly but has little or no effect on the geometry of the product. Preliminary gas adsorption, spectroscopic, and electrochemical properties of selected members were also studied. The present work is trying to enrich metal-containing supramolecular chemistry through the inclusion of well-characterized quadruply bonded Mo-Mo units into the structures, which can widen the prospect of additional electronic functionality, thereby leading to novel properties.

Bite angle effects of diphosphines in C-C and C-X bond forming cross coupling reactions

NARCIS (Netherlands)

Birkholz, M.N.; Freixa, Z.; van Leeuwen, P.W.N.M.

2009-01-01

Catalytic reactions of C-C and C-X bond formation are discussed in this critical review with particular emphasis on cross coupling reactions catalyzed by palladium and wide bite angle bidentate diphosphine ligands. Especially those studies have been collected that allow comparison of the ligand bite

Deuteriation of an asymmetric short hydrogen bond. X-ray crystal structure of KF.(CH2CO2D)2

International Nuclear Information System (INIS)

Emsley, J.; Jones, D.J.; Kuroda, R.

1981-01-01

Deuteriation of the strong hydrogen bonds of KF.(CH 2 CO 2 H) 2 shows no isotope effect on the bond lengths. The only significant change is in the bond angle at the fluoride ion which widens to 128.5 from 116 0 . The i.r. spectrum shows very little change. Since the O-H ... F - hydrogen bonds are highly asymmetric, these observations challenge previous predictions about the effects of deuteriation on such bonds. (author)

Dependence of the length of the hydrogen bond on the covalent and cationic radii of hydrogen, and additivity of bonding distances

Czech Academy of Sciences Publication Activity Database

Heyrovská, Raji

2006-01-01

Roč. 432, č. 1-3 (2006), s. 348-351 ISSN 0009-2614 R&D Projects: GA MŠk(CZ) LC06035 Institutional research plan: CEZ:AV0Z50040507 Keywords : length of the hydrogen bond * ionic radius * Golden ratio Subject RIV: BO - Biophysics Impact factor: 2.462, year: 2006

Doping and bond length contributions to Mn K-edge shift in La1 ...

Indian Academy of Sciences (India)

... corresponds to the shift in the center of gravity of the unoccupied Mn 4-band contributing to the Mn K-absorption edge region. This correspondence is then used to separate the doping and size contributions to the edge shift due to variation in the number of electrons in valence band and Mn-O bond lengths, respectively, ...

Comparative study on direct and indirect bracket bonding techniques regarding time length and bracket detachment

Directory of Open Access Journals (Sweden)

Jefferson Vinicius Bozelli

2013-12-01

Full Text Available OBJECTIVE: The aim of this study was to assess the time spent for direct (DBB - direct bracket bonding and indirect (IBB - indirect bracket bonding bracket bonding techniques. The time length of laboratorial (IBB and clinical steps (DBB and IBB as well as the prevalence of loose bracket after a 24-week follow-up were evaluated. METHODS: Seventeen patients (7 men and 10 women with a mean age of 21 years, requiring orthodontic treatment were selected for this study. A total of 304 brackets were used (151 DBB and 153 IBB. The same bracket type and bonding material were used in both groups. Data were submitted to statistical analysis by Wilcoxon non-parametric test at 5% level of significance. RESULTS: Considering the total time length, the IBB technique was more time-consuming than the DBB (p < 0.001. However, considering only the clinical phase, the IBB took less time than the DBB (p < 0.001. There was no significant difference (p = 0.910 for the time spent during laboratorial positioning of the brackets and clinical session for IBB in comparison to the clinical procedure for DBB. Additionally, no difference was found as for the prevalence of loose bracket between both groups. CONCLUSION: the IBB can be suggested as a valid clinical procedure since the clinical session was faster and the total time spent for laboratorial positioning of the brackets and clinical procedure was similar to that of DBB. In addition, both approaches resulted in similar frequency of loose bracket.

Internal-strain effect on the valence band of strained silicon and its correlation with the bond angles

Energy Technology Data Exchange (ETDEWEB)

Inaoka, Takeshi, E-mail: inaoka@phys.u-ryukyu.ac.jp; Yanagisawa, Susumu; Kadekawa, Yukihiro [Department of Physics and Earth Sciences, Faculty of Science, University of the Ryukyus, 1 Senbaru, Nishihara, Okinawa 903-0213 (Japan)

2014-02-14

By means of the first-principles density-functional theory, we investigate the effect of relative atom displacement in the crystal unit cell, namely, internal strain on the valence-band dispersion of strained silicon, and find close correlation of this effect with variation in the specific bond angles due to internal strain. We consider the [111] ([110]) band dispersion for (111) ((110)) biaxial tensility and [111] ([110]) uniaxial compression, because remarkably small values of hole effective mass m* can be obtained in this dispersion. Under the practical condition of no normal stress, biaxial tensility (uniaxial compression) involves additional normal compression (tensility) and internal strain. With an increase in the internal-strain parameter, the energy separation between the highest and second-highest valence bands becomes strikingly larger, and the highest band with conspicuously small m* extends remarkably down to a lower energy region, until it intersects or becomes admixed with the second band. This is closely correlated with the change in the specific bond angles, and this change can reasonably explain the above enlargement of the band separation.

Si-O-Si bond-angle distribution in vitreous silica from first-principles 29Si NMR analysis

International Nuclear Information System (INIS)

Mauri, Francesco; Pasquarello, Alfredo; Pfrommer, Bernd G.; Yoon, Young-Gui; Louie, Steven G.

2000-01-01

The correlation between 29 Si chemical shifts and Si-O-Si bond angles in SiO 2 is determined within density-functional theory for the full range of angles present in vitreous silica. This relation closely reproduces measured shifts of crystalline polymorphs. The knowledge of the correlation allows us to reliably extract from the experimental NMR spectrum the mean (151 degree sign ) and the standard deviation (11 degree sign ) of the Si-O-Si angular distribution of vitreous silica. In particular, we show that the Mozzi-Warren Si-O-Si angular distribution is not consistent with the NMR data. This analysis illustrates the potential of our approach for structural determinations of silicate glasses. (c) 2000 The American Physical Society

Distinguishing the Effects of Bond-Length Alternation versus Bond-Order Alternation on the Nonlinear Optical Properties of π-Conjugated Chromophores

KAUST Repository

Gieseking, Rebecca L.; Risko, Chad; Bredas, Jean-Luc

2015-01-01

Understanding the relationships between the molecular nonlinear optical (NLO) properties and the bond-length alternation (BLA) or π-bond-order alternation (BOA) along the molecular backbone of linear π-conjugated systems has proven widely useful in the development of NLO organic chromophores and materials. Here, we examine model polymethines to elucidate the reliability of these relationships. While BLA is solely a measure of molecular geometric structure, BOA includes information pertaining to the electronic structure. As a result, BLA is found to be a good predictor of NLO properties only when optimized geometries are considered, whereas BOA is more broadly applicable. Proper understanding of the distinction between BLA and BOA is critical when designing computational studies of NLO properties, especially for molecules in complex environments or in nonequilibrium geometries. © 2015 American Chemical Society.

Distinguishing the Effects of Bond-Length Alternation versus Bond-Order Alternation on the Nonlinear Optical Properties of π-Conjugated Chromophores

KAUST Repository

Gieseking, Rebecca L.

2015-06-18

Understanding the relationships between the molecular nonlinear optical (NLO) properties and the bond-length alternation (BLA) or π-bond-order alternation (BOA) along the molecular backbone of linear π-conjugated systems has proven widely useful in the development of NLO organic chromophores and materials. Here, we examine model polymethines to elucidate the reliability of these relationships. While BLA is solely a measure of molecular geometric structure, BOA includes information pertaining to the electronic structure. As a result, BLA is found to be a good predictor of NLO properties only when optimized geometries are considered, whereas BOA is more broadly applicable. Proper understanding of the distinction between BLA and BOA is critical when designing computational studies of NLO properties, especially for molecules in complex environments or in nonequilibrium geometries. © 2015 American Chemical Society.

Raman spectroscopic determination of the length, strength, compressibility, Debye temperature, elasticity, and force constant of the C-C bond in graphene.

Science.gov (United States)

Yang, X X; Li, J W; Zhou, Z F; Wang, Y; Yang, L W; Zheng, W T; Sun, Chang Q

2012-01-21

From the perspective of bond relaxation and bond vibration, we have formulated the Raman phonon relaxation of graphene, under the stimuli of the number-of-layers, the uni-axial strain, the pressure, and the temperature, in terms of the response of the length and strength of the representative bond of the entire specimen to the applied stimuli. Theoretical unification of the measurements clarifies that: (i) the opposite trends of the Raman shifts, which are due to the number-of-layers reduction, of the G-peak shift and arises from the vibration of a pair of atoms, while the D- and the 2D-peak shifts involve the z-neighbor of a specific atom; (ii) the tensile strain-induced phonon softening and phonon-band splitting arise from the asymmetric response of the C(3v) bond geometry to the C(2v) uni-axial bond elongation; (iii) the thermal softening of the phonons originates from bond expansion and weakening; and (iv) the pressure stiffening of the phonons results from bond compression and work hardening. Reproduction of the measurements has led to quantitative information about the referential frequencies from which the Raman frequencies shift as well as the length, energy, force constant, Debye temperature, compressibility and elastic modulus of the C-C bond in graphene, which is of instrumental importance in the understanding of the unusual behavior of graphene.

Magnetic alloy nanowire arrays with different lengths: Insights into the crossover angle of magnetization reversal process

Energy Technology Data Exchange (ETDEWEB)

Samanifar, S.; Alikhani, M. [Department of Physics, University of Kashan, Kashan 87317-51167 (Iran, Islamic Republic of); Almasi Kashi, M., E-mail: almac@kashanu.ac.ir [Department of Physics, University of Kashan, Kashan 87317-51167 (Iran, Islamic Republic of); Institute of Nanoscience and Nanotechnology, University of Kashan, Kashan 87317-51167 (Iran, Islamic Republic of); Ramazani, A. [Department of Physics, University of Kashan, Kashan 87317-51167 (Iran, Islamic Republic of); Institute of Nanoscience and Nanotechnology, University of Kashan, Kashan 87317-51167 (Iran, Islamic Republic of); Montazer, A.H. [Institute of Nanoscience and Nanotechnology, University of Kashan, Kashan 87317-51167 (Iran, Islamic Republic of)

2017-05-15

Nanoscale magnetic alloy wires are being actively investigated, providing fundamental insights into tuning properties in magnetic data storage and processing technologies. However, previous studies give trivial information about the crossover angle of magnetization reversal process in alloy nanowires (NWs). Here, magnetic alloy NW arrays with different compositions, composed of Fe, Co and Ni have been electrochemically deposited into hard-anodic aluminum oxide templates with a pore diameter of approximately 150 nm. Under optimized conditions of alumina barrier layer and deposition bath concentrations, the resulting alloy NWs with aspect ratio and saturation magnetization (M{sub s}) up to 550 and 1900 emu cm{sup −3}, respectively, are systematically investigated in terms of composition, crystalline structure and magnetic properties. Using angular dependence of coercivity extracted from hysteresis loops, the reversal processes are evaluated, indicating non-monotonic behavior. The crossover angle (θ{sub c}) is found to depend on NW length and M{sub s}. At a constant M{sub s}, increasing NW length decreases θ{sub c}, thereby decreasing the involvement of vortex mode during the magnetization reversal process. On the other hand, decreasing M{sub s} decreases θ{sub c} in large aspect ratio (>300) alloy NWs. Phenomenologically, it is newly found that increasing Ni content in the composition decreases θ{sub c}. The angular first-order reversal curve (AFORC) measurements including the irreversibility of magnetization are also investigated to gain a more detailed insight into θ{sub c}. - Highlights: • Magnetic alloy NWs with aspect ratios up to 550 were fabricated into hard-AAO templates. • Morphology, composition, crystal structure and magnetic properties were investigated. • Angular dependence of coercivity was used to describe the magnetization reversal process. • The crossover angle of magnetization reversal was found to depend on NW length and M{sub s}. �

Phi (Φ) and psi (Ψ) angles involved in malarial peptide bonds determine sterile protective immunity.

Science.gov (United States)

Patarroyo, Manuel E; Moreno-Vranich, Armando; Bermúdez, Adriana

2012-12-07

Modified HABP (mHABP) regions interacting with HLA-DRβ1(∗) molecules have a more restricted conformation and/or sequence than other mHABPs which do not fit perfectly into their peptide binding regions (PBR) and do not induce an acceptable immune response due to the critical role of their Φ and Ψ torsion angles. These angle's critical role was determined in such highly immunogenic, protection-inducing response against experimental malaria using the conformers (mHABPs) obtained by (1)H-NMR and superimposed into HLA-DRβ1(∗)-like Aotus monkey molecules; their phi (Φ) and psi (Ψ) angles were measured and the H-bond formation between these molecules was evaluated. The aforementioned mHABP propensity to assume a regular conformation similar to a left-handed polyproline type II helix (PPII(L)) led to suggesting that favouring these conformations according to their amino acid sequence would lead to high antibody titre production and sterile protective immunity induction against malaria, thereby adding new principles or rules for vaccine development, malaria being one of them. Copyright © 2012 Elsevier Inc. All rights reserved.

MRI Evaluation of Spinal Length and Vertebral Body Angle During Loading with a Spinal Compression Harness

Science.gov (United States)

Campbell, James A.; Hargens, Alan R.; Murthy, G.; Ballard, R. E.; Watenpaugh, D. E.; Hargens, Alan, R.; Sanchez, E.; Yang, C.; Mitsui, I.; Schwandt, D.;

A method of coupling the Paternò-Büchi reaction with direct infusion ESI-MS/MS for locating the C[double bond, length as m-dash]C bond in glycerophospholipids.

Science.gov (United States)

Stinson, Craig A; Xia, Yu

2016-06-21

Tandem mass spectrometry (MS/MS) coupled with soft ionization is established as an essential platform for lipid analysis; however, determining high order structural information, such as the carbon-carbon double bond (C[double bond, length as m-dash]C) location, remains challenging. Recently, our group demonstrated a method for sensitive and confident lipid C[double bond, length as m-dash]C location determination by coupling online the Paternò-Büchi (PB) reaction with nanoelectrospray ionization (nanoESI) and MS/MS. Herein, we aimed to expand the scope of the PB reaction for lipid analysis by enabling the reaction with infusion ESI-MS/MS at much higher flow rates than demonstrated in the nanoESI setup (∼20 nL min(-1)). In the new design, the PB reaction was effected in a fused silica capillary solution transfer line, which also served as a microflow UV reactor, prior to ESI. This setup allowed PB reaction optimization and kinetics studies. Under optimized conditions, a maximum of 50% PB reaction yield could be achieved for a standard glycerophosphocholine (PC) within 6 s of UV exposure over a wide flow rate range (0.1-10 μL min(-1)). A solvent composition of 7 : 3 acetone : H2O (with 1% acid or base modifier) allowed the highest PB yields and good lipid ionization, while lower yields were obtained with an addition of a variety of organic solvents. Radical induced lipid peroxidation was identified to induce undesirable side reactions, which could be effectively suppressed by eliminating trace oxygen in the solution via N2 purge. Finally, the utility of coupling the PB reaction with infusion ESI-MS/MS was demonstrated by analyzing a yeast polar lipid extract where C[double bond, length as m-dash]C bond locations were revealed for 35 glycerophospholipids (GPs).

Non-destructive testing of full-length bonded rock bolts based on HHT signal analysis

Science.gov (United States)

Shi, Z. M.; Liu, L.; Peng, M.; Liu, C. C.; Tao, F. J.; Liu, C. S.

2018-04-01

Full-length bonded rock bolts are commonly used in mining, tunneling and slope engineering because of their simple design and resistance to corrosion. However, the length of a rock bolt and grouting quality do not often meet the required design standards in practice because of the concealment and complexity of bolt construction. Non-destructive testing is preferred when testing a rock bolt's quality because of the convenience, low cost and wide detection range. In this paper, a signal analysis method for the non-destructive sound wave testing of full-length bonded rock bolts is presented, which is based on the Hilbert-Huang transform (HHT). First, we introduce the HHT analysis method to calculate the bolt length and identify defect locations based on sound wave reflection test signals, which includes decomposing the test signal via empirical mode decomposition (EMD), selecting the intrinsic mode functions (IMF) using the Pearson Correlation Index (PCI) and calculating the instantaneous phase and frequency via the Hilbert transform (HT). Second, six model tests are conducted using different grouting defects and bolt protruding lengths to verify the effectiveness of the HHT analysis method. Lastly, the influence of the bolt protruding length on the test signal, identification of multiple reflections from defects, bolt end and protruding end, and mode mixing from EMD are discussed. The HHT analysis method can identify the bolt length and grouting defect locations from signals that contain noise at multiple reflected interfaces. The reflection from the long protruding end creates an irregular test signal with many frequency peaks on the spectrum. The reflections from defects barely change the original signal because they are low energy, which cannot be adequately resolved using existing methods. The HHT analysis method can identify reflections from the long protruding end of the bolt and multiple reflections from grouting defects based on mutations in the instantaneous

Molecularly Tuning the Radicaloid N-H···O═C Hydrogen Bond.

Science.gov (United States)

Lu, Norman; Chung, Wei-Cheng; Ley, Rebecca M; Lin, Kwan-Yu; Francisco, Joseph S; Negishi, Ei-Ichi

2016-03-03

Substituent effects on the open shell N-H···O═C hydrogen-bond has never been reported. This study examines how 12 functional groups composed of electron donating groups (EDG), halogen atoms and electron withdrawing groups (EWG) affect the N-H···O═C hydrogen-bond properties in a six-membered cyclic model system of O═C(Y)-CH═C(X)N-H. It is found that group effects on this open shell H-bonding system are significant and have predictive trends when X = H and Y is varied. When Y is an EDG, the N-H···O═C hydrogen-bond is strengthened; and when Y is an EWG, the bond is weakened; whereas the variation in electronic properties of X group do not exhibit a significant impact upon the hydrogen bond strength. The structural impact of the stronger N-H···O═C hydrogen-bond are (1) shorter H and O distance, r(H···O) and (2) a longer N-H bond length, r(NH). The stronger N-H···O═C hydrogen-bond also acts to pull the H and O in toward one another which has an effect on the bond angles. Our findings show that there is a linear relationship between hydrogen-bond angle and N-H···O═C hydrogen-bond energy in this unusual H-bonding system. In addition, there is a linear correlation of the r(H···O) and the hydrogen bond energy. A short r(H···O) distance corresponds to a large hydrogen bond energy when Y is varied. The observed trends and findings have been validated using three different methods (UB3LYP, M06-2X, and UMP2) with two different basis sets.

Physical mechanisms of copper-copper wafer bonding

International Nuclear Information System (INIS)

Rebhan, B.; Hingerl, K.

2015-01-01

The study of the physical mechanisms driving Cu-Cu wafer bonding allowed for reducing the bonding temperatures below 200 °C. Metal thermo-compression Cu-Cu wafer bonding results obtained at such low temperatures are very encouraging and suggest that the process is possible even at room temperature if some boundary conditions are fulfilled. Sputtered (PVD) and electroplated Cu thin layers were investigated, and the analysis of both metallization techniques demonstrated the importance of decreasing Cu surface roughness. For an equal surface roughness, the bonding temperature of PVD Cu wafers could be even further reduced due to the favorable microstructure. Their smaller grain size enhances the length of the grain boundaries (observed on the surface prior bonding), acting as efficient mass transfer channels across the interface, and hence the grains are able to grow over the initial bonding interface. Due to the higher concentration of random high-angle grain boundaries, this effect is intensified. The model presented is explaining the microstructural changes based on atomic migration, taking into account that the reduction of the grain boundary area is the major driving force to reduce the Gibbs free energy, and predicts the subsequent microstructure evolution (grain growth) during thermal annealing

Determination of Hydrogen Bond Structure in Water versus Aprotic Environments To Test the Relationship Between Length and Stability.

Science.gov (United States)

Sigala, Paul A; Ruben, Eliza A; Liu, Corey W; Piccoli, Paula M B; Hohenstein, Edward G; Martínez, Todd J; Schultz, Arthur J; Herschlag, Daniel

2015-05-06

Hydrogen bonds profoundly influence the architecture and activity of biological macromolecules. Deep appreciation of hydrogen bond contributions to biomolecular function thus requires a detailed understanding of hydrogen bond structure and energetics and the relationship between these properties. Hydrogen bond formation energies (ΔGf) are enormously more favorable in aprotic solvents than in water, and two classes of contributing factors have been proposed to explain this energetic difference, focusing respectively on the isolated and hydrogen-bonded species: (I) water stabilizes the dissociated donor and acceptor groups much better than aprotic solvents, thereby reducing the driving force for hydrogen bond formation; and (II) water lengthens hydrogen bonds compared to aprotic environments, thereby decreasing the potential energy within the hydrogen bond. Each model has been proposed to provide a dominant contribution to ΔGf, but incisive tests that distinguish the importance of these contributions are lacking. Here we directly test the structural basis of model II. Neutron crystallography, NMR spectroscopy, and quantum mechanical calculations demonstrate that O-H···O hydrogen bonds in crystals, chloroform, acetone, and water have nearly identical lengths and very similar potential energy surfaces despite ΔGf differences >8 kcal/mol across these solvents. These results rule out a substantial contribution from solvent-dependent differences in hydrogen bond structure and potential energy after association (model II) and thus support the conclusion that differences in hydrogen bond ΔGf are predominantly determined by solvent interactions with the dissociated groups (model I). These findings advance our understanding of universal hydrogen-bonding interactions and have important implications for biology and engineering.

Bond-Slip Relationship for CFRP Sheets Externally Bonded to Concrete under Cyclic Loading.

Science.gov (United States)

Li, Ke; Cao, Shuangyin; Yang, Yue; Zhu, Juntao

2018-02-26

The objective of this paper was to explore the bond-slip relationship between carbon fiber-reinforced polymer (CFRP) sheets and concrete under cyclic loading through experimental and analytical approaches. Modified beam tests were performed in order to gain insight into the bond-slip relationship under static and cyclic loading. The test variables are the CFRP-to-concrete width ratio, and the bond length of the CFRP sheets. An analysis of the test results in this paper and existing test results indicated that the slope of the ascending segment of the bond-slip curve decreased with an increase in the number of load cycles, but the slip corresponding to the maximum shear stress was almost invariable as the number of load cycles increased. In addition, the rate of reduction in the slope of the ascending range of the bond-slip curve during cyclic loading decreased as the concrete strength increased, and increased as the load level or CFRP-to-concrete width ratio enhanced. However, these were not affected by variations in bond length if the residual bond length was longer than the effective bond length. A bilinear bond-slip model for CFRP sheets that are externally bonded to concrete under cyclic loading, which considered the effects of the cyclic load level, concrete strength, and CFRP-to-concrete ratio, was developed based on the existing static bond-slip model. The accuracy of this proposed model was verified by a comparison between this proposed model and test results.

Effect of Bonding Pressure and Bonding Time on the Tensile Properties of Cu-Foam / Cu-Plate Diffusion Bonded Joint

International Nuclear Information System (INIS)

Kim, Sang-Ho; Heo, Hoe-Jun; Kang, Chung-Yun; Yoon, Tae-Jin

2016-01-01

Open cell Cu foam, which has been widely utilized in various industries because of its high thermal conductivity, lightweight and large surface area, was successfully joined with Cu plate by diffusion bonding. To prevent excessive deformation of the Cu foam during bonding process, the bonding pressure should be lower than 500 kPa at 800 ℃ for 60 min and bonding pressure should be lowered with increasing holding time. The bonding strength was evaluated by tensile tests. The tensile load of joints increased with the bonding pressure and holding time. In the case of higher bonding pressure or time, the bonded length at the interface was usually longer than the cross-sectional length of the foam, so fracture occurred at the foam. For the same reason, base metal (foam) fracture mainly occurred at the node-plate junction rather than in the strut-plate junction because the bonded surface area of the node was relatively larger than that of the strut.

The structure of formate on TiO{sub 2}(110) by scanned-energy and scanned-angle photoelectron diffraction

Energy Technology Data Exchange (ETDEWEB)

Thevuthasan, S.; Kim, Y.J.; Herman, G.S. [Pacific Northwest National Laboratory, Richland, WA (United States)] [and others

1997-04-01

There is a considerable interest in understanding the interaction of small organic molecules with oxide surfaces. The chemistry of formate interactions with TiO{sub 2}(110) has been investigated by several groups, but there is little information on the structure of the adsorbate/surface complex. Recently the authors combined high-energy x-ray photoelectron diffraction (XPD) measurements at PNNL with low-energy scanned-angle and scanned-energy photoelectron diffraction measurements at the ALS to investigate the structure of the formate ion on TiO{sub 2}(110) in detail. The high-energy XPD results reveal that formate binds through the oxygens in a bidentate fashion to Ti cation rows along the [001] direction with an O-C-O bond angle of about 126{degrees}. Low-energy photoelectron diffraction data, which is briefly described below, was used to identify the specific bonding geometry, including the bond length between the Ti cation and the oxygen in the formate.

Effects of Inclined Treadmill Walking on Pelvic Anterior Tilt Angle, Hamstring Muscle Length, and Trunk Muscle Endurance of Seated Workers with Flat-back Syndrome.

Science.gov (United States)

Kim, Min-Hee; Yoo, Won-Gyu

2014-06-01

[Purpose] This study investigated the effects of inclined treadmill walking on pelvic anterior tilt angle, hamstring muscle length, and back muscle endurance of seated workers with flat-back syndrome. [Subjects] Eight seated workers with flat-back syndrome who complained of low-back pain in the L3-5 region participated in this study. [Methods] The subjects performed a walking exercise on a 30° inclined treadmill. We measured the pelvic anterior tilt angle, hamstring muscle length, and back muscle endurance before and after inclined treadmill walking. [Results] Anterior pelvic tilt angle and active knee extension angle significantly increased after inclined treadmill walking. Trunk extensor and flexor muscle endurance times were also significantly increased compared to the baseline. [Conclusion] Inclined treadmill walking may be an effective approach for the prevention or treatment of low-back pain in flat-back syndrome.

Effects of Inclined Treadmill Walking on Pelvic Anterior Tilt Angle, Hamstring Muscle Length, and Trunk Muscle Endurance of Seated Workers with Flat-back Syndrome

OpenAIRE

Kim, Min-hee; Yoo, Won-gyu

2014-01-01

[Purpose] This study investigated the effects of inclined treadmill walking on pelvic anterior tilt angle, hamstring muscle length, and back muscle endurance of seated workers with flat-back syndrome. [Subjects] Eight seated workers with flat-back syndrome who complained of low-back pain in the L3–5 region participated in this study. [Methods] The subjects performed a walking exercise on a 30° inclined treadmill. We measured the pelvic anterior tilt angle, hamstring muscle length, and back mu...

The accuracy of three-dimensional fused deposition modeling (FDM) compared with three-dimensional CT-Scans on the measurement of the mandibular ramus vertical length, gonion-menton length, and gonial angle

Science.gov (United States)

Savitri, I. T.; Badri, C.; Sulistyani, L. D.

2017-08-01

Presurgical treatment planning plays an important role in the reconstruction and correction of defects in the craniomaxillofacial region. The advance of solid freeform fabrication techniques has significantly improved the process of preparing a biomodel using computer-aided design and data from medical imaging. Many factors are implicated in the accuracy of the 3D model. To determine the accuracy of three-dimensional fused deposition modeling (FDM) models compared with three-dimensional CT scans in the measurement of the mandibular ramus vertical length, gonion-menton length, and gonial angle. Eight 3D models were produced from the CT scan data (DICOM file) of eight patients at the Department of Oral and Maxillofacial Surgery, Faculty of Dentistry, University of Indonesia, Cipto Mangunkusumo Hospital. Three measurements were done three times by two examiners. The measurements of the 3D CT scans were made using OsiriX software, while the measurements of the 3D models were made using a digital caliper and goniometry. The measurement results were then compared. There is no significant difference between the measurements of the mandibular ramus vertical length, gonion-menton length, and gonial angle using 3D CT scans and FDM 3D models. FDM 3D models are considered accurate and are acceptable for clinical applications in dental and craniomaxillofacial surgery.

Raman spectroscopy of supported chromium oxide catalysts : determination of chromium-oxygen bond distances and bond orders

NARCIS (Netherlands)

Weckhuysen, B.M.; Wachs, I.E.

1996-01-01

An empirical correlation is described for relating Raman stretching frequencies of chromium—oxygen (Cr—O) bonds to their bond lengths in chromium oxide reference compounds. An exponential fit of crystallographically determined Cr—O bond lengths to Cr—O Raman symmetric stretching frequencies

Evaluating the effect of dentin surface pretreatment on the static contact angle of a drop of a bonding agent: an in vitro study

Directory of Open Access Journals (Sweden)

Mehrdad Barekatain

2016-03-01

Full Text Available Introduction: The aim of this study was to investigate the effect of dentinal pretreatment on the static contact angle of a bonding agent as a measure of dentin surface wettability. Materials &Methods: Twenty mid-coronal dentin surfaces were prepared and randomly allocated to four groups (n=5 according to the priming solutions. All segments were etched with 35% phosphoric acid gel for 15 s, rinsed for 30 s and dried. Each group was rehydrated with 10 µL of distilled water, 0.2 % chlorhexidine, 70% ethanol and 5.25% Sodium Hypochlorite respectively and the excess solution was removed after 60 sec using an absorbent paper. Using a micro syringe, a droplet of the Adper Single Bond 2 was placed on each prepared surface. Then the profile and the static contact angle of the droplet were analyzed with a video-based optical contact angle measuring system. The statistical analysis was performed using One-way ANOVA and Dunnett’s t tests (p<0.05. Results: There was a statistically significant difference between the water and sodium hypochlorite groups which indicates the negative effect sodium hypochlorite may have on dentinal surface energy. (p=0.013. The differences between the water and ethanol groups (p=0.168 and between the water and chlorhexidine groups (p=0.665 were not significant. Conclusion: The use of 5.25% sodium hypochlorite as a priming solution in bonding procedure is not recommended. There is no improvement in dentinal surface wettability by using 70% ethanol or 0.2% chlorhexidine instead of water and the recommendation for use of any of the two should be based on other long-term or short-term effects they may have on the bonding procedure.

Models for mean bonding length, melting point and lattice thermal expansion of nanoparticle materials

International Nuclear Information System (INIS)

Omar, M.S.

2012-01-01

Graphical abstract: Three models are derived to explain the nanoparticles size dependence of mean bonding length, melting temperature and lattice thermal expansion applied on Sn, Si and Au. The following figures are shown as an example for Sn nanoparticles indicates hilly applicable models for nanoparticles radius larger than 3 nm. Highlights: ► A model for a size dependent mean bonding length is derived. ► The size dependent melting point of nanoparticles is modified. ► The bulk model for lattice thermal expansion is successfully used on nanoparticles. -- Abstract: A model, based on the ratio number of surface atoms to that of its internal, is derived to calculate the size dependence of lattice volume of nanoscaled materials. The model is applied to Si, Sn and Au nanoparticles. For Si, that the lattice volume is increases from 20 Å 3 for bulk to 57 Å 3 for a 2 nm size nanocrystals. A model, for calculating melting point of nanoscaled materials, is modified by considering the effect of lattice volume. A good approach of calculating size-dependent melting point begins from the bulk state down to about 2 nm diameter nanoparticle. Both values of lattice volume and melting point obtained for nanosized materials are used to calculate lattice thermal expansion by using a formula applicable for tetrahedral semiconductors. Results for Si, change from 3.7 × 10 −6 K −1 for a bulk crystal down to a minimum value of 0.1 × 10 −6 K −1 for a 6 nm diameter nanoparticle.

Models for mean bonding length, melting point and lattice thermal expansion of nanoparticle materials

Energy Technology Data Exchange (ETDEWEB)

Omar, M.S., E-mail: dr_m_s_omar@yahoo.com [Department of Physics, College of Science, University of Salahaddin-Erbil, Arbil, Kurdistan (Iraq)

2012-11-15

Graphical abstract: Three models are derived to explain the nanoparticles size dependence of mean bonding length, melting temperature and lattice thermal expansion applied on Sn, Si and Au. The following figures are shown as an example for Sn nanoparticles indicates hilly applicable models for nanoparticles radius larger than 3 nm. Highlights: ► A model for a size dependent mean bonding length is derived. ► The size dependent melting point of nanoparticles is modified. ► The bulk model for lattice thermal expansion is successfully used on nanoparticles. -- Abstract: A model, based on the ratio number of surface atoms to that of its internal, is derived to calculate the size dependence of lattice volume of nanoscaled materials. The model is applied to Si, Sn and Au nanoparticles. For Si, that the lattice volume is increases from 20 Å{sup 3} for bulk to 57 Å{sup 3} for a 2 nm size nanocrystals. A model, for calculating melting point of nanoscaled materials, is modified by considering the effect of lattice volume. A good approach of calculating size-dependent melting point begins from the bulk state down to about 2 nm diameter nanoparticle. Both values of lattice volume and melting point obtained for nanosized materials are used to calculate lattice thermal expansion by using a formula applicable for tetrahedral semiconductors. Results for Si, change from 3.7 × 10{sup −6} K{sup −1} for a bulk crystal down to a minimum value of 0.1 × 10{sup −6} K{sup −1} for a 6 nm diameter nanoparticle.

Performance of quantum Monte Carlo for calculating molecular bond lengths

Energy Technology Data Exchange (ETDEWEB)

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

2016-03-28

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

History-dependence of muscle slack length following contraction and stretch in the human vastus lateralis.

Science.gov (United States)

Stubbs, Peter W; Walsh, Lee D; D'Souza, Arkiev; Héroux, Martin E; Bolsterlee, Bart; Gandevia, Simon C; Herbert, Robert D

2018-06-01

In reduced muscle preparations, the slack length and passive stiffness of muscle fibres have been shown to be influenced by previous muscle contraction or stretch. In human muscles, such behaviours have been inferred from measures of muscle force, joint stiffness and reflex magnitudes and latencies. Using ultrasound imaging, we directly observed that isometric contraction of the vastus lateralis muscle at short lengths reduces the slack lengths of the muscle-tendon unit and muscle fascicles. The effect is apparent 60 s after the contraction. These observations imply that muscle contraction at short lengths causes the formation of bonds which reduce the effective length of structures that generate passive tension in muscles. In reduced muscle preparations, stretch and muscle contraction change the properties of relaxed muscle fibres. In humans, effects of stretch and contraction on properties of relaxed muscles have been inferred from measurements of time taken to develop force, joint stiffness and reflex latencies. The current study used ultrasound imaging to directly observe the effects of stretch and contraction on muscle-tendon slack length and fascicle slack length of the human vastus lateralis muscle in vivo. The muscle was conditioned by (a) strong isometric contractions at long muscle-tendon lengths, (b) strong isometric contractions at short muscle-tendon lengths, (c) weak isometric contractions at long muscle-tendon lengths and (d) slow stretches. One minute after conditioning, ultrasound images were acquired from the relaxed muscle as it was slowly lengthened through its physiological range. The ultrasound image sequences were used to identify muscle-tendon slack angles and fascicle slack lengths. Contraction at short muscle-tendon lengths caused a mean 13.5 degree (95% CI 11.8-15.0 degree) shift in the muscle-tendon slack angle towards shorter muscle-tendon lengths, and a mean 5 mm (95% CI 2-8 mm) reduction in fascicle slack length, compared to the

Combining Single-Molecule Optical Trapping and Small-Angle X-Ray Scattering Measurements to Compute the Persistence Length of a Protein ER/K alpha-Helix

DEFF Research Database (Denmark)

Sivaramakrishnan, S.; Sung, J.; Ali, M.

2009-01-01

as a force transducer, rigid spacer, or flexible linker in proteins. In this study, we quantity this flexibility in terms of persistence length, namely the length scale over which it is rigid. We use single-molecule optical trapping and small-angle x-ray scattering, combined with Monte Carlo simulations...

1 mil gold bond wire study.

Energy Technology Data Exchange (ETDEWEB)

Huff, Johnathon; McLean, Michael B.; Jenkins, Mark W.; Rutherford, Brian Milne

2013-05-01

In microcircuit fabrication, the diameter and length of a bond wire have been shown to both affect the current versus fusing time ratio of a bond wire as well as the gap length of the fused wire. This study investigated the impact of current level on the time-to-open and gap length of 1 mil by 60 mil gold bond wires. During the experiments, constant current was provided for a control set of bond wires for 250ms, 410ms and until the wire fused; non-destructively pull-tested wires for 250ms; and notched wires. The key findings were that as the current increases, the gap length increases and 73% of the bond wires will fuse at 1.8A, and 100% of the wires fuse at 1.9A within 60ms. Due to the limited scope of experiments and limited data analyzed, further investigation is encouraged to confirm these observations.

Inhibition of nuclear T3 binding by fatty acids: dependence on chain length, unsaturated bonds, cis-trans configuration and esterification

NARCIS (Netherlands)

Wiersinga, W. M.; Platvoet-ter Schiphorst, M.

1990-01-01

1. Fatty acids have the capacity for inhibition of nuclear T3 binding (INB). The present studies were undertaken to describe the INB-activity of fatty acids as a function of chain length, unsaturated bonds, cis-trans configuration, and esterification. 2. Isolated rat liver nuclei were incubated with

Small-angle scattering study of Aspergillus awamori glycoprotein glucoamylase

Energy Technology Data Exchange (ETDEWEB)

Schmidt, A. E., E-mail: schmidt@omrb.pnpi.spb.ru; Shvetsov, A. V. [National Research Center “Kurchatov Institute”, Konstantinov Petersburg Nuclear Physics Institute (Russian Federation); Kuklin, A. I. [Joint Institute for Nuclear Research (Russian Federation); Lebedev, D. V.; Surzhik, M. A.; Sergeev, V. R.; Isaev-Ivanov, V. V. [National Research Center “Kurchatov Institute”, Konstantinov Petersburg Nuclear Physics Institute (Russian Federation)

2016-01-15

Glucoamylase from fungus Aspergillus awamori is glycoside hydrolase that catalyzes the hydrolysis of α-1,4- and α-1,6-glucosidic bonds in glucose polymers and oligomers. This glycoprotein consists of a catalytic domain and a starch-binding domain connected by an O-glycosylated polypeptide chain. The conformation of the linker, the relative arrangement of the domains, and the structure of the full-length enzyme are unknown. The structure of the recombinant glucoamylase GA1 was studied by molecular modelling and small-angle neutron scattering (SANS) methods. The experimental SANS data provide evidence that glucoamylase exists as a monomer in solution and contains a glycoside component, which makes a substantial contribution to the scattering. The model of full-length glucoamylase, which was calculated without taking into account the effect of glycosylation, is consistent with the experimental data and has a radius of gyration of 33.4 ± 0.6 Å.

Small-angle scattering study of Aspergillus awamori glycoprotein glucoamylase

International Nuclear Information System (INIS)

Schmidt, A. E.; Shvetsov, A. V.; Kuklin, A. I.; Lebedev, D. V.; Surzhik, M. A.; Sergeev, V. R.; Isaev-Ivanov, V. V.

2016-01-01

Glucoamylase from fungus Aspergillus awamori is glycoside hydrolase that catalyzes the hydrolysis of α-1,4- and α-1,6-glucosidic bonds in glucose polymers and oligomers. This glycoprotein consists of a catalytic domain and a starch-binding domain connected by an O-glycosylated polypeptide chain. The conformation of the linker, the relative arrangement of the domains, and the structure of the full-length enzyme are unknown. The structure of the recombinant glucoamylase GA1 was studied by molecular modelling and small-angle neutron scattering (SANS) methods. The experimental SANS data provide evidence that glucoamylase exists as a monomer in solution and contains a glycoside component, which makes a substantial contribution to the scattering. The model of full-length glucoamylase, which was calculated without taking into account the effect of glycosylation, is consistent with the experimental data and has a radius of gyration of 33.4 ± 0.6 Å

Small-angle scattering study of Aspergillus awamori glycoprotein glucoamylase

Science.gov (United States)

Schmidt, A. E.; Shvetsov, A. V.; Kuklin, A. I.; Lebedev, D. V.; Surzhik, M. A.; Sergeev, V. R.; Isaev-Ivanov, V. V.

2016-01-01

Glucoamylase from fungus Aspergillus awamori is glycoside hydrolase that catalyzes the hydrolysis of α-1,4- and α-1,6-glucosidic bonds in glucose polymers and oligomers. This glycoprotein consists of a catalytic domain and a starch-binding domain connected by an O-glycosylated polypeptide chain. The conformation of the linker, the relative arrangement of the domains, and the structure of the full-length enzyme are unknown. The structure of the recombinant glucoamylase GA1 was studied by molecular modelling and small-angle neutron scattering (SANS) methods. The experimental SANS data provide evidence that glucoamylase exists as a monomer in solution and contains a glycoside component, which makes a substantial contribution to the scattering. The model of full-length glucoamylase, which was calculated without taking into account the effect of glycosylation, is consistent with the experimental data and has a radius of gyration of 33.4 ± 0.6 Å.

Do the angle and length of the eustachian tube influence the development of chronic otitis media?

Science.gov (United States)

Dinç, Aykut Erdem; Damar, Murat; Uğur, Mehmet Birol; Öz, Ibrahim Ilker; Eliçora, Sultan Şevik; Bişkin, Sultan; Tutar, Hakan

2015-09-01

To compare the eustachian tube (ET) angle (ETa) and length (ETl) of ears with and without chronic otitis media (COM), and to determine the relationship between ET anatomy and the development of COM. A retrospective case-control study. The study group comprised 125 patients (age range, 8-79 years; 64 males and 61 females) with 124 normal ears and 126 diseased ears, including ears with chronic suppurative otitis media (CSOM) with central perforation, intratympanic tympanosclerosis (ITTS), cholesteatoma, and a tympanic membrane with retraction pockets (TMRP). ET angle and length were measured using computed tomography employing the multiplanar reconstruction technique. The ETa was significantly more horizontal in diseased versus normal ears of all study groups (P = .030), and there was no group difference in ETl (P = .160). ETl was shorter in CSOM versus ITTS ears and normal ears (P = .007 and P = .003, respectively) and in cholesteatoma versus TMRP ears (P = .014). In the unilateral COM group, there were no significant differences in the ETa or ETl of diseased versus contralateral normal ears (P = .155 and P = .710, respectively). The ETa was significantly more horizontal in childhood-onset diseased versus normal ears (P = .027), and there was no group difference in ETl (P = .732). The ETa (P = .002) and ETl (P < .001) were significantly greater in males than females. A more horizontal ETa and shorter ETl could be contributory (though not significantly) etiological factors in the development of COM. 3b. © 2015 The American Laryngological, Rhinological and Otological Society, Inc.

Determination by vibrational spectra of the strength and the bond length of atoms U and O in uranyl complexes

International Nuclear Information System (INIS)

Rodriguez S, A.; Martinez Q, E.

1996-01-01

The vibrational spectra of different uranyl compounds were studied. The wave number was related to the harmonic oscillator model and to the mathematical expression of Badger as modified by Jones, to determine the strength and the bond length of atoms U and O in UO 2 2+ . A mathematical simplification develop by us is proposed and its results compared with values obtained by other methods. (Author)

Crystal structure, vibrational spectra and DFT studies of hydrogen bonded 1,2,4-triazolium hydrogenselenate

Science.gov (United States)

Arjunan, V.; Thirunarayanan, S.; Marchewka, M. K.; Mohan, S.

2017-10-01

The new hydrogen bonded molecular complex 1,2,4-triazolium hydrogenselenate (THS) is prepared by the reaction of 1H-1,2,4-triazole and selenic acid. This complex is stabilised by N-H⋯O and C-H⋯O hydrogen bonding and electrostatic attractive forces between 1H and 1,2,4-triazolium cations and hydrogen selenate anions. The XRD studies revealed that intermolecular proton transfer occur from selenic acid to 1H-1,2,4-triazole molecule, results in the formation of 1,2,4-triazolium hydrogenselenate which contains 1,2,4-triazolium cations and hydrogenselenate anions. The molecular structure of THS crystal has also been optimised by using Density Functional Theory (DFT) using B3LYP/cc-pVTZ and B3LYP/6-311++G** methods in order to find the whole characteristics of the molecular complex. The theoretical structural parameters such as bond length, bond angle and dihedral angle determined by DFT methods are well agreed with the XRD parameters. The atomic charges and thermodynamic properties are also calculated and analysed. The energies of frontier molecular orbitals HOMO, LUMO, HOMO-1, LUMO+1 and LUMO-HUMO energy gap are calculated to understand the kinetic stability and chemical reactivity of the molecular complex. The natural bond orbital analysis (NBO) has been performed in order to study the intramolecular bonding interactions and delocalisation of electrons. These intra molecular charge transfer may induce biological activities such as antimicrobials, antiinflammatory, antifungal etc. The complete vibrational assignments of THS have been performed by using FT-IR and FT-Raman spectra.

σ-Bond Electron Delocalization in Oligosilanes as Function of Substitution Pattern, Chain Length, and Spatial Orientation

Directory of Open Access Journals (Sweden)

Johann Hlina

2016-08-01

Full Text Available Polysilanes are known to exhibit the interesting property of σ-bond electron delocalization. By employing optical spectroscopy (UV-vis, it is possible to judge the degree of delocalization and also differentiate parts of the molecules which are conjugated or not. The current study compares oligosilanes of similar chain length but different substitution pattern. The size of the substituents determines the spatial orientation of the main chain and also controls the conformational flexibility. The chemical nature of the substituents affects the orbital energies of the molecules and thus the positions of the absorption bands.

Bond behavior between CFRP sheet and concrete. Part 2. Improvement of bond strength by out-of plane confinement; CFRP sheet to concrete no fuchaku kyodo (2). Mengai kosoku ni yoru fuchaku tairyoku no kaizen

Energy Technology Data Exchange (ETDEWEB)

Sato, Y.; Kimura, K.; Kobatake, Y. [Obayashigumi Research Inst., Tokyo (Japan)

1998-07-30

Behavior of phase at the bond interface between CFRP sheet and concrete is modeled basing on the result of anchoring experiment, and specimens are subjected to finite element analysis to investigate necessary confining stress and anchoring length. Improvement of bonding strength is confirmed by providing lateral sheet for anchoring on the sheet bonded on concrete. The out-of-plane stress acted on the sheet and the out-of-plane displacement during confinement in the experiment are estimated as average 0.5MPa and 0.16mm, respectively. Providing appropriate angle to a two-node joint and setting proper stress/deformation relation of springs crossing each other, the behavior of the phase at the bond interface subjected to out-of-plane confinement is modeled. The maximum bond stress is improved from 4.56MPa to 5.10MPa, and the area where the bond stress becomes larger than 4.56MPa increases from 25mm to 30mm. To anchor the sheet employed in this experiment, larger than 30mm out-of-plane confining stress of 0.5MPa must be provided in the direction of fiber. 16 refs., 17 figs., (plus 1 appended fig.), 3 tabs.

Spatial structure determination of (√3 x √3)R30 degrees and (1.5 x 1.5)R18 degrees CO on Cu(111) using angle-resolved photoemission extended fine structure

International Nuclear Information System (INIS)

Moler, E.J.; Kellar, S.A.; Huff, W.R.A.

1997-01-01

The authors report a study of the spatial structure of (√3 x √3)R30 degrees (low coverage) and (1.5 x 1.5)R18 degrees (intermediate coverage) CO adsorbed on Cu(111), using the Angle-Resolved Photoemission Extended Fine Structure (ARPEFS) technique at beamline 9.3.2 at the Advanced Light Source. The CO molecule adsorbs on an atop site for both adsorption phases. Full multiple-scattering spherical-wave (MSSW) calculations were used to extract the C-Cu. bond length and the first Cu-Cu layer spacing for each adsorption phase. The authors find that the C-Cu bond length remains unchanged with increasing coverage, but the 1st Cu-Cu layer spacing contracts at the intermediate coverage. They calculate the bending mode force constant in the (1.5 x 1.5)R18 degrees phase to be K δ = 2.2 (1) x 10 -12 dyne-cm/rad from their experimentally determined bond lengths combined with previously published infra-red absorption frequencies

Semi-empirical calculations on the structure of the uronium ion

NARCIS (Netherlands)

Harkema, Sybolt

1972-01-01

Semi-empirical calculations (CNDO/2) on the structure of the uronium ion are presented. Assuming a planar ion with fixed bond lengths, the bond angles involving the heavy atoms can be calculated with fair accuracy. Changes in bond length and angles, which occur upon protonation of the urea molecule,

Achieving ultrafine grained and homogeneous AA1050/ZnO nanocomposite with well-developed high angle grain boundaries through accumulative press bonding

Energy Technology Data Exchange (ETDEWEB)

Amirkhanlou, Sajjad, E-mail: s.amirkhanlou@aut.ac.ir [Young Researchers and Elite Club, Najafabad Branch, Islamic Azad University, Najafabad (Iran, Islamic Republic of); Ketabchi, Mostafa; Parvin, Nader; Askarian, Masoomeh [Department of Mining and Metallurgical Engineering, Amirkabir University of Technology, Tehran (Iran, Islamic Republic of); Carreño, Fernando [Department of Physical Metallurgy, CENIM-CSIC, Av. Gregorio del Amo 8, 28040 Madrid (Spain)

2015-03-11

Aluminum matrix nanocomposites with 2 vol% ZnO nanoparticles were produced using accumulative press bonding (APB) as a very effective and novel severe plastic deformation process. Microstructural evaluation and mechanical properties of specimens were characterized by field-emission scanning electron microscopy (FE-SEM), scanning transmission electron microscopy (STEM), electron backscatter diffraction (EBSD) and tensile test. Microstructure of AA1050/ZnO nanocomposite showed a uniform distribution of ZnO nanoparticles throughout the aluminum matrix. STEM and EBSD observations revealed that ultrafine-grained Al/ZnO nanocomposite with the average grain size of <500 nm and well-developed high angle grain boundaries (80% high angle boundaries and 37° average misorientation angle) was successfully obtained by performing 14 cycles of the APB process. When the number of APB cycles increased the tensile strength of Al/ZnO nanocomposite improved and reached 228 MPa after 14 cycles, which was 2.6 and 1.3 times greater than the obtained values for annealed (raw material, 88 MPa) and monolithic aluminum (180 MPa), respectively.

Origin of the X-Hal (Hal ) Cl, Br) Bond-Length Change in the Halogen-Bonded Complexes

Czech Academy of Sciences Publication Activity Database

Wang, Weizhou; Hobza, Pavel

2008-01-01

Roč. 112, č. 17 (2008), s. 4114-4119 ISSN 1089-5639 R&D Projects: GA MŠk LC512; GA AV ČR IAA400550510 Institutional research plan: CEZ:AV0Z40550506 Keywords : hal ogen bonded complexes * MP2(full)/6-311++G(d,p) method * natural bond orbital analysis Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.871, year: 2008

Adsorption site and structure determination of c(2x2) N{sub 2}/Ni(100) using angle-resolved photoemission extended fine structure

Energy Technology Data Exchange (ETDEWEB)

Moler, E.J.; Kellar, S.A.; Huff, W.R.A. [Lawrence Berkeley National Lab., CA (United States)] [and others

1997-04-01

The authors have determined the atomic spatial structure of c(2x2) N2Ni(100) with Angle-Resolved Photoemission Extended Fine Structure (ARPEFS) from the nitrogen 1s core level using monochromatized x-rays from beamline 6.1 at SSRL and beamline 9.3.2 at the ALS. The chemically shifted N 1s peak intensities were summed together to obtain ARPEFS curves for both nitrogen atoms in the molecule. They used a new, highly-optimized program based on the Rehr-Albers scattering matrix formalism to find the adsorption site and to quantitatively determine the bond-lengths. The nitrogen molecule stands upright at an atop site, with a N-Ni bond length of 2.25(1) {angstrom}, a N-N bond length of 1.10(7) {angstrom}, and a first layer Ni-Ni spacing of 1.76(4) {angstrom}. The shake-up peak shows an identical ARPEFS diffraction pattern, confirming its intrinsic nature and supporting a previous use of this feature to decompose the peak into contributions from the chemically inequivalent nitrogen atoms. Comparison to a previously published theoretical treatment of N-N-Ni and experimental structures of analogous adsorbate systems demonstrates the importance of adsorbate-adsorbate interactions in weakly chemisorbed systems.

Thumb rule of visual angle: a new confirmation.

Science.gov (United States)

Groot, C; Ortega, F; Beltran, F S

1994-02-01

The classical thumb rule of visual angle was reexamined. Hence, the visual angle was measured as a function of a thumb's width and the distance between eye and thumb. The measurement of a thumb's width when held at arm's length was taken on 67 second-year students of psychology. The visual angle was about 2 degrees as R. P. O'Shea confirmed in 1991. Also, we confirmed a linear relationship between the size of a thumb's width at arm's length and the visual angle.

A study on the contact angles of a water droplet on smooth and rough solid surfaces

International Nuclear Information System (INIS)

Park, Ju Young; Ha, Man Yeong; Choi, Ho Jin; Hong, Seung Do; Yoon, Hyun Sik

2011-01-01

We investigated the wetting characteristics such as contact angle, wetting radius and topography of water droplets on smooth and random solid surfaces. Molecular dynamic simulation is employed to analyze the wetting behavior of water droplets on smooth and rough surfaces by considering different potential energy models of bond, angle, Lennard-Jones and Coulomb to calculate the interacting forces between water molecules. The Lennard-Jones potential energy model is adopted as an interaction model between water molecules and solid surface atoms. The randomly rough surface is generated by changing the standard deviation of roughness height from 1 A to 3 A with the fixed autocorrelation length. The size of water droplet considered is in the range from 2,000 to 5,000 molecules. The contact angles increase generally with increasing number of water molecules. For a hydrophobic surface whose characteristic energy is 0.1 kcal/mol, the contact angles depend rarely on the standard deviation of the roughness height. However, when the surface energy is 0.5 and 1.0 kcal/mol, the contact angles depend on both the roughness height of surfaces and droplet size

Utilisation of an eta(3)-allyl hydride complex, formed by UV irradiation, as a controlled source of 16-electron (eta(5)-C(5)Me(5))Rh(CH(2)[double bond, length as m-dash]CHMe).

Science.gov (United States)

Sexton, Catherine J; López-Serrano, Joaquín; Lledós, Agustí; Duckett, Simon B

2008-10-21

Low temperature UV irradiation of solutions of (eta(5)-C(5)Me(5))Rh(CH(2)[double bond, length as m-dash]CHMe)(2) yields (eta(5)-C(5)Me(5))Rh(eta(3)-CH(2)CHCH(2))(H), which provides controlled access to the 16-electron fragment (eta(5)-C(5)Me(5))Rh(CH(2)[double bond, length as m-dash]CHMe).

Spatial structure determination of ({radical}3 x {radical}3)R30{degrees} and (1.5 x 1.5)R18{degrees}CO on Cu(111) using angle-resolved photoemission extended fine structure

Energy Technology Data Exchange (ETDEWEB)

Moler, E.J.; Kellar, S.A.; Huff, W.R.A. [Lawrence Berkeley National Lab., CA (United States)] [and others

1997-04-01

The authors report a study of the spatial structure of ({radical}3 x {radical}3)R30{degrees} (low coverage) and (1.5 x 1.5)R18{degrees} (intermediate coverage) CO adsorbed on Cu(111), using the Angle-Resolved Photoemission Extended Fine Structure (ARPEFS) technique at beamline 9.3.2 at the Advanced Light Source. The CO molecule adsorbs on an atop site for both adsorption phases. Full multiple-scattering spherical-wave (MSSW) calculations were used to extract the C-Cu. bond length and the first Cu-Cu layer spacing for each adsorption phase. The authors find that the C-Cu bond length remains unchanged with increasing coverage, but the 1st Cu-Cu layer spacing contracts at the intermediate coverage. They calculate the bending mode force constant in the (1.5 x 1.5)R18{degrees} phase to be K{sub {delta}} = 2.2 (1) x 10{sup {minus}12} dyne-cm/rad from their experimentally determined bond lengths combined with previously published infra-red absorption frequencies.

Quantum mechanics models of the methanol dimer: OH⋯O hydrogen bonds of β-d-glucose moieties from crystallographic data.

Science.gov (United States)

Cintrón, Michael Santiago; Johnson, Glenn P; French, Alfred D

2017-04-18

The interaction of two methanol molecules, simplified models of carbohydrates and cellulose, was examined using a variety of quantum mechanics (QM) levels of theory. Energy plots for hydrogen bonding distance (H⋯O) and angle (OH⋯O) were constructed. All but two experimental structures were located in stabilized areas on the vacuum phase energy plots. Each of the 399 models was analyzed with Bader's atoms-in-molecules (AIM) theory, which showed a widespread ability by the dimer models to form OH⋯O hydrogen bonds that have bond paths and Bond Critical Points. Continuum solvation calculations suggest that a portion of the energy-stabilized structures could occur in the presence of water. A survey of the Cambridge Structural Database (CSD) for all donor-acceptor interactions in β-D-glucose moieties examined the similarities and differences among the hydroxyl groups and acetal oxygen atoms that participate in hydrogen bonds. Comparable behavior was observed for the O2H, O3H, O4H, and O6H hydroxyls, acting either as acceptors or donors. Ring O atoms showed distinct hydrogen bonding behavior that favored mid-length hydrogen bonds. Published by Elsevier Ltd.

Incorporation of Hydrogen Bond Angle Dependency into the Generalized Solvation Free Energy Density Model.

Science.gov (United States)

Ma, Songling; Hwang, Sungbo; Lee, Sehan; Acree, William E; No, Kyoung Tai

2018-04-23

To describe the physically realistic solvation free energy surface of a molecule in a solvent, a generalized version of the solvation free energy density (G-SFED) calculation method has been developed. In the G-SFED model, the contribution from the hydrogen bond (HB) between a solute and a solvent to the solvation free energy was calculated as the product of the acidity of the donor and the basicity of the acceptor of an HB pair. The acidity and basicity parameters of a solute were derived using the summation of acidities and basicities of the respective acidic and basic functional groups of the solute, and that of the solvent was experimentally determined. Although the contribution of HBs to the solvation free energy could be evenly distributed to grid points on the surface of a molecule, the G-SFED model was still inadequate to describe the angle dependency of the HB of a solute with a polarizable continuum solvent. To overcome this shortcoming of the G-SFED model, the contribution of HBs was formulated using the geometric parameters of the grid points described in the HB coordinate system of the solute. We propose an HB angle dependency incorporated into the G-SFED model, i.e., the G-SFED-HB model, where the angular-dependent acidity and basicity densities are defined and parametrized with experimental data. The G-SFED-HB model was then applied to calculate the solvation free energies of organic molecules in water, various alcohols and ethers, and the log P values of diverse organic molecules, including peptides and a protein. Both the G-SFED model and the G-SFED-HB model reproduced the experimental solvation free energies with similar accuracy, whereas the distributions of the SFED on the molecular surface calculated by the G-SFED and G-SFED-HB models were quite different, especially for molecules having HB donors or acceptors. Since the angle dependency of HBs was included in the G-SFED-HB model, the SFED distribution of the G-SFED-HB model is well described

Bond length and electric current oscillation of long linear carbon chains: Density functional theory, MpB model, and quantum spin transport studies

International Nuclear Information System (INIS)

Oeiras, R. Y.; Silva, E. Z. da

2014-01-01

Carbon linear atomic chains attached to graphene have experimentally been produced. Motivated by these results, we study the nature of the carbon bonds in these nanowires and how it affects their electrical properties. In the present study we investigate chains with different numbers of atoms and we observe that nanowires with odd number of atoms present a distinct behavior than the ones with even numbers. Using graphene nanoribbons as leads, we identify differences in the quantum transport of the chains with the consequence that even and odd numbered chains have low and high electrical conduction, respectively. We also noted a dependence of current with the wire size. We study this unexpected behavior using a combination of first principles calculations and simple models based on chemical bond theory. From our studies, the electrons of carbon nanowires present a quasi-free electron behavior and this explains qualitatively the high electrical conduction and the bond lengths with unexpected values for the case of odd nanowires. Our study also allows the understanding of the electric conduction dependence with the number of atoms and their parity in the chain. In the case of odd number chains a proposed π-bond (MpB) model describes unsaturated carbons that introduce a mobile π-bond that changes dramatically the structure and transport properties of these wires. Our results indicate that the nature of bonds plays the main role in the oscillation of quantum electrical conduction for chains with even and odd number of atoms and also that nanowires bonded to graphene nanoribbons behave as a quasi-free electron system, suggesting that this behavior is general and it could also remain if the chains are bonded to other materials

What is a hydrogen bond?

Indian Academy of Sciences (India)

First page Back Continue Last page Overview Graphics. What is a hydrogen bond? Precise definition of a hydrogen bond is still elusive!1. Several criteria are listed usually for X-H•••Y, X and Y initially thought to be F, O and N only1. Structural: The X-Y bond length is less than the sum of their van der Waals radii. X-H•••Y is ...

Effect of intermolecular hydrogen bonding, vibrational analysis and molecular structure of 4-chlorobenzothioamide

Science.gov (United States)

Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih

2013-09-01

In the present work, the experimental and theoretical vibrational spectra of 4-chlorobenzothioamide were investigated. The FT-IR (400-4000 cm-1) and μ-Raman spectra (100-4000 cm-1) of 4-chlorobenzothioamide in the solid phase were recorded. The geometric parameters (bond lengths and bond angles), vibrational frequencies, Infrared and Raman intensities of the title molecule in the ground state were calculated using ab initio Hartree-Fock and density functional theory (B3LYP) methods with the 6-311++G(d,p) basis set for the first time. The optimized geometric parameters and the theoretical vibrational frequencies were found to be in good agreement with the corresponding experimental data and with the results found in the literature. The vibrational frequencies were assigned based on the potential energy distribution using the VEDA 4 program. The dimeric form of 4-chlorobenzothioamide was also simulated to evaluate the effect of intermolecular hydrogen bonding on the vibrational frequencies. It was observed that the Nsbnd H stretching modes shifted to lower frequencies, while the in-plane and out-of-plane bending modes shifted to higher frequencies due to the intermolecular Nsbnd H⋯S hydrogen bond. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and diagrams were presented.

Safe-by-Design CuO Nanoparticles via Fe-Doping, Cu-O Bond Length Variation, and Biological Assessment in Cells and Zebrafish Embryos.

Science.gov (United States)

Naatz, Hendrik; Lin, Sijie; Li, Ruibin; Jiang, Wen; Ji, Zhaoxia; Chang, Chong Hyun; Köser, Jan; Thöming, Jorg; Xia, Tian; Nel, Andre E; Mädler, Lutz; Pokhrel, Suman

2017-01-24

The safe implementation of nanotechnology requires nanomaterial hazard assessment in accordance with the material physicochemical properties that trigger the injury response at the nano/bio interface. Since CuO nanoparticles (NPs) are widely used industrially and their dissolution properties play a major role in hazard potential, we hypothesized that tighter bonding of Cu to Fe by particle doping could constitute a safer-by-design approach through decreased dissolution. Accordingly, we designed a combinatorial library in which CuO was doped with 1-10% Fe in a flame spray pyrolysis reactor. The morphology and structural properties were determined by XRD, BET, Raman spectroscopy, HRTEM, EFTEM, and EELS, which demonstrated a significant reduction in the apical Cu-O bond length while simultaneously increasing the planar bond length (Jahn-Teller distortion). Hazard screening was performed in tissue culture cell lines and zebrafish embryos to discern the change in the hazardous effects of doped vs nondoped particles. This demonstrated that with increased levels of doping there was a progressive decrease in cytotoxicity in BEAS-2B and THP-1 cells, as well as an incremental decrease in the rate of hatching interference in zebrafish embryos. The dissolution profiles were determined and the surface reactions taking place in Holtfreter's solution were validated using cyclic voltammetry measurements to demonstrate that the Cu + /Cu 2+ and Fe 2+ /Fe 3+ redox species play a major role in the dissolution process of pure and Fe-doped CuO. Altogether, a safe-by-design strategy was implemented for the toxic CuO particles via Fe doping and has been demonstrated for their safe use in the environment.

Application of Berlin's theorem to bond-length changes in isolated molecules and red- and blue-shifting H-bonded clusters

Czech Academy of Sciences Publication Activity Database

Wang, Weizhou; Hobza, Pavel

2008-01-01

Roč. 73, 6/7 (2008), s. 862-872 ISSN 0010-0765 R&D Projects: GA MŠk LC512; GA AV ČR IAA400550510 Institutional research plan: CEZ:AV0Z40550506 Keywords : Berlin's theorem * H-bonding * Blue -shifting H-bonding Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.784, year: 2008

Neuromuscular adaptations associated with knee joint angle-specific force change.

Science.gov (United States)

Noorkõiv, Marika; Nosaka, Kazunori; Blazevich, Anthony J

2014-08-01

Neuromuscular adaptations to joint angle-specific force increases after isometric training have not yet been fully elucidated. This study examined angle-specific neuromuscular adaptations in response to isometric knee extension training at short (SL, joint angle 38.1° ± 3.7°) versus long (LL, 87.5° ± 6.0°) muscle lengths. Sixteen men trained three times a week for 6 wk either at SL (n = 8) or LL (n = 8). Voluntary maximal isometric knee extensor (MVC) force, doublet twitch force, EMG amplitudes (EMG/Mmax), and voluntary activation during MVC force (VA%) were measured at eight knee joint angles (30°-100°) at weeks 0, 3, and 6. Muscle volume and cross-sectional area (CSA) were measured from magnetic resonance imaging scans, and fascicle length (Lf) was assessed using ultrasonography before and after training. Clear joint angle specificity of force increase was seen in SL but not in LL. The 13.4% ± 9.7% (P = 0.01) force increase around the training angle in SL was related to changes in vastus lateralis and vastus medialis EMG/Mmax around the training angle (r = 0.84-0.88, P < 0.05), without changes in the doublet twitch force-angle relation or muscle size. In LL, muscle volume and CSA increased and the changes in CSA at specific muscle regions were correlated with changes in MVC force. A 5.4% ± 4.9% (P = 0.001) increase in Lf found in both groups was not associated with angle-specific force changes. There were no angle-specific changes in VA%. The EMG/Mmax, although not VA%, results suggest that neural adaptations underpinned training-related changes at short quadriceps lengths, but hypertrophic changes predominated after training at long lengths. The findings of this study should contribute to the development of more effective and evidence-based rehabilitation and strength training protocols.

Gas phase detection of the NH-P hydrogen bond and importance of secondary interactions

DEFF Research Database (Denmark)

Møller, Kristian Holten; Hansen, Anne Schou; Kjærgaard, Henrik Grum

2015-01-01

bond compared to secondary interactions. We find that B3LYP favors the hydrogen bond and M06-2X favors the secondary interactions leading to under- and overestimation, respectively, of the hydrogen bond angle relative to a DF-LCCSD(T)-F12a calculated angle. The remaining functionals tested, B3LYP-D3, B......3LYP-D3BJ, CAM-B3LYP, and ωB97X-D, as well as MP2, show comparable contributions from the hydrogen bond and the secondary interactions and are close to DF-LCCSD(T)-F12a results....

Investigation of field corrosion performance and bond/development length of galvanized reinforcing steel.

Science.gov (United States)

2014-12-01

In reinforced concrete systems, ensuring that a good bond between the concrete and the embedded reinforcing steel is critical to : long-term structural performance. Without good bond between the two, the system simply cannot behave as intended. The b...

Crystal structure and hydrogen bonding in N-(1-deoxy-β-d-fructopyranos-1-yl-2-aminoisobutyric acid

Directory of Open Access Journals (Sweden)

Valeri V. Mossine

2018-01-01

Full Text Available The title compound, alternatively called d-fructose-2-aminoisobutyric acid (FruAib, C10H19NO7, (I, crystallizes exclusively in the β-pyranose form, with two conformationally non-equivalent molecules [(IA and (IB] in the asymmetric unit. In solution, FruAib establishes an equilibrium, with 75.6% of the population consisting of β-pyranose, 10.4% β-furanose, 10.1% α-furanose, 3.0% α-pyranose and <0.7% the acyclic forms. The carbohydrate ring in (I has the normal 2C5 chair conformation and the amino acid portion is in the zwitterion form. Bond lengths and valence angles compare well with the average values from related pyranose structures. All carboxyl, hydroxy and ammonium groups are involved in hydrogen bonding and form a three-dimensional network of infinite chains that are connected through homodromic rings and short chains. Intramolecular hydrogen bonds bridge the amino acid and sugar portions in both molecules. A comparative Hirshfeld surfaces analysis of FruAib and four other sugar–amino acids suggests an increasing role of intramolecular heteroatom interactions in crystal structures with an increasing proportion of C—H bonds.

X-ray-absorption fine structure determination of pressure-induced bond-angle changes in ReO3

International Nuclear Information System (INIS)

Houser, B.; Ingalls, R.

2000-01-01

We report here on a Marquardt-type method to fit the x-ray absorption fine structure (XAFS) of ReO 3 . We find that, when the ambient-pressure structure of ReO 3 is used as a starting point, the pressure dependence of the angle of the Re-O-Re bond in ReO 3 is fairly straightforwardly and robustly determined using FEFF curved-wave, multiple-scattering programs and is accurate to about ±1.5 degree sign or better. We present an argument that XAFS and scattering experiments fundamentally differ in what they measure in the case of nearly linear atomic bridges. Focussed multiple-scattering paths involving the Re-O-Re bridge make a contribution to the XAFS spectrum that is sensitive to the rms deviation of oxygen from the [100]-type directions. Fits to simulated spectra back up our contention that for XAFS experiments the effective position of the oxygen atom is its rms displacement whether the average displacement is zero or not. (c) 2000 The American Physical Society

The Hydrogen Bonded Structures of Two 5-Bromobarbituric Acids and Analysis of Unequal C5–X and C5–X′ Bond Lengths (X = X′ = F, Cl, Br or Me in 5,5-Disubstituted Barbituric Acids

Directory of Open Access Journals (Sweden)

Thomas Gelbrich

2016-04-01

Full Text Available The crystal structure of the methanol hemisolvate of 5,5-dibromobarbituric acid (1MH displays an H-bonded layer structure which is based on N–H∙∙∙O=C, N–H∙∙∙O(MeOH and (MeOHO–H∙∙∙O interactions. The barbiturate molecules form an H-bonded substructure which has the fes topology. 5,5′-Methanediylbis(5-bromobarbituric acid 2, obtained from a solution of 5,5-dibromobarbituric acid in nitromethane, displays a N–H···O=C bonded framework of the sxd type. The conformation of the pyridmidine ring and the lengths of the ring substituent bonds C5–X and C5–X′ in crystal forms of 5,5-dibromobarbituric acid and three closely related analogues (X = X′ = Br, Cl, F, Me have been investigated. In each case, a conformation close to a C5-endo envelope is correlated with a significant lengthening of the axial C5–X′ in comparison to the equatorial C5–X bond. Isolated molecule geometry optimizations at different levels of theory confirm that the C5-endo envelope is the global conformational energy minimum of 5,5-dihalogenbarbituric acids. The relative lengthening of the axial bond is therefore interpreted as an inherent feature of the preferred envelope conformation of the pyrimidine ring, which minimizes repulsive interactions between the axial substituent and pyrimidine ring atoms.

Effect of intermolecular hydrogen bonding, vibrational analysis and molecular structure of a biomolecule: 5-Hydroxymethyluracil

Science.gov (United States)

Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih

2014-06-01

In the present work, the experimental and theoretical vibrational spectra of 5-hydroxymethyluracil were investigated. The FT-IR (4000-400 cm-1) spectrum of the molecule in the solid phase was recorded. The geometric parameters (bond lengths and bond angles), vibrational frequencies, Infrared intensities of the title molecule in the ground state were calculated using density functional B3LYP and M06-2X methods with the 6-311++G(d,p) basis set for the first time. The optimized geometric parameters and theoretical vibrational frequencies were found to be in good agreement with the corresponding experimental data, and with the results found in the literature. The vibrational frequencies were assigned based on the potential energy distribution using the VEDA 4 program. The dimeric form of 5-hydroxymethyluracil molecule was also simulated to evaluate the effect of intermolecular hydrogen bonding on its vibrational frequencies. It was observed that the Nsbnd H stretching modes shifted to lower frequencies, while its in-plane and out-of-plane bending modes shifted to higher frequencies due to the intermolecular Nsbnd H⋯O hydrogen bond. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and diagrams were presented.

A Study of Radiation Incidence Angle in Anteroposterior Cervical Vertebra Examination

International Nuclear Information System (INIS)

Jeung, Seung Woon; Lim, Cheong Hwan; Jung, Hong Ryang; Joo, Yeong Cheol; Park, Mi Ja; Han, Beon Hee

2012-01-01

In anteroposterior projection for cervical vertebra, it is general that the incidence angle of X-ray is 15 degrees to 20 degrees to head in order to prevent overlap of mandible and occipital bone and to observe array of cervical interbody and shapes of joints. However, the angle is appropriate for foreigners that was determined by foreign literature review long ago, and there have been few researches of incidence angle for Koreans' body type. The purpose of in this study are to identify the incidence angle appropriate for Koreans and to present methodology. In order to measure the incidence angle, 1,044 patients who visited S Hospital located in Seosan were selected and measured of average length of cervical vertebra, OID, axis angle, and FID. The incidence angle was calculated from the applied formula by measuring average values per age groups and sex (see Formula 1 and 2). The average length of cervical vertebra was 6cm: the length was increased from teenagers to twenties but was decreased since thirties. The difference between males and females was around 1cm (p<.01). The OID was almost the same regardless of age groups and sex. As for axis angle, the slope was increased in teenagers and twenties, but was decreased since thirties. The difference between males and females was around 2 degrees (p<.01). The FID measurements were almost the same regardless of age groups and sex, and when the incidence angle was measured from these values, the teenagers were 15.9 degrees, the twenties were 16.9 degrees, the thirties were 16.6 degrees, the forties were 16.2 degrees, the fifties were 15.9 degrees, and the sixties were 14.5 degrees, indicating that the angle was increased from teenagers to the twenties but decreased since the thirties. While the angles of males and females were measured to be the same in the teenagers, the angle was different between males and females by 2 degrees. When the incidence angle statistically analyzed with measurement of average length of

A Study of Radiation Incidence Angle in Anteroposterior Cervical Vertebra Examination

Energy Technology Data Exchange (ETDEWEB)

Jeung, Seung Woon; Lim, Cheong Hwan; Jung, Hong Ryang; Joo, Yeong Cheol; Park, Mi Ja [Dept. of Radiological Science, Hanseo University, Seosan (Korea, Republic of); Han, Beon Hee [Dept. of Radiological Science, Seonam University, Namwon (Korea, Republic of)

2012-06-15

In anteroposterior projection for cervical vertebra, it is general that the incidence angle of X-ray is 15 degrees to 20 degrees to head in order to prevent overlap of mandible and occipital bone and to observe array of cervical interbody and shapes of joints. However, the angle is appropriate for foreigners that was determined by foreign literature review long ago, and there have been few researches of incidence angle for Koreans' body type. The purpose of in this study are to identify the incidence angle appropriate for Koreans and to present methodology. In order to measure the incidence angle, 1,044 patients who visited S Hospital located in Seosan were selected and measured of average length of cervical vertebra, OID, axis angle, and FID. The incidence angle was calculated from the applied formula by measuring average values per age groups and sex (see Formula 1 and 2). The average length of cervical vertebra was 6cm: the length was increased from teenagers to twenties but was decreased since thirties. The difference between males and females was around 1cm (p<.01). The OID was almost the same regardless of age groups and sex. As for axis angle, the slope was increased in teenagers and twenties, but was decreased since thirties. The difference between males and females was around 2 degrees (p<.01). The FID measurements were almost the same regardless of age groups and sex, and when the incidence angle was measured from these values, the teenagers were 15.9 degrees, the twenties were 16.9 degrees, the thirties were 16.6 degrees, the forties were 16.2 degrees, the fifties were 15.9 degrees, and the sixties were 14.5 degrees, indicating that the angle was increased from teenagers to the twenties but decreased since the thirties. While the angles of males and females were measured to be the same in the teenagers, the angle was different between males and females by 2 degrees. When the incidence angle statistically analyzed with measurement of average length

Aggregation of bovine serum albumin upon cleavage of its disulfide bonds, studied by the time-resolved small-angle X-ray scattering technique with synchrotron radiation

Energy Technology Data Exchange (ETDEWEB)

Ueki, Tatzuo; Inoko, Yoji; Hiragi, Yuzuru; Kataoka, Mikio; Amemiya, Yoshiyuki; Izumi, Yoshinobu; Tagawa, Hiroyuki; Muroga, Yoshio

1985-11-01

A rapid mixing system of the stopped-flow type, used with small-angle X-ray scattering equipment using synchrotron radiation, is described. The process of aggregation of bovine serum albumin was traced with a time interval of 50s, initiated upon cleavage of its disulfide bonds by reduction with dithiothreitol. The results indicate that a 218-fold molar excess of dithiothreitol over the number of moles of disulfide bonds in bovine serum albumin is sufficient to initiate the reaction immediately after mixing, which reaches equilibrium in about 15 min. On the other hand, half this amount is not sufficient to initiate the reaction, so that the reaction is delayed by about 150s. Such a single-shot time-resolved experiment showed that experiments with a time interval of 100 ms are possible with repeated multi-shot runs. 26 refs.; 8 figs.

Aggregation of bovine serum albumin upon cleavage of its disulfide bonds, studied by the time-resolved small-angle X-ray scattering technique with synchrotron radiation

International Nuclear Information System (INIS)

Ueki, Tatzuo; Inoko, Yoji; Izumi, Yoshinobu; Tagawa, Hiroyuki; Muroga, Yoshio

1985-01-01

A rapid mixing system of the stopped-flow type, used with small-angle X-ray scattering equipment using synchrotron radiation, is described. The process of aggregation of bovine serum albumin was traced with a time interval of 50 s, initiated upon cleavage of its disulfide bonds by reduction with dithiothreitol. The results indicate that a 218-fold molar excess of dithiothreitol over the number of moles of disulfide bonds in bovine serum albumin is sufficient to initiate the reaction immediately after mixing, which reaches equilibrium in about 15 min. On the other hand, half this amount is not sufficient to initiate the reaction, so that the reaction is delayed by about 150 s. Such a single-shot time-resolved experiment showed that experiments with a time interval of 100 ms are possible with repeated multi-shot runs. (Auth.)

Short Carboxylic Acid–Carboxylate Hydrogen Bonds Can Have Fully Localized Protons

Energy Technology Data Exchange (ETDEWEB)

Lin, Jiusheng; Pozharski, Edwin; Wilson, Mark A.

2017-01-17

Short hydrogen bonds (H-bonds) have been proposed to play key functional roles in several proteins. The location of the proton in short H-bonds is of central importance, as proton delocalization is a defining feature of low-barrier hydrogen bonds (LBHBs). Experimentally determining proton location in H-bonds is challenging. Here, bond length analysis of atomic (1.15–0.98 Å) resolution X-ray crystal structures of the human protein DJ-1 and its bacterial homologue, YajL, was used to determine the protonation states of H-bonded carboxylic acids. DJ-1 contains a buried, dimer-spanning 2.49 Å H-bond between Glu15 and Asp24 that satisfies standard donor–acceptor distance criteria for a LBHB. Bond length analysis indicates that the proton is localized on Asp24, excluding a LBHB at this location. However, similar analysis of the Escherichia coli homologue YajL shows both residues may be protonated at the H-bonded oxygen atoms, potentially consistent with a LBHB. A Protein Data Bank-wide screen identifies candidate carboxylic acid H-bonds in approximately 14% of proteins, which are typically short [O–O> = 2.542(2) Å]. Chemically similar H-bonds between hydroxylated residues (Ser/Thr/Tyr) and carboxylates show a trend of lengthening O–O distance with increasing H-bond donor pK_a. This trend suggests that conventional electronic effects provide an adequate explanation for short, charge-assisted carboxylic acid–carboxylate H-bonds in proteins, without the need to invoke LBHBs in general. This study demonstrates that bond length analysis of atomic resolution X-ray crystal structures provides a useful experimental test of certain candidate LBHBs.

A Protein Data Bank survey reveals shortening of intermolecular hydrogen bonds in ligand-protein complexes when a halogenated ligand is an H-bond donor.

Science.gov (United States)

Poznański, Jarosław; Poznańska, Anna; Shugar, David

2014-01-01

Halogen bonding in ligand-protein complexes is currently widely exploited, e.g. in drug design or supramolecular chemistry. But little attention has been directed to other effects that may result from replacement of a hydrogen by a strongly electronegative halogen. Analysis of almost 30000 hydrogen bonds between protein and ligand demonstrates that the length of a hydrogen bond depends on the type of donor-acceptor pair. Interestingly, lengths of hydrogen bonds between a protein and a halogenated ligand are visibly shorter than those estimated for the same family of proteins in complexes with non-halogenated ligands. Taking into account the effect of halogenation on hydrogen bonding is thus important when evaluating structural and/or energetic parameters of ligand-protein complexes. All these observations are consistent with the concept that halogenation increases the acidity of the proximal amino/imino/hydroxyl groups and thus makes them better, i.e. stronger, H-bond donors.

Influence of knee flexion angle and transverse drill angle on creation of femoral tunnels in double-bundle anterior cruciate ligament reconstruction using the transportal technique: Three-dimensional computed tomography simulation analysis.

Science.gov (United States)

Choi, Chong Hyuk; Kim, Sung-Jae; Chun, Yong-Min; Kim, Sung-Hwan; Lee, Su-Keon; Eom, Nam-Kyu; Jung, Min

2018-01-01

The purpose of this study was to find appropriate flexion angle and transverse drill angle for optimal femoral tunnels of anteromedial (AM) bundle and posterolateral (PL) bundle in double-bundle ACL reconstruction using transportal technique. Thirty three-dimensional knee models were reconstructed. Knee flexion angles were altered from 100° to 130° at intervals of 10°. Maximum transverse drill angle (MTA), MTA minus 10° and 20° were set up. Twelve different tunnels were determined by four flexion angles and three transverse drill angles for each bundle. Tunnel length, wall breakage, inter-tunnel communication and graft-bending angle were assessed. Mean tunnel length of AM bundle was >30mm at 120° and 130° of flexion in all transverse drill angles. Mean tunnel length of PL bundle was >30mm during every condition. There were ≥1 cases of wall breakage except at 120° and 130° of flexion with MTA for AM bundle. There was no case of wall breakage for PL bundle. Considering inter-tunnel gap of >2mm without communication and obtuse graft-bending angle, 120° of flexion and MTA could be recommended as optimal condition for femoral tunnels of AM and PL bundles. Flexion angle and transverse drill angle had combined effect on femoral tunnel in double-bundle ACL reconstruction using transportal technique. Achieving flexion angle of 120° and transverse drill angle close to the medial femoral condyle could be recommended as optimal condition for femoral tunnels of AM and PL bundles to avoid insufficient tunnel length, wall breakage, inter-tunnel communication and acute graft-bending angle. Copyright © 2017 Elsevier B.V. All rights reserved.

Nonperfect synchronization of bond-forming and bond-rupturing processes in the reaction H + H2 → H2 + H

International Nuclear Information System (INIS)

Chandra, A.K.; Rao, V.S.

1996-01-01

The simplest prototypical hydrogen transfer reaction, i.e., H + H 2 → H 2 + H, is studied by the quantum-mechanical ab initio methods. Results reveal that during this reaction free valence which almost equals the square of the spin density develops on the migrating hydrogen atom. Bond orders are calculated using Mayer's formalism. Both the variations of bond orders and bond lengths along the reaction path are examined. This analysis reveals that the bond formation and bond cleavage processes in this reaction are not perfectly synchronous. The bond clevage process is slightly more advanced on the reaction path. 38 refs., 6 figs., 2 tabs

Research on the Bond Anchorage Properties of Alkali-Activated Slag Cementitious Material

Science.gov (United States)

Zhu, J.; Zheng, W. Z.; Leng, Y. F.; Qin, C. Z.; Xu, Z. Z.

2017-12-01

By bond-anchorage property tests at 20°C ∼500°C, the distribution of shear stress between carbon fiber sheets and concrete at all levels of loading and anchorage lengths were measured, which means the bond lengths during CFRP sheets are pulled off at the same time when the concrete is torn and stripped were gotten. The failure modes were obtained. In addition, the failure loads were measured, and the calculated formulas of anchorage lengths were identified by fitting at high temperature. It can be seen that the anchorage lengths of carbon fiber sheets increase with increasing temperature at 20°C ∼100°C, the anchorage lengths of carbon fiber sheets decrease with increasing temperature at 100°C ∼500°C. Tests prove that AASCM has favorable high-temperature resistant and bond anchorage properties.

Pramana – Journal of Physics | Indian Academy of Sciences

Indian Academy of Sciences (India)

The theoretical parameters of the transparent conducting metal oxides were calculated using DFT/B3LYP/LANL2DZ method. The optimised bond parameters such as bond lengths, bond angles and dihedral angles were calculated using the same theory. The non-linear optical property of the title compound was calculated ...

Pullout Performances of Grouted Rockbolt Systems with Bond Defects

Science.gov (United States)

Xu, Chang; Li, Zihan; Wang, Shanyong; Wang, Shuren; Fu, Lei; Tang, Chunan

2018-03-01

This paper presents a numerical study on the pullout behaviour of fully grouted rockbolts with bond defects. The cohesive zone model (CZM) is adopted to model the bond-slip behaviour between the rockbolt and grout material. Tensile tests were also conducted to validate the numerical model. The results indicate that the defect length can obviously influence the load and stress distributions along the rockbolt as well as the load-displacement response of the grouted system. Moreover, a plateau in the stress distribution forms due to the bond defect. The linear limit and peak load of the load-displacement response decrease as the defect length increases. A bond defect located closer to the loaded end leads to a longer nonlinear stage in the load-displacement response. However, the peak loads measured from the specimens made with various defect locations are almost approximately the same. The peak load for a specimen with the defects equally spaced along the bolt is higher than that for a specimen with defects concentrated in a certain zone, even with the same total defect length. Therefore, the dispersed pattern of bond defects would be much safer than the concentrated pattern. For the specimen with dispersed defects, the peak load increases with an increase in the defect spacing, even if the total defect length is the same. The peak load for a grouted rockbolt system with defects increases with an increases in the bolt diameter. This work leads to a better understanding of the load transfer mechanism for grouted rockbolt systems with bond defects, and paves the way towards developing a general evaluation method for damaged rockbolt grouted systems.

2-Benzylsulfanyl-N-(1,3-dimethylimidazolidin-2-ylideneaniline

Directory of Open Access Journals (Sweden)

Ulrich Flörke

2013-04-01

Full Text Available The molecular structure of the title compound, C18H21N3S, shows a twisted conformation with a dihedral angle of 67.45 (4° between the aromatic ring planes and an N—C—C—S torsion angle of −5.01 (13°. The imidazolidine ring and the aniline moiety make a dihedral angle of 56.03 (4° and the asscociated C—N—C angle is 125.71 (10°. The guanidine-like C=N double bond is clearly localized, with a bond length of 1.2879 (14 Å. The C—S—C angle is 102.12 (5° and the S—C(aromatic and S—C bond lengths are 1.7643 (11 and 1.8159 (12 Å.

Quasi regular polygons and their duals with Coxeter symmetries Dn represented by complex numbers

International Nuclear Information System (INIS)

Koca, M; Koca, N O

2011-01-01

This paper deals with tiling of the plane by quasi regular polygons and their duals. The problem is motivated from the fact that the graphene, infinite number of carbon molecules forming a honeycomb lattice, may have states with two bond lengths and equal bond angles or one bond length and different bond angles. We prove that the Euclidean plane can be tiled with two tiles consisting of quasi regular hexagons with two different lengths (isogonal hexagons) and regular hexagons. The dual lattice is constructed with the isotoxal hexagons (equal edges but two different interior angles) and regular hexagons. We also give similar tilings of the plane with the quasi regular polygons along with the regular polygons possessing the Coxeter symmetries D n , n=2,3,4,5. The group elements as well as the vertices of the polygons are represented by the complex numbers.

A Protein Data Bank survey reveals shortening of intermolecular hydrogen bonds in ligand-protein complexes when a halogenated ligand is an H-bond donor.

Directory of Open Access Journals (Sweden)

Jarosław Poznański

Full Text Available Halogen bonding in ligand-protein complexes is currently widely exploited, e.g. in drug design or supramolecular chemistry. But little attention has been directed to other effects that may result from replacement of a hydrogen by a strongly electronegative halogen. Analysis of almost 30000 hydrogen bonds between protein and ligand demonstrates that the length of a hydrogen bond depends on the type of donor-acceptor pair. Interestingly, lengths of hydrogen bonds between a protein and a halogenated ligand are visibly shorter than those estimated for the same family of proteins in complexes with non-halogenated ligands. Taking into account the effect of halogenation on hydrogen bonding is thus important when evaluating structural and/or energetic parameters of ligand-protein complexes. All these observations are consistent with the concept that halogenation increases the acidity of the proximal amino/imino/hydroxyl groups and thus makes them better, i.e. stronger, H-bond donors.

Coherent Smith-Purcell radiation as a diagnostic for sub-picosecond electron bunch length

International Nuclear Information System (INIS)

Nguyen, D.C.

1996-01-01

We suggest a novel technique of measuring sub-picosecond electron bunch length base on coherent Smith-Purcell radiation (SPR) emitted when electrons pass close to the surface of a metal grating. With electron bunch lengths comparable to the grating period, we predict that coherent SPR will be emitted at large angles with respect to direction of beam propagation. As the bunch length shortens, the coherent SPR will be enhanced over the incoherent component that is normally observed at small angles. Furthermore, the angular distribution of the coherent SPR will be shifted toward smaller angles as the bunch length becomes much smaller than the grating period. By measuring the angular distribution of the coherent SPR, one can determine the bunch length of sub-picosecond electron pulses. This new technique is easy to implement and appears capable of measuring femtosecond electron bunch lengths

Influences of Fascicle Length During Isometric Training on Improvement of Muscle Strength.

Science.gov (United States)

Tanaka, Hiroki; Ikezoe, Tome; Umehara, Jun; Nakamura, Masatoshi; Umegaki, Hiroki; Kobayashi, Takuya; Nishishita, Satoru; Fujita, Kosuke; Araki, Kojiro; Ichihashi, Noriaki

2016-11-01

Tanaka, H, Ikezoe, T, Umehara, J, Nakamura, M, Umegaki, H, Kobayashi, T, Nishishita, S, Fujita, K, Araki, K, and Ichihashi, N. Influences of fascicle length during isometric training on improvement of muscle strength. J Strength Cond Res 30(11): 3249-3255, 2016-This study investigated whether low-intensity isometric training would elicit a greater improvement in maximum voluntary contraction (MVC) at the same fascicle length, rather than the joint angle, adopted during training. Sixteen healthy women (21.8 ± 1.5 years) were randomly divided into an intervention group and a control group. Before (Pre) and after (Post) training, isometric plantarflexion MVCs were measured every 10° through the range of ankle joint position from 20° dorsiflexion to 30° plantarflexion (i.e., 6 ankle angles). Medial gastrocnemius fascicle length was also measured at each position, using B-mode ultrasound under 3 conditions of muscle activation: at rest, 30%MVC at respective angles, and MVC. Plantarflexion resistance training at an angle of 20° plantarflexion was performed 3 days a week for 4 weeks at 30%MVC using 3 sets of twenty 3-second isometric contractions. Maximum voluntary contraction in the intervention group increased at 0 and 10° plantarflexion (0°; Pre: 81.2 ± 26.5 N·m, Post: 105.0 ± 21.6 N·m, 10°; Pre: 63.0 ± 23.6 N·m, Post: 81.3 ± 20.3 N·m), which was not the angle used in training (20°). However, the fascicle length adopted in training at 20° plantarflexion and 30%MVC was similar to the value at 0 or 10° plantarflexion at MVC. Low-intensity isometric training at a shortened muscle length may be effective for improving MVC at a lengthened muscle length because of specificity of the fascicle length than the joint angle.

Identification of the formation of metal-vinylidene interfacial bonds of alkyne-capped platinum nanoparticles by isotopic labeling.

Science.gov (United States)

Hu, Peiguang; Chen, Limei; Deming, Christopher P; Bonny, Lewis W; Lee, Hsiau-Wei; Chen, Shaowei

2016-10-07

Stable platinum nanoparticles were prepared by the self-assembly of 1-dodecyne and dodec-1-deuteroyne onto bare platinum colloid surfaces. The nanoparticles exhibited consistent core size and optical properties. FTIR and NMR measurements confirmed the formation of Pt-vinylidene (Pt[double bond, length as m-dash]C[double bond, length as m-dash]CH-) interfacial linkages rather than Pt-acetylide (Pt-C[triple bond, length as m-dash]C-) and platinum-hydride (Pt-H) bonds.

Cement bond evaluation method in horizontal wells using segmented bond tool

Science.gov (United States)

Song, Ruolong; He, Li

2018-06-01

Most of the existing cement evaluation technologies suffer from tool eccentralization due to gravity in highly deviated wells and horizontal wells. This paper proposes a correction method to lessen the effects of tool eccentralization on evaluation results of cement bond using segmented bond tool, which has an omnidirectional sonic transmitter and eight segmented receivers evenly arranged around the tool 2 ft from the transmitter. Using 3-D finite difference parallel numerical simulation method, we investigate the logging responses of centred and eccentred segmented bond tool in a variety of bond conditions. From the numerical results, we find that the tool eccentricity and channel azimuth can be estimated from measured sector amplitude. The average of the sector amplitude when the tool is eccentred can be corrected to the one when the tool is centred. Then the corrected amplitude will be used to calculate the channel size. The proposed method is applied to both synthetic and field data. For synthetic data, it turns out that this method can estimate the tool eccentricity with small error and the bond map is improved after correction. For field data, the tool eccentricity has a good agreement with the measured well deviation angle. Though this method still suffers from the low accuracy of calculating channel azimuth, the credibility of corrected bond map is improved especially in horizontal wells. It gives us a choice to evaluate the bond condition for horizontal wells using existing logging tool. The numerical results in this paper can provide aids for understanding measurements of segmented tool in both vertical and horizontal wells.

A Study of Bond of Structural Timber and Carbon Fiber Reinforced Polymer Plate

Directory of Open Access Journals (Sweden)

Yongtaeg LEE

2015-11-01

Full Text Available The increase of well-being culture of problem related to environmental depletion of resource is not the growing interest in timber the natural material of construction markets. Also, the perception for historic preservation has been increased in respond to heightened interest. However, it is fairly difficult for architectural properties to maintain their durability because it was made by timber construction. Preventing traditional structure from damage and structural performance reduction is paramount in maintenance problem. A number of studies of reinforced method have been conducted in order to solve such a problem. In this paper, external bonded reinforcement and near-surface mounted was used as a way to reinforce timber structure’s durability. Bond strength for specimens with different bond length was investigated. As a result showed, maximum bond strength in bond length 300 mm from all method, was found to be not increased of bond strength over the certain bond length.DOI: http://dx.doi.org/10.5755/j01.ms.21.4.9702

How Is the Enamel Affected by Different Orthodontic Bonding Agents and Polishing Techniques?

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Farzin Heravi

2015-10-01

Full Text Available Objectives: The objective of this study was to assess the effect of new bonding techniques on enamel surface.Materials and Methods: Sixty upper central incisors were randomly divided into two equal groups. In the first group, metal brackets were bonded using Trans- bondXT and, in the second group, the same brackets were bonded with MaxcemElite. The shear bond strength (SBS of both agents to enamel was measured and the number and length of enamel cracks before bonding, after debonding and after polishing were compared. The number of visible cracks and the adhesive remnant index (ARI scores in each group were also measured.Results: There were significantly more enamel cracks in the Transbond XT group after debonding and polishing compared to the Maxcem Elite group. There was no significant difference in the length of enamel cracks between the two groups; but, in each group, a significant increase in the length of enamel cracks was noticeable after debonding. Polishing did not cause any statistically significant change in crack length. The SBS of Maxcem Elite was significantly lower than that of Transbond XT (95% confidence interval.Conclusion: Maxcem Elite offers clinically acceptable bond strength and can thus be used as a routine adhesive for orthodontic purposes since it is less likely todamage the enamel.

Behavior of Tilted Angle Shear Connectors

Science.gov (United States)

Khorramian, Koosha; Maleki, Shervin; Shariati, Mahdi; Ramli Sulong, N. H.

2015-01-01

According to recent researches, angle shear connectors are appropriate to transfer longitudinal shear forces across the steel-concrete interface. Angle steel profile has been used in different positions as L-shaped or C-shaped shear connectors. The application of angle shear connectors in tilted positions is of interest in this study. This study investigates the behaviour of tilted-shaped angle shear connectors under monotonic loading using experimental push out tests. Eight push-out specimens are tested to investigate the effects of different angle parameters on the ultimate load capacity of connectors. Two different tilted angles of 112.5 and 135 degrees between the angle leg and steel beam are considered. In addition, angle sizes and lengths are varied. Two different failure modes were observed consisting of concrete crushing-splitting and connector fracture. By increasing the size of connector, the maximum load increased for most cases. In general, the 135 degrees tilted angle shear connectors have a higher strength and stiffness than the 112.5 degrees type. PMID:26642193

Behavior of Tilted Angle Shear Connectors.

Directory of Open Access Journals (Sweden)

Koosha Khorramian

Full Text Available According to recent researches, angle shear connectors are appropriate to transfer longitudinal shear forces across the steel-concrete interface. Angle steel profile has been used in different positions as L-shaped or C-shaped shear connectors. The application of angle shear connectors in tilted positions is of interest in this study. This study investigates the behaviour of tilted-shaped angle shear connectors under monotonic loading using experimental push out tests. Eight push-out specimens are tested to investigate the effects of different angle parameters on the ultimate load capacity of connectors. Two different tilted angles of 112.5 and 135 degrees between the angle leg and steel beam are considered. In addition, angle sizes and lengths are varied. Two different failure modes were observed consisting of concrete crushing-splitting and connector fracture. By increasing the size of connector, the maximum load increased for most cases. In general, the 135 degrees tilted angle shear connectors have a higher strength and stiffness than the 112.5 degrees type.

How Is the Enamel Affected by Different Orthodontic Bonding Agents and Polishing Techniques?

Science.gov (United States)

Heravi, Farzin; Shafaee, Hooman; Abdollahi, Mojtaba; Rashed, Roozbeh

2015-03-01

The objective of this study was to assess the effect of new bonding techniques on enamel surface. Sixty upper central incisors were randomly divided into two equal groups. In the first group, metal brackets were bonded using TransbondXT and, in the second group, the same brackets were bonded with Maxcem Elite. The shear bond strength (SBS) of both agents to enamel was measured and the number and length of enamel cracks before bonding, after debonding and after polishing were compared. The number of visible cracks and the adhesive remnant index (ARI) scores in each group were also measured. There were significantly more enamel cracks in the Transbond XT group after debonding and polishing compared to the Maxcem Elite group. There was no significant difference in the length of enamel cracks between the two groups; but, in each group, a significant increase in the length of enamel cracks was noticeable after debonding. Polishing did not cause any statistically significant change in crack length. The SBS of Maxcem Elite was significantly lower than that of Transbond XT (95% confidence interval). Maxcem Elite offers clinically acceptable bond strength and can thus be used as a routine adhesive for orthodontic purposes since it is less likely to damage the enamel.

The neutron small-angle camera D11 at the high-flux reactor, Grenoble

International Nuclear Information System (INIS)

Ibel, K.

1976-01-01

The neutron small-angle scattering system at the high-flux reactor in Grenoble consists of three major parts: the supply of cold neutrons via bent neutron guides; the small-angle camera D11; and the data handling facilities. The camera D11 has an overall length of 80 m. The effective length of the camera is variable. The full length of the collimator before the fixed sample position can be reduced by movable neutron guides; the second flight path of 40 m full length contains detector sites in various positions. Thus a large range of momentum transfers can be used with the same relative resolution. Scattering angles between 5 x 10 -4 and 0.5 rad and neutron wavelengths from 0.2 to 2.0 nm are available. A large-area position-sensitive detector is used which allows simultaneous recording of intensities scattered at different angles; it is a multiwire proportional chamber. 3808 elements of 1 cm 2 are arranged in a two-dimensional matrix. (Auth.)

Gauche effect in 1,2-difluoroethane. Hyperconjugation, bent bonds, steric repulsion.

Science.gov (United States)

Goodman, Lionel; Gu, Hongbing; Pophristic, Vojislava

2005-02-17

Natural bond orbital deletion calculations show that whereas the gauche preference arises from vicinal hyperconjugative interaction between anti C-H bonds and C-F* antibonds, the cis C-H/C-F* interactions are substantial (approximately 25% of the anti interaction). The established significantly >60 degrees FCCF dihedral angle for the equilibrium conformer can then be rationalized in terms of the hyperconjugation model alone by taking into account both anti interactions that maximize near 60 degrees and the smaller cis interactions that maximize at a much larger dihedral angle. This explanation does not invoke repulsive forces to rationalize the 72 degrees equilibrium conformer angle. The relative minimum energy for the trans conformer is the consequence of a balance between decreasing hyperconjugative stabilization and decreasing steric destabilization as the FCCF torsional angle approaches 180 degrees . The torsional coordinate is predicted to be strongly contaminated by CCF bending, with the result that approximately half of the trans --> gauche stabilization energy stems from mode coupling.

Characterization of porous materials by small-angle scattering

Indian Academy of Sciences (India)

With the availability of ultra small-angle scattering instruments, one can investigate porous materials in the sub-micron length scale. Because of the increased accessible length scale vis-a-vis the multiple scattering effect, conventional data analysis procedures based on single scattering approximation quite often fail.

Molecule of the Month

Indian Academy of Sciences (India)

Atoms in a molecule generally prefer, particularly among the neighbouring ones, certain optimmn geometrical relationships. These are manifested in specific ranges of bond lengths, bond angles, torsion angles etc. As it always happens, chemists are interested in making molecules where these 'standard relationships' are ...

The resection angle in apical surgery

DEFF Research Database (Denmark)

von Arx, Thomas; Janner, Simone F M; Jensen, Simon S

2016-01-01

OBJECTIVES: The primary objective of the present radiographic study was to analyse the resection angle in apical surgery and its correlation with treatment outcome, type of treated tooth, surgical depth and level of root-end filling. MATERIALS AND METHODS: In the context of a prospective clinical...... study, cone beam computed tomography (CBCT) scans were taken before and 1 year after apical surgery to measure the angle of the resection plane relative to the longitudinal axis of the root. Further, the surgical depth (distance from the buccal cortex to the most lingual/palatal point of the resection...... or with the retrofilling length. CONCLUSIONS: Statistically significant differences were observed comparing resection angles of different tooth groups. However, the angle had no significant effect on treatment outcome. CLINICAL RELEVANCE: Contrary to common belief, the resection angle in maxillary anterior teeth...

The Valency Theory: The Human Bond From A New Psychoanalytic Perspective

OpenAIRE

Med Hafsi

2008-01-01

The present paper discusses some psychoanalytical conceptions concerning what links people to each other, or the human bond. Psychoanalysis, can be regarded as a science dealing basically with, although not directly, the human bond or link linking the person with his external and internal objects. The fact that this bond is in perpetualtransformation, and therefore can be apprehended from different angles has led to various psychoanalytical conceptions or theories which are more complementary...

Interaction between benzenedithiolate and gold: Classical force field for chemical bonding

Science.gov (United States)

Leng, Yongsheng; Krstić, Predrag S.; Wells, Jack C.; Cummings, Peter T.; Dean, David J.

2005-06-01

We have constructed a group of classical potentials based on ab initio density-functional theory (DFT) calculations to describe the chemical bonding between benzenedithiolate (BDT) molecule and gold atoms, including bond stretching, bond angle bending, and dihedral angle torsion involved at the interface between the molecule and gold clusters. Three DFT functionals, local-density approximation (LDA), PBE0, and X3LYP, have been implemented to calculate single point energies (SPE) for a large number of molecular configurations of BDT-1, 2 Au complexes. The three DFT methods yield similar bonding curves. The variations of atomic charges from Mulliken population analysis within the molecule/metal complex versus different molecular configurations have been investigated in detail. We found that, except for bonded atoms in BDT-1, 2 Au complexes, the Mulliken partial charges of other atoms in BDT are quite stable, which significantly reduces the uncertainty in partial charge selections in classical molecular simulations. Molecular-dynamics (MD) simulations are performed to investigate the structure of BDT self-assembled monolayer (SAM) and the adsorption geometry of S adatoms on Au (111) surface. We found that the bond-stretching potential is the most dominant part in chemical bonding. Whereas the local bonding geometry of BDT molecular configuration may depend on the DFT functional used, the global packing structure of BDT SAM is quite independent of DFT functional, even though the uncertainty of some force-field parameters for chemical bonding can be as large as ˜100%. This indicates that the intermolecular interactions play a dominant role in determining the BDT SAMs global packing structure.

A new hydrocarbon empirical potential in angle bending calculation for the molecular dynamics simulation

Energy Technology Data Exchange (ETDEWEB)

Ping, Tan Ai; Hoe, Yeak Su [Department of Mathematical Sciences, Faculty of Science, Universiti Teknologi Malaysia, 81310 UTM Skudai, Johor Bahru, Johor Darul Takzim (Malaysia)

2014-07-10

Typically, short range potential only depends on neighbouring atoms and its parameters function can be categorized into bond stretching, angle bending and bond rotation potential. In this paper, we present our work called Angle Bending (AB) potential, whereas AB potential is the extension of our previous work namely Bond Stretching (BS) potential. Basically, potential will tend to zero after truncated region, potential in specific region can be represented by different piecewise polynomial. We proposed the AB piecewise potential which is possible to solve a system involving three atoms. AB potential able to handle the potential of covalent bonds for three atoms as well as two atoms cases due to its degeneracy properties. Continuity for the piecewise polynomial has been enforced by coupling with penalty methods. There are still plenty of improvement spaces for this AB potential. The improvement for three atoms AB potential will be studied and further modified into torsional potential which are the ongoing current research.

Contact Angle and Adhesion Dynamics and Hysteresis on Molecularly Smooth Chemically Homogeneous Surfaces.

Science.gov (United States)

Chen, Szu-Ying; Kaufman, Yair; Schrader, Alex M; Seo, Dongjin; Lee, Dong Woog; Page, Steven H; Koenig, Peter H; Isaacs, Sandra; Gizaw, Yonas; Israelachvili, Jacob N

2017-09-26

Measuring truly equilibrium adhesion energies or contact angles to obtain the thermodynamic values is experimentally difficult because it requires loading/unloading or advancing/receding boundaries to be measured at rates that can be slower than 1 nm/s. We have measured advancing-receding contact angles and loading-unloading adhesion energies for various systems and geometries involving molecularly smooth and chemically homogeneous surfaces moving at different but steady velocities in both directions, ±V, focusing on the thermodynamic limit of ±V → 0. We have used the Bell Theory (1978) to derive expressions for the dynamic (velocity-dependent) adhesion energies and contact angles suitable for both (i) dynamic adhesion measurements using the classic Johnson-Kendall-Roberts (JKR, 1971) theory of "contact mechanics" and (ii) dynamic contact angle hysteresis measurements of both rolling droplets and syringe-controlled (sessile) droplets on various surfaces. We present our results for systems that exhibited both steady and varying velocities from V ≈ 10 mm/s to 1 nm/s, where in all cases but one, the advancing (V > 0) and receding (V contact angles converged toward the same theoretical (thermodynamic) values as V → 0. Our equations for the dynamic contact angles are similar to the classic equations of Blake & Haynes (1969) and fitted the experimental adhesion data equally well over the range of velocities studied, although with somewhat different fitting parameters for the characteristic molecular length/dimension or area and characteristic bond formation/rupture lifetime or velocity. Our theoretical and experimental methods and results unify previous kinetic theories of adhesion and contact angle hysteresis and offer new experimental methods for testing kinetic models in the thermodynamic, quasi-static, limit. Our analyses are limited to kinetic effects only, and we conclude that hydrodynamic, i.e., viscous, and inertial effects do not play a role at the

Effects of interface edge configuration on residual stress in the bonded structures for a divertor application

International Nuclear Information System (INIS)

Kitamura, K.; Nagata, K.; Shibui, M.; Tachikawa, N.; Araki, M.

1998-01-01

Residual stresses in the interface region, that developed at the cool down during the brazing, were evaluated for several bonded structures to assess the mechanical strength of the bonded interface, using thermoelasto-plastic stress analysis. Normal stress components of the residual stresses around the interface edge of graphite-copper (C-Cu) bonded structures were compared for three types of bonded features such as flat-type, monoblock-type and saddle-type. The saddle-type structure was found to be favorable for its relatively low residual stress, easy fabrication accuracy on bonded interface and armor replacement. Residual stresses around the interface edge in three armor materials/copper bonded structures for a divertor plate were also examined for the C-Cu, tungsten-copper (W-Cu) and molybdenum alloy-copper (TZM-Cu), varying the interface wedge angle from 45 to 135 . An optimal bonded configuration for the least value of residual stress was found to have a wedge angle of 45 for the C-Cu, and 135 for both the W-Cu and TZM-Cu bonded ones. (orig.)

Increasing FSW join strength by optimizing feed rate, rotating speed and pin angle

Science.gov (United States)

Darmadi, Djarot B.; Purnowidodo, Anindito; Siswanto, Eko

2017-10-01

Principally the join in Friction Stir Welding (FSW) is formed due to mechanical bonding. At least there are two factors determines the quality of this join, first is the temperature in the area around the interface and secondly the intense of mixing forces in nugget zone to create the mechanical bonding. The adequate temperature creates good flowability of the nugget zone and an intensive mixing force produces homogeneous strong bonding. Based on those two factors in this research the effects of feed rate, rotating speed and pin angle of the FSW process to the tensile strength of resulted join are studied. The true experimental method was used. Feed rate was varied at 24, 42, 55 and 74 mm/minutes and from the experimental results, it can be concluded that the higher feed rate decreases the tensile strength of weld join and it is believed due to the lower heat embedded in the material. Inversely, the higher rotating speed increases the join’s tensile strength as a result of higher heat embedded in base metal and higher mixing force in the nugget zone. The rotating speed were 1842, 2257 and 2904 RPMs. The pin angle determines the direction of mixing force. With variation of pin angle: 0°, 4°, 8° and 12° the higher pin angle generally increases the tensile strength because of more intensive mixing force. For 12° pin angle the lower tensile strength is found since the force tends to push out the nugget area from the joint gap.

Redshift or adduct stabilization -- a computational study of hydrogen bonding in adducts of protonated carboxylic acids

DEFF Research Database (Denmark)

Olesen, Solveig Gaarn; Hammerum, Steen

2009-01-01

It is generally expected that the hydrogen bond strength in a D-H-A adduct is predicted by the difference between the proton affinities of D and A, measured by the adduct stabilization, and demonstrated by the IR redshift of the D-H bond stretching vibrational frequency. These criteria do...... not always yield consistent predictions, as illustrated by the hydrogen bonds formed by the E and Z OH groups of protonated carboxylic acids. The delta-PA and the stabilization of a series of hydrogen bonded adducts indicate that the E OH group forms the stronger hydrogen bonds, whereas the bond length...... carboxylic acids are different. The OH bond length and IR redshift afford the better measure of hydrogen bond strength....

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

Science.gov (United States)

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

2015-01-01

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

Association of Bruch's membrane opening and optic disc morphology to axial length and visual field defects in eyes with primary open-angle glaucoma.

Science.gov (United States)

Nakanishi, Hideo; Suda, Kenji; Yoshikawa, Munemitsu; Akagi, Tadamichi; Kameda, Takanori; Ikeda, Hanako Ohashi; Yokota, Satoshi; Kurimoto, Yasuo; Tsujikawa, Akitaka

2018-03-01

To examine the morphology of Bruch's membrane opening (BMO), optic disc, and peripapillary atrophy (PPA) by scanning laser ophthalmoscopy (SLO) and spectral-domain optical coherence tomography (SD-OCT), and to determine their association with the axial length and visual field defects. This was a cross-sectional study of 94 eyes of 56 subjects; 77 eyes were diagnosed with primary open-angle glaucoma and 17 eyes as normal. The margins of the optic disc were determined in the SLO images, and that of the BMO in the SD-OCT images. The ovality and area of the BMO and the optic disc were measured. The beta and gamma-PPA areas were also measured. The association of each parameter with the axial length and the mean deviation (MD) of the visual field tests was determined by generalized estimating equations (GEEs). The optic disc ovality was associated with the axial length and the MD (β = -0.47, P = 7.6 × 10 -4 and β = 0.12, P = 0.040). The BMO ovality was not significantly associated with the axial length and the MD. The BMO area was associated with the axial length (β = 0.30, P = 0.029). A larger BMO area was associated with a thinner BMO-based neuroretinal rim width (BMO-MRW) after adjustments for the MD (β = -0.30, P = 2.1 × 10 -4 ). The beta- and gamma-PPA areas were associated with the axial length (β = 0.50, P = 7.4 × 10 -5 and β = 0.62, P = 4.2 × 10 -6 ). The optic disc ovality was associated with both the axial length and MD, whereas BMO ovality was not. Attention should be paid to the influence of the axial length-related enlargement of the BMO.

Kondo length in bosonic lattices

Science.gov (United States)

Giuliano, Domenico; Sodano, Pasquale; Trombettoni, Andrea

2017-09-01

Motivated by the fact that the low-energy properties of the Kondo model can be effectively simulated in spin chains, we study the realization of the effect with bond impurities in ultracold bosonic lattices at half filling. After presenting a discussion of the effective theory and of the mapping of the bosonic chain onto a lattice spin Hamiltonian, we provide estimates for the Kondo length as a function of the parameters of the bosonic model. We point out that the Kondo length can be extracted from the integrated real-space correlation functions, which are experimentally accessible quantities in experiments with cold atoms.

Experimental Assessment on the Flexural Bonding Performance of Concrete Beam with GFRP Reinforcing Bar under Repeated Loading

Directory of Open Access Journals (Sweden)

Minkwan Ju

2015-01-01

Full Text Available This study intends to investigate the flexural bond performance of glass fiber-reinforced polymer (GFRP reinforcing bar under repeated loading. The flexural bond tests reinforced with GFRP reinforcing bars were carried out according to the BS EN 12269-1 (2000 specification. The bond test consisted of three loading schemes: static, monotonic, and variable-amplitude loading to simulate ambient loading conditions. The empirical bond length based on the static test was 225 mm, whereas it was 317 mm according to ACI 440 1R-03. Each bond stress on the rib is released and bonding force is enhanced as the bond length is increased. Appropriate level of bond length may be recommended with this energy-based analysis. For the monotonic loading test, the bond strengths at pullout failure after 2,000,000 cycles were 10.4 MPa and 6.5 MPa, respectively: 63–70% of the values from the static loading test. The variable loading test indicated that the linear cumulative damage theory on GFRP bonding may not be appropriate for estimating the fatigue limit when subjected to variable-amplitude loading.

Oblique-Length Contraction Factor in the Special Theory of Relativity

Directory of Open Access Journals (Sweden)

Smarandache F.

2013-01-01

Full Text Available In this paper one generalizes the Lorentz Contraction Factor for the case when the lengths are moving at an oblique angle with respect to the motion direction. One shows that the angles of the moving relativistic objects are distorted.

Angle-Beam Shear Wave Scattering from Buried Crack-like Defects in Bonded Specimens (Postprint)

Science.gov (United States)

2017-02-01

defects: such as understanding the scattering behavior of fatigue cracks emanating from fastener holes in aluminum structural components [2]. Angle...Ultrasonic NDE techniques using angle-beam wedges coupled to PZT transducers have also been utilized in measuring the depth of surface-breaking cracks

Study on the Connecting Length of CFRP

Science.gov (United States)

Liu, Xiongfei; Li, Yue; Li, Zhanguo

2018-05-01

The paper studied the varying mode of shear stress in the connecting zone of CFRP. Using epoxy resin (EP) as bond material, performance of specimens with different connecting length of CFRP was tested to obtain the conclusion. CFRP-confined concrete column was tested subsequently to verify the conclusion. The results show that: (1) The binding properties of modified epoxy resin with CFRP is good; (2) As the connecting length increased, the ultimate tensile strength of CFRP increased as well in the range of the experiment parameters; (3) Tensile strength of CFRP can reach the ultimate strength when the connecting length is 90mm;(4) The connecting length of 90mm of CFRP meet the reinforcement requirements.

Sensitivity of hydrogen bonds of DNA and RNA to hydration, as gauged by 1JNH measurements in ethanol-water mixtures

International Nuclear Information System (INIS)

Manalo, Marlon N.; Kong Xiangming; LiWang, Andy

2007-01-01

Hydrogen-bond lengths of nucleic acids are (1) longer in DNA than in RNA, and (2) sequence dependent. The physicochemical basis for these variations in hydrogen-bond lengths is unknown, however. Here, the notion that hydration plays a significant role in nucleic acid hydrogen-bond lengths is tested. Watson-Crick N1...N3 hydrogen-bond lengths of several DNA and RNA duplexes are gauged using imino 1 J NH measurements, and ethanol is used as a cosolvent to lower water activity. We find that 1 J NH values of DNA and RNA become less negative with added ethanol, which suggests that mild dehydration reduces hydrogen-bond lengths even as the overall thermal stabilities of these duplexes decrease. The 1 J NH of DNA are increased in 8 mol% ethanol to those of RNA in water, which suggests that the greater hydration of DNA plays a significant role in its longer hydrogen bonds. The data also suggest that ethanol-induced dehydration is greater for the more hydrated G:C base pairs and thereby results in greater hydrogen-bond shortening than for the less hydrated A:T/U base pairs of DNA and RNA

Amide proton temperature coefficients as hydrogen bond indicators in proteins

International Nuclear Information System (INIS)

Cierpicki, Tomasz; Otlewski, Jacek

2001-01-01

Correlations between amide proton temperature coefficients (Δσ HN /ΔT) and hydrogen bonds were investigated for a data set of 793 amides derived from 14 proteins. For amide protons showing temperature gradients more positive than -4.6 ppb/K there is a hydrogen bond predictivity value exceeding 85%. It increases to over 93% for amides within the range between -4 and -1 ppb/K. Detailed analysis shows an inverse proportionality between amide proton temperature coefficients and hydrogen bond lengths. Furthermore, for hydrogen bonds of similar bond lengths, values of temperature gradients in α-helices are on average 1 ppb/K more negative than in β-sheets. In consequence, a number of amide protons in α-helices involved in hydrogen bonds shorter than 2 A show Δσ HN /ΔT 10 helices and 98% in β-turns have temperature coefficients more positive than -4.6ppb/K. Ring current effect also significantly influences temperature coefficients of amide protons. In seven out of eight cases non-hydrogen bonded amides strongly deshielded by neighboring aromatic rings show temperature coefficients more positive than -2 ppb/K. In general, amide proton temperature gradients do not change with pH unless they correspond to conformational changes. Three examples of pH dependent equilibrium showing hydrogen bond formation at higher pH were found. In conclusion, amide proton temperature coefficients offer an attractive and simple way to confirm existence of hydrogen bonds in NMR determined structures

Proposal of new bonding technique 'Instantaneous Liquid Phase (ILP) Bonding'

International Nuclear Information System (INIS)

Zhang, Yue-Chang; Nakagawa, Hiroji; Matsuda, Fukuhisa.

1987-01-01

A new bonding technique named ''Instantaneous Liquid Phase (ILP) bonding'' suitable mainly for welding dissimilar materials was proposed by which instantaneous melting of one or two of the faying surfaces is utilized. The processes of ILP bonding are mainly consisted of three stages, namely the first stage forming thin liquid layer by rapid heating, the second stage joining both specimens by thin liquid layer, and the third stage cooling the specimens rapidly to avoid the formation of brittle layer. The welding temperatures of the specimens to be welded in ILP bonding are generally differentiated from each other. ILP bonding was applied for a variety of combinations of dissimilar materials of aluminum, aluminum alloys, titanium, titanium alloy, carbon steel, austenitic stainless steel, copper and tungsten, and for similar materials of stainless steel and nickel-base alloy. There were no microvoids in these welding joints, and the formation of brittle layer at the bonding interface was suppressed. The welded joints of Al + Ti, Cu + carbon steel and Cu + austenitic stainless steel showed the fracture in base metal having lower tensile strength. Further, the welded joints of Al + carbon steel, Al alloy + Ti, Al alloy + carbon steel or + austenitic stainless steel, Ti + carbon steel or + austenitic stainless steel showed better tensile properties in the comparison with diffusion welding. Furthermore, ILP bonding was available for welding same materials susceptible to hot cracking. Because of the existence of liquid layer, the welding pressure required was extremely low, and preparation of faying surface by simple tooling or polishing by no.80 emery paper was enough. The change in specimen length before and after welding was relatively little, only depending on the thickness of liquid layer. The welding time was very short, and thus high welding efficiency was obtained. (author)

Small Angle Neutron Scattering Studies on Blends of Poly (Styrene-ran-Vinyl Phenol) with Liquid Crystalline Polyurethane

Science.gov (United States)

Mehta, Rujul

2005-03-01

Molecular composites, composed of uniformly dispersed rigid-rod liquid crystalline polymer (LCP) molecules in a flexible amorphous polymer matrix, have remained hitherto elusive due to a scarcity of miscible systems containing a LCP and an amorphous polymer. The production of such a blend, with an experimentally accessible miscibility window, has become possible by modifying the architecture of the flexible polymer, so as to induce favorable intermolecular hydrogen bonding. Specifically, liquid crystalline polyurethanes (LCPU) are found to be miscible with a copolymer of styrene and vinyl phenol; with optimum hydrogen bonding between the carbonyl groups of the urethane linkages and the hydroxyl groups present in the styrenic matrix. Availability of a truly miscible molecular composite presents a unique opportunity of studying the confirmation of polymer chains containing rigid-rods that are uniformly dispersed in a flexible coil matrix. A system consisting of the LCPU and the deuterated styrenic copolymer containing 20% vinyl phenol is examined by Small Angle Neutron Scattering at the National Center for Neutron Research at Gaithersburg and Technology, and the Institute of Solid State Research (IFF) at Jülich. Scattering curves for neat dPS-VPh did not fit the Debye-Bueche model; indicating complex structure. A two correlation length Debye-Bueche model was considered to accommodate for this nonlinear behavior. This model utilizes four fitting parameters, including two correlation lengths a1 and a2, corresponding to a Debye-Bueche model and Guinier model.

Interfacial fracture of dentin adhesively bonded to quartz-fiber reinforced composite

International Nuclear Information System (INIS)

Melo, Renata M.; Rahbar, Nima; Soboyejo, Wole

2011-01-01

The paper presents the results of an experimental study of interfacial failure in a multilayered structure consisting of a dentin/resin cement/quartz-fiber reinforced composite (FRC). Slices of dentin close to the pulp chamber were sandwiched by two half-circle discs made of a quartz-fiber reinforced composite, bonded with bonding agent (All-bond 2, BISCO, Schaumburg) and resin cement (Duo-link, BISCO, Schaumburg) to make Brazil-nut sandwich specimens for interfacial toughness testing. Interfacial fracture toughness (strain energy release rate, G) was measured as a function of mode mixity by changing loading angles from 0 deg. to 15 deg. The interfacial fracture surfaces were then examined using Scanning Electron Microscopy (SEM) and Energy Dispersive X-ray Spectroscopy (EDX) to determine the failure modes when loading angles changed. A computational model was also developed to calculate the driving forces, stress intensity factors and mode mixities. Interfacial toughness increased from ∼ 1.5 to 3.2 J/m 2 when the loading angle increases from ∼ 0 to 15 deg. The hybridized dentin/cement interface appeared to be tougher than the resin cement/quartz-fiber reinforced epoxy. The Brazil-nut sandwich specimen was a suitable method to investigate the mechanical integrity of dentin/cement/FRC interfaces.

Control of concerted two bond versus single bond dissociation in CH3Co(CO)4 via an intermediate state using pump-dump laser pulses

Science.gov (United States)

Ambrosek, David; González, Leticia

2007-10-01

Wavepacket propagations on ab initio multiconfigurational two-dimensional potential energy surfaces for CH3Co(CO)4 indicate that after irradiation to the lowest first and second electronic excited states, concerted dissociation of CH3 and the axial CO ligand takes place. We employ a pump-dump sequence of pulses with appropriate frequencies and time delays to achieve the selective breakage of a single bond by controlling the dissociation angle. The pump and dump pulse sequence exploits the unbound surface where dissociation occurs in a counterintuitive fashion; stretching of one bond in an intermediate state enhances the single dissociation of the other bond.

Control of concerted two bond versus single bond dissociation in CH(3)Co(CO)(4) via an intermediate state using pump-dump laser pulses.

Science.gov (United States)

Ambrosek, David; González, Leticia

2007-10-07

Wavepacket propagations on ab initio multiconfigurational two-dimensional potential energy surfaces for CH(3)Co(CO)(4) indicate that after irradiation to the lowest first and second electronic excited states, concerted dissociation of CH(3) and the axial CO ligand takes place. We employ a pump-dump sequence of pulses with appropriate frequencies and time delays to achieve the selective breakage of a single bond by controlling the dissociation angle. The pump and dump pulse sequence exploits the unbound surface where dissociation occurs in a counterintuitive fashion; stretching of one bond in an intermediate state enhances the single dissociation of the other bond.

Interplay between Peptide Bond Geometrical Parameters in Nonglobular Structural Contexts

Directory of Open Access Journals (Sweden)

Luciana Esposito

2013-01-01

Full Text Available Several investigations performed in the last two decades have unveiled that geometrical parameters of protein backbone show a remarkable variability. Although these studies have provided interesting insights into one of the basic aspects of protein structure, they have been conducted on globular and water-soluble proteins. We report here a detailed analysis of backbone geometrical parameters in nonglobular proteins/peptides. We considered membrane proteins and two distinct fibrous systems (amyloid-forming and collagen-like peptides. Present data show that in these systems the local conformation plays a major role in dictating the amplitude of the bond angle N-Cα-C and the propensity of the peptide bond to adopt planar/nonplanar states. Since the trends detected here are in line with the concept of the mutual influence of local geometry and conformation previously established for globular and water-soluble proteins, our analysis demonstrates that the interplay of backbone geometrical parameters is an intrinsic and general property of protein/peptide structures that is preserved also in nonglobular contexts. For amyloid-forming peptides significant distortions of the N-Cα-C bond angle, indicative of sterical hidden strain, may occur in correspondence with side chain interdigitation. The correlation between the dihedral angles Δω/ψ in collagen-like models may have interesting implications for triple helix stability.

Interplay between peptide bond geometrical parameters in nonglobular structural contexts.

Science.gov (United States)

Esposito, Luciana; Balasco, Nicole; De Simone, Alfonso; Berisio, Rita; Vitagliano, Luigi

2013-01-01

Several investigations performed in the last two decades have unveiled that geometrical parameters of protein backbone show a remarkable variability. Although these studies have provided interesting insights into one of the basic aspects of protein structure, they have been conducted on globular and water-soluble proteins. We report here a detailed analysis of backbone geometrical parameters in nonglobular proteins/peptides. We considered membrane proteins and two distinct fibrous systems (amyloid-forming and collagen-like peptides). Present data show that in these systems the local conformation plays a major role in dictating the amplitude of the bond angle N-C(α)-C and the propensity of the peptide bond to adopt planar/nonplanar states. Since the trends detected here are in line with the concept of the mutual influence of local geometry and conformation previously established for globular and water-soluble proteins, our analysis demonstrates that the interplay of backbone geometrical parameters is an intrinsic and general property of protein/peptide structures that is preserved also in nonglobular contexts. For amyloid-forming peptides significant distortions of the N-C(α)-C bond angle, indicative of sterical hidden strain, may occur in correspondence with side chain interdigitation. The correlation between the dihedral angles Δω/ψ in collagen-like models may have interesting implications for triple helix stability.

Evaluation of enamel damages following orthodontic bracket debonding in fluorosed teeth bonded with adhesion promoter.

Science.gov (United States)

Baherimoghadam, Tahreh; Akbarian, Sahar; Rasouli, Reza; Naseri, Navid

2016-01-01

To evaluate shear bond strength (SBS) of the orthodontic brackets bonded to fluorosed and nonfluorosed teeth using Light Bond with and without adhesion promoters and compare their enamel damages following debonding. In this study, 30 fluorosed (Thylstrup and Fejerskov Index = 4-5) and 30 nonfluorosed teeth were randomly distributed between two subgroups according to the bonding materials: Group 1, fluorosed teeth bonded with Light Bond; Group 2, fluorosed teeth bonded with adhesion promoters and Light Bond; Group 3, nonfluorosed teeth bonded with Light Bond; Group 4, nonfluorosed bonded with adhesion promoters and Light Bond. After bonding, the SBS of the brackets was tested with a universal testing machine. Stereomicroscopic evaluation was performed by unbiased stereology in all teeth to determine the amount of adhesive remnants and the number and length of enamel cracks before bonding and after debonding. The data were analyzed using two-way analysis of variance, Kruskal-Wallis, Wilcoxon Signed Rank, and Mann-Whitney test. While fluorosis reduced the SBS of orthodontic bracket (P = 0.017), Enhance Locus Ceruleus LC significantly increased the SBS of the orthodontic bracket in fluorosed and nonfluorosed teeth (P = 0.039). Significant increasing in the number and length of enamel crack after debonding was found in all four groups. There were no significant differences in the length of enamel crack increased after debonding among four groups (P = 0.768) while increasing in the number of enamel cracks after debonding was significantly different among the four groups (P = 0.023). Teeth in Group 2 showed the highest enamel damages among four groups following debonding. Adhesion promoters could improve the bond strength of orthodontic brackets, but conservative debonding methods for decreasing enamel damages would be necessary.

Comparison of the Calcaneal Pitch Angle and Modified Projection Area Per Length Squared Method for Medial Longitudinal Arch Evaluation of the Foot

Directory of Open Access Journals (Sweden)

Esat Kıter2

2012-12-01

Full Text Available Objective: To compare the calcaneal pitch angle (CPA values measured on direct lateral radiographs of feet, and the modified projection area per length squared (PAL, which was calculated as a new method for the evaluation of the medial longitudinal arch (MLA of the foot.Material and Methods: Direct lateral radiographs of patients who had weightbearing feet radiographies for any reason except trauma were retrospectively obtained from the archives. Direct lateral radiographs of the feet were printed and a transparent sheet was placed on it. A straight line was drawn between the most plantar process of the calcaneus and the head of the first metatarsal bone for the calculation of the PAL of the MLA. Two semilunar arcs were drawn upon this straight line. PAL1 and PAL2 were estimated using a point-counting technique. The CPA, lateral talo-calcaneal angles (LTCA, and talo-first metatarsal angles (TFMA were measured. The correlations between PAL1, PAL2 of right and left feet and CPA, LTCA, and TFMA were explored.Results: Fifty patients (27 females, 23 males with a mean age of 40.12 (4-78 years were evaluated. Significant correlations were detected between PAL1, PAL2 and CPA, and TFMA for both right and left feet (p<0.05. Conclusion: A significant correlation was detected between the modified PAL method as a new technique and the standard CPA method for MLA evaluation. The PAL method is suggested as a simple and practical method for MLA evaluation.

A modification of the Schomaker—Stevenson rule for prediction of single bond distances

Science.gov (United States)

Blom, Richard; Haaland, Arne

1985-04-01

A modification of the Schomaker—Stevenson rule: ?c = 8.5 pm, n = 1.4, significantly reduces the discrepancy between experimental calculated bond lengths for every polar bonds between main group elements.

Investigation of field corrosion performance and bond/development length of galvanized reinforcing steel : [tech transfer summary].

Science.gov (United States)

2014-12-01

In reinforced concrete systems, ensuring that a good bond between the : concrete and the embedded reinforcing steel is critical to long-term structural : performance. Without good bond between the two, the system simply cannot : behave as intended. :...

The Influence of Disorder in Multifilament Yarns on the Bond Performance in Textile Reinforced Concrete

Directory of Open Access Journals (Sweden)

M. Konrad

2004-01-01

Full Text Available In this paper we analyze the performance of a bond layer between the multi-filament yarn and the cementitious matrix. The performance of the bond layer is a central issue in the development of textile-reinforced concrete. The changes in the microstructure during the loading result in distinguished failure mechanisms on the micro, meso and macro scales. The paper provides a brief review of these effects and describes a modeling strategy capable of reflecting the failure process. Using the model of the bond layer we illuminate the correspondence between the disorder in the microstructure of the yarn and the bonding behavior at the meso- and macro level. Particular interest is paid to the influence of irregularities in the micro-structure (relative differences in filament lengths, varying bond quality, bond-free length for different levels of local bond quality between the filament surface and the matrix. 

Mechanical aspects of degree of cement bonding and implant wedge effect.

Science.gov (United States)

Yoon, Yong-San; Oxland, Thomas R; Hodgson, Antony J; Duncan, Clive P; Masri, Bassam A; Choi, Donok

2008-11-01

The degree of bonding between the femoral stem and cement in total hip replacement remains controversial. Our objective was to determine the wedge effect by debonding and stem taper angle on the structural behavior of axisymmetric stem-cement-bone cylinder models. Stainless steel tapered plugs with a rough (i.e. bonded) or smooth (i.e. debonded) surface finish were used to emulate the femoral stem. Three different stem taper angles (5 degrees , 7.5 degrees , 10 degrees ) were used for the debonded constructs. Non-tapered and tapered (7.5 degrees ) aluminum cylindrical shells were used to emulate the diaphyseal and metaphyseal segments of the femur. The cement-aluminum cylinder interface was designed to have a shear strength that simulated bone-cement interfaces ( approximately 8MPa). The test involved applying axial compression at a rate of 0.02mm/s until failure. Six specimens were tested for each combination of the variables. Finite element analysis was used to enhance the understanding of the wedge effect. The debonded stems sustained about twice as much load as the bonded stem, regardless of taper angle. The metaphyseal model carried 35-50% greater loads than the diaphyseal models and the stem taper produced significant differences. Based on the finite element analysis, failure was most probably by shear at the cement-bone interface. Our results in this simplified model suggest that smooth (i.e. debonded) stems have greater failure loads and will incur less slippage or shear failure at the cement-bone interface than rough (i.e. bonded) stems.

Bond–Slip Relationship for CFRP Sheets Externally Bonded to Concrete under Cyclic Loading

Science.gov (United States)

Li, Ke; Cao, Shuangyin; Yang, Yue; Zhu, Juntao

2018-01-01

The objective of this paper was to explore the bond–slip relationship between carbon fiber-reinforced polymer (CFRP) sheets and concrete under cyclic loading through experimental and analytical approaches. Modified beam tests were performed in order to gain insight into the bond–slip relationship under static and cyclic loading. The test variables are the CFRP-to-concrete width ratio, and the bond length of the CFRP sheets. An analysis of the test results in this paper and existing test results indicated that the slope of the ascending segment of the bond–slip curve decreased with an increase in the number of load cycles, but the slip corresponding to the maximum shear stress was almost invariable as the number of load cycles increased. In addition, the rate of reduction in the slope of the ascending range of the bond–slip curve during cyclic loading decreased as the concrete strength increased, and increased as the load level or CFRP-to-concrete width ratio enhanced. However, these were not affected by variations in bond length if the residual bond length was longer than the effective bond length. A bilinear bond–slip model for CFRP sheets that are externally bonded to concrete under cyclic loading, which considered the effects of the cyclic load level, concrete strength, and CFRP-to-concrete ratio, was developed based on the existing static bond–slip model. The accuracy of this proposed model was verified by a comparison between this proposed model and test results. PMID:29495383

EXPERIMENTAL INVESTIGATION ON THE EFFECT OF NATURAL TROPICAL WEATHER ON INTERFACIAL BONDING PERFORMANCE OF CFRP-CONCRETE BONDING SYSTEM

Directory of Open Access Journals (Sweden)

MOHD H. MOHD HASHIM

2016-04-01

Full Text Available The existing reinforced concrete structures may require rehabilitation and strengthening to overcome deficiencies due to defect and environmental deterioration. Fibre Reinforced Polymer (FRP-concrete bonding systems can provide solution for the deficiencies, but the durability of the bonded joint needs to be investigated for reliable structural performance. In this research the interfacial bonding behaviour of CFRP-concrete system under tropical climate exposure is main interest. A 300 mm concrete prism was bonded with CFRP plate on its two sides and exposed for 3, 6, and 9 months to laboratory environment, continuous natural weather, and wet-dry exposure in 3.5% saltwater solution at room and 40 °C temperature. The prisms were subjected to tension and compression load under bonding test to measure the strain and determine stress distribution and shear stress transfer behaviour. The results of the bonding test showed that load transfer was fairly linear and uniform at lower load level and changed to non-linear and non- uniform at higher load level. The force transfers causes the shear stress distribution being shifted along the bonded length. The combination of climate effects may have provided better curing of the bonded joints, but longer duration of exposure may be required to weaken the bond strength. Nevertheless, CFRP-concrete bonding system was only minimally affected under the tropical climate and salt solution.

Knee Moment-Angle Characteristics and Semitendinosus Muscle Morphology in Children with Spastic Paresis Selected for Medial Hamstring Lengthening.

Science.gov (United States)

Haberfehlner, Helga; Jaspers, Richard T; Rutz, Erich; Becher, Jules G; Harlaar, Jaap; van der Sluijs, Johannes A; Witbreuk, Melinda M; Romkes, Jacqueline; Freslier, Marie; Brunner, Reinald; Maas, Huub; Buizer, Annemieke I

2016-01-01

To increase knee range of motion and improve gait in children with spastic paresis (SP), the semitendinosus muscle (ST) amongst other hamstring muscles is frequently lengthened by surgery, but with variable success. Little is known about how the pre-surgical mechanical and morphological characteristics of ST muscle differ between children with SP and typically developing children (TD). The aims of this study were to assess (1) how knee moment-angle characteristics and ST morphology in children with SP selected for medial hamstring lengthening differ from TD children, as well as (2) how knee moment-angle characteristics and ST morphology are related. In nine SP and nine TD children, passive knee moment-angle characteristics and morphology of ST (i.e. fascicle length, muscle belly length, tendon length, physiological cross-sectional area, and volume) were assessed by hand-held dynamometry and freehand 3D ultrasound, respectively. At net knee flexion moments above 0.5 Nm, more flexed knee angles were found for SP compared to TD children. The measured knee angle range between 0 and 4 Nm was 30% smaller in children with SP. Muscle volume, physiological cross-sectional area, and fascicle length normalized to femur length were smaller in SP compared to TD children (62%, 48%, and 18%, respectively). Sixty percent of the variation in knee angles at 4 Nm net knee moment was explained by ST fascicle length. Altered knee moment-angle characteristics indicate an increased ST stiffness in SP children. Morphological observations indicate that in SP children planned for medial hamstring lengthening, the longitudinal and cross-sectional growth of ST muscle fibers is reduced. The reduced fascicle length can partly explain the increased ST stiffness and, hence, a more flexed knee joint in these SP children.

Theoretical study of ZnO adsorption and bonding on Al2O3 (0001) surface

Institute of Scientific and Technical Information of China (English)

LI Yanrong; YANG Chun; XUE Weidong; LI Jinshan; LIU Yonghua

2004-01-01

ZnO adsorption on sapphire (0001) surface is theoretically calculated by using a plane wave ultrasoft pseudo-potential method based on ab initio molecular dynamics. The results reveal that the surface relaxation in the first layer Al-O is reduced, even eliminated after the surface adsorption of ZnO, and the chemical bonding energy is 434.3(±38.6) kJ·mol-1. The chemical bond of ZnO (0.185 ± 0.01 nm) has a 30° angle away from the adjacent Al-O bond, and the stable chemical adsorption position of the Zn is deflected from the surface O-hexagonal symmetry with an angle of about 30°. The analysis of the atomic populations, density of state and bonding electronic density before and after the adsorption indicates that the chemical bond formed by the O2- of the ZnO and the surface Al3+ has a strong ionic bonding characteristic, while the chemical bond formed by the Zn2+ and the surface O2- has an obvious covalent characteristic, which comes mainly from the hybridization of the Zn 4s and the O 2p and partially from that of the Zn 3d and the O 2p.

Design and Pitch Angle Optimisation of Horizontal Axis Hydrokinetic Turbine with Constant Tip Speed Ratio

Directory of Open Access Journals (Sweden)

Nigam Suyash

2017-01-01

Full Text Available Booming population and associated energy demands, looming threat of exhaustion of conventional sources of energy and the severe environmental repercussions of the same call for alternate sources of clean energy. Hydrokinetic turbine is one such developing technology which harnesses zero-head free flow of water and affects hydrological ecology minimally. This paper discusses the optimisation of Horizontal Axis Hydrokinetic Turbine (HAHkT blade chord length and twist angle using blade element momentum (BEM theory to achieve a constant optimal angle of attack (AoA, thus maximising the power output. To achieve this while maintaining robustness at the hub end and eliminate cavitation, two different hydrofoils (S832 and E817 are selected. S832 is simulated using ANSYS 14.0 at low (00 and high (150 angles of attack and compared against more widely used NACA 4412 to study flow separation characteristics. This is followed by calculating angles of relative flow, ratios of chord length and subsequently twist angles for each blade element using MATLAB simulations. A blade model is thus developed for visualisation using computer aided designing after obtaining optimal chord lengths and pitch angles.

Effect of different electrode tip angles with tilted torch in stationary gas tungsten arc welding: A 3D simulation

International Nuclear Information System (INIS)

Abid, M.; Parvez, S.; Nash, D.H.

2013-01-01

In this study, the effect of different tip angles (30°, 60°, 90° and 120°) on the arc and weld pool behavior is analyzed in 2 mm and 5 mm arc lengths with tilted (70°) torch. Arc temperature, velocity, current density, heat flux and gas shear are investigated in the arc region and pool convection and puddle shapes are studied in the weld pool region. The arc temperature at the tungsten electrode is found the maximum with sharp tip and decreases as the tip angle increases. The arc temperature on the anode (workpiece) surface becomes concentrated with increase in tip angle. The arc velocity and gas shear stress are observed large with sharp tip and decreasing as the tip angle increases. Current density on the anode surface does not change with tip angle and observed almost the same in all the tip angles in both 2 mm and 5 mm arc lengths. Heat flux due to conduction and convection is observed more sensitive to the tip angle and decreases as the tip angle increases. The electromagnetic force is slightly observed increasing and the buoyancy force is observed slightly decreasing with increase in tip angle. Analyzing each driving force in the weld pool individually shows that the gas drag and Marangoni forces are much stronger than the electromagnetic and buoyancy forces. The weld pool shape is observed wide and shallow in sharp and narrow and deep in large tip angle. Increasing the arc length does not change the weld pool width; however, the weld pool depth significantly changes with arc length and is observed deep in short arc length. The arc properties and weld pool shapes are observed wide ahead of the electrode tip in the weld direction due to 70° torch angle. Good agreement is observed between the numerical and experimental weld pool shapes

Methods and system for controlled laser-driven explosive bonding

Science.gov (United States)

Rubenchik, Alexander M.; Farmer, Joseph C.; Hackel, Lloyd; Rankin, Jon

2015-11-19

A technique for bonding two dissimilar materials includes positioning a second material over a first material at an oblique angle and applying a tamping layer over the second martial. A laser beam is directed at the second material that generates a plasma at the location of impact on the second material. The plasma generates pressure that accelerates a portion of the second material to a very high velocity and towards the first material. The second material impacts the first material causing bonding of the two materials.

Effect of injection angle, density ratio, and viscosity on droplet formation in a microfluidic T-junction

Directory of Open Access Journals (Sweden)

Mohammad Yaghoub Abdollahzadeh Jamalabadi

2017-07-01

Full Text Available The T-junction microchannel device makes available a sharp edge to form micro-droplets from bio-material solutions. This article investigates the effects of injection angle, flow rate ratio, density ratio, viscosity ratio, contact angle, and slip length in the process of formation of uniform droplets in microfluidic T-junctions. The governing equations were solved by the commercial software. The results show that contact angle, slip length, and injection angles near the perpendicular and parallel conditions have an increasing effect on the diameter of generated droplets, while flow rate, density and viscosity ratios, and other injection angles had a decreasing effect on the diameter. Keywords: Microfluidics, Droplet formation, Flow rate ratio, Density ratio

TDDFT study on intramolecular hydrogen bond of photoexcited methyl salicylate.

Science.gov (United States)

Qu, Peng; Tian, Dongxu

2014-01-01

The equilibrium geometries, IR-spectra and transition mechanism of intramolecular hydrogen-bonded methyl salicylate in excited state were studied using DFT and TDDFT with 6-31++G (d, p) basis set. The length of hydrogen bond OH⋯OC is decreased from 1.73 Å in the ground state to 1.41 and 1.69 Å in the excited S1 and S3 states. The increase of bond length for HO and CO group also indicates that in excited state the hydrogen bond OH⋯OC is strengthened. IR spectra show HO and CO stretching bands are strongly redshifted by 1387 and 67 cm(-1) in the excited S1 and S3 states comparing to the ground state. The excitation energy and the absorption spectrum show the S3 state is the main excited state of the low-lying excited states. By analyzing the frontier molecular orbitals, the transition from the ground state to the excited S1 and S3 states was predicted to be the π→π∗ mode. Copyright © 2013 Elsevier B.V. All rights reserved.

The Effects of Word-Learning Biases on Children's Concept of Angle

Science.gov (United States)

Gibson, Dominic J.; Congdon, Eliza L.; Levine, Susan C.

2015-01-01

Despite evidence that young children are sensitive to differences in angle measure, older students frequently struggle to grasp this important mathematical concept. When making judgments about the size of angles, children often rely on erroneous dimensions such as the length of the angles' sides. The present study tested the possibility that…

Alkyl Radicals as Hydrogen Bond Acceptors: Computational Evidence

DEFF Research Database (Denmark)

Hammerum, Steen

2009-01-01

Spectroscopic, energetic and structural information obtained by DFT and G3-type computational studies demonstrates that charged proton donors can form moderately strong hydrogen bonds to simple alkyl radicals. The presence of these bonds stabilizes the adducts and modifies their structure......, and gives rise to pronounced shifts of IR stretching frequencies and to increased absorption intensities. The hydrogen bond acceptor properties of alkyl radicals equal those of many conventional acceptors, e.g., the bond length changes and IR red-shifts suggest that tert-butyl radicals are slightly better...... acceptors than formaldehyde molecules, while propyl radicals are as good as H2O. The hydrogen bond strength appears to depend on the proton affinity of the proton donor and on the ionization energy of the acceptor alkyl radical, not on the donor-acceptor proton affinity difference, reflecting...

Silicate bonding properties: Investigation through thermal conductivity measurements

Energy Technology Data Exchange (ETDEWEB)

Lorenzini, M; Cesarini, E; Cagnoli, G; Campagna, E; Losurdo, G; Martelli, F; Piergiovanni, F; Vetrano, F [INFN, Istituto Nazionale di Fisica Nucleare, Sez. di Firenze, via G. Sansone 1, 50019 Sesto Fiorentino (Italy); Haughian, K; Hough, J; Martin, I; Reid, S; Rowan, S; Veggel, A A van, E-mail: lorenzini@fi.infn.i [SUPA, University of Glasgow, Department of Physics and Astronomy, Kelvin Building G12 8QQ Glasgow, Scotland (United Kingdom)

2010-05-01

A direct approach to reduce the thermal noise contribution to the sensitivity limit of a GW interferometric detector is the cryogenic cooling of the mirrors and mirrors suspensions. Future generations of detectors are foreseen to implement this solution. Silicon has been proposed as a candidate material, thanks to its very low intrinsic loss angle at low temperatures and due to its very high thermal conductivity, allowing the heat deposited in the mirrors by high power lasers to be efficiently extracted. To accomplish such a scheme, both mirror masses and suspension elements must be made of silicon, then bonded together forming a quasi-monolithic stage. Elements can be assembled using hydroxide-catalysis silicate bonding, as for silica monolithic joints. The effect of Si to Si bonding on suspension thermal conductance has therefore to be experimentally studied. A measurement of the effect of silicate bonding on thermal conductance carried out on 1 inch thick silicon bonded samples, from room temperature down to 77 K, is reported. In the explored temperature range, the silicate bonding does not seem to affect in a relevant way the sample conductance.

Control of chemical bonding of the ZnO surface grown by molecular beam epitaxy

International Nuclear Information System (INIS)

Ogata, K.; Komuro, T.; Hama, K.; Koike, K.; Sasa, S.; Inoue, M.; Yano, M.

2004-01-01

Toward the fabrication of enzyme modified field effect transistors (EnFETs) as one of organic/inorganic hybridized structures, surface bonding of the ZnO grown by molecular beam epitaxy was controlled by ex situ treatments. Angle resolved X-ray photoelectron spectroscopy (XPS) measurement revealed that O-H bonds exist at the surface of ZnO. It was found that the number of O-H bond could be changed with reversibility using plasma and thermal treatments

Atomistic spectrometrics of local bond-electron-energy pertaining to Na and K clusters

Energy Technology Data Exchange (ETDEWEB)

Bo, Maolin [Key Laboratory of Low-Dimensional Materials and Application Technologies, Ministry of Education, Xiangtan University, Hunan 411105 (China); Wang, Yan, E-mail: YWang8@hnust.edu.cn [School of Information and Electronic Engineering, Hunan University of Science and Technology, Hunan 411201 (China); Huang, Yongli; Liu, Yonghui [Key Laboratory of Low-Dimensional Materials and Application Technologies, Ministry of Education, Xiangtan University, Hunan 411105 (China); Li, Can [Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University, Hangzhou 330018 (China); Sun, Chang Q., E-mail: ecqsun@ntu.edu.sg [NOVITAS, School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore)

2015-01-15

Graphical abstract: - Highlights: • Coordination environment resolves electron binding-energy shift of Na and K clusters. • Cohesive energy of the representative bond determines the core-level shift. • XPS derives the energy level of an isolated atom and its bulk shift. • XPS derives the local bond length, bond energy, binding energy density. - Abstract: Consistency between density functional theory calculations and photoelectron spectroscopy measurements confirmed our predications on the undercoordination-induced local bond relaxation and core level shift of Na and K clusters. It is clarified that the shorter and stronger bonds between under-coordinated atoms cause local densification and local potential well depression and shift the electron binding-energy accordingly. Numerical consistency turns out the energy levels for an isolated Na (E{sub 2p} = 31.167 eV) and K (E{sub 3p} = 18.034 eV) atoms and their respective bulk shifts of 2.401 eV and 2.754 eV, which is beyond the scope of conventional approaches. This strategy has also resulted in quantification of the local bond length, bond energy, binding energy density, and atomic cohesive energy associated with the undercoordinated atoms.

Similarities between intra- and intermolecular hydrogen bonds in RNA kissing complexes found by means of cross-correlated relaxation

International Nuclear Information System (INIS)

Dittmer, Jens; Kim, Chul-Hyun; Bodenhausen, Geoffrey

2003-01-01

The bond lengths and dynamics of intra- and intermolecular hydrogen bonds in an RNA kissing complex have been characterized by determining the NMR relaxation rates of various double- and triple-quantum coherences that involve an imino proton and two neighboring nitrogen-15 nuclei belonging to opposite bases. New experiments allow one to determine the chemical shift anisotropy of the imino protons. The bond lengths derived from dipolar relaxation and the lack of modulations of the nitrogen chemical shifts indicate that the intermolecular hydrogen bonds which hold the kissing complex together are very similar to the intramolecular hydrogen bonds in the double-stranded stem of the RNA

Low-power grating detection system chip for high-speed low-cost length and angle precision measurement

Science.gov (United States)

Hou, Ligang; Luo, Rengui; Wu, Wuchen

2006-11-01

This paper forwards a low power grating detection chip (EYAS) on length and angle precision measurement. Traditional grating detection method, such as resister chain divide or phase locked divide circuit are difficult to design and tune. The need of an additional CPU for control and display makes these methods' implementation more complex and costly. Traditional methods also suffer low sampling speed for the complex divide circuit scheme and CPU software compensation. EYAS is an application specific integrated circuit (ASIC). It integrates micro controller unit (MCU), power management unit (PMU), LCD controller, Keyboard interface, grating detection unit and other peripherals. Working at 10MHz, EYAS can afford 5MHz internal sampling rate and can handle 1.25MHz orthogonal signal from grating sensor. With a simple control interface by keyboard, sensor parameter, data processing and system working mode can be configured. Two LCD controllers can adapt to dot array LCD or segment bit LCD, which comprised output interface. PMU alters system between working and standby mode by clock gating technique to save power. EYAS in test mode (system action are more frequently than real world use) consumes 0.9mw, while 0.2mw in real world use. EYAS achieved the whole grating detection system function, high-speed orthogonal signal handling in a single chip with very low power consumption.

Reflectivity quenching of ESR multilayer polymer film reflector in optically bonded scintillator arrays

Science.gov (United States)

Loignon-Houle, Francis; Pepin, Catherine M.; Charlebois, Serge A.; Lecomte, Roger

2017-04-01

The 3M-ESR multilayer polymer film is a widely used reflector in scintillation detector arrays. As specified in the datasheet and confirmed experimentally by measurements in air, it is highly reflective (> 98 %) over the entire visible spectrum (400-1000 nm) for all angles of incidence. Despite these outstanding characteristics, it was previously found that light crosstalk between pixels in a bonded LYSO scintillator array with ESR reflector can be as high as ∼30-35%. This unexplained light crosstalk motivated further investigation of ESR optical performance. Analytical simulation of a multilayer structure emulating the ESR reflector showed that the film becomes highly transparent to incident light at large angles when surrounded on both sides by materials of refractive index higher than air. Monte Carlo simulations indicate that a considerable fraction (∼25-35%) of scintillation photons are incident at these leaking angles in high aspect ratio LYSO scintillation crystals. The film transparency was investigated experimentally by measuring the scintillation light transmission through the ESR film sandwiched between a scintillation crystal and a photodetector with or without layers of silicone grease. Strong light leakage, up to nearly 30%, was measured through the reflector when coated on both sides with silicone, thus elucidating the major cause of light crosstalk in bonded arrays. The reflector transparency was confirmed experimentally for angles of incidence larger than 60 ° using a custom designed setup allowing illumination of the bonded ESR film at selected grazing angles. The unsuspected ESR film transparency can be beneficial for detector arrays exploiting light sharing schemes, but it is highly detrimental for scintillator arrays designed for individual pixel readout.

Variation of solvent scattering-length density small-angle neutron scattering as a means of determining structure of composite materials

International Nuclear Information System (INIS)

Hjelm, R.P.; Wampler, W.; Gerspacher, M.

1994-01-01

As part of our work on the, structure of composite materials we have been exploring the use of small-angle neutron scattering using the method of contrast variation to dissect the component form, structure and distribution. This approach has resulted in a new look at very old problem reinforcement of elastomers by carbon black. Using this approach we studied an experimental high surface area (HSA) carbon black and a gel of ''HSA-bound'' rubber in cyclohexane/deuterocyclohexane mixtures. HSA in cyclohexane is found to be short rodlike particle aggregates. The aggregates have a shell-core structure with a high density graphitic outer shell and an inner core of lower density amorphous carbon. The core is continuous throughout the carbon black aggregate, making the aggregate a stiff, integral unit. Contrast variation of swollen composite gels shows that there are two length scales in the gel structure. Above 10 Angstrom, scattering from carbon black predominates, and below 10 Angstrom the scattering is from both carbon black and the elastomer. The HSA in the composite is completely embedded in polyisoprene. An estimate of the carbon black structure factor shows strong exclusion of neighboring aggregates, probably from excluded volume effects. The surface structure of the carbon black is unaltered by the interactions with elastomer and appears smooth over length scales above about 10 Angstrom. These results show that contrast variation can provide information on composite structure that is not available by other means. This information relates to the reinforcement mechanism of elastomers by carbon blacks

A general method for the derivation of the functional forms of the effective energy terms in coarse-grained energy functions of polymers. II. Backbone-local potentials of coarse-grained O 1 →4 -bonded polyglucose chains

Science.gov (United States)

Lubecka, Emilia A.; Liwo, Adam

2017-09-01

Based on the theory of the construction of coarse-grained force fields for polymer chains described in our recent work [A. K. Sieradzan et al., J. Chem. Phys. 146, 124106 (2017)], in this work effective coarse-grained potentials, to be used in the SUGRES-1P model of polysaccharides that is being developed in our laboratory, have been determined for the O ⋯O ⋯O virtual-bond angles (θ ) and for the dihedral angles for rotation about the O ⋯O virtual bonds (γ ) of 1 → 4 -linked glucosyl polysaccharides, for all possible combinations of [α ,β ]-[d,l]-glucose. The potentials of mean force corresponding to the virtual-bond angles and the virtual-bond dihedral angles were calculated from the free-energy surfaces of [α ,β ]-[d,l]-glucose pairs, determined by umbrella-sampling molecular-dynamics simulations with the AMBER12 force field, or combinations of the surfaces of two pairs sharing the overlapping residue, respectively, by integrating the respective Boltzmann factor over the dihedral angles λ for the rotation of the sugar units about the O ⋯O virtual bonds. Analytical expressions were subsequently fitted to the potentials of mean force. The virtual-bond-torsional potentials depend on both virtual-bond-dihedral angles and virtual-bond angles. The virtual-bond-angle potentials contain a single minimum at about θ =14 0° for all pairs except β -d-[α ,β ] -l-glucose, where the global minimum is shifted to θ =150° and a secondary minimum appears at θ =90°. The torsional potentials favor small negative γ angles for the α -d-glucose and extended negative angles γ for the β -d-glucose chains, as observed in the experimental structures of starch and cellulose, respectively. It was also demonstrated that the approximate expression derived based on Kubo's cluster-cumulant theory, whose coefficients depend on the identity of the disugar units comprising a trisugar unit that defines a torsional potential, fits simultaneously all

Ab initio study of symmetrical tilt grain boundaries in bcc Fe: structural units, magnetic moments, interfacial bonding, local energy and local stress

International Nuclear Information System (INIS)

Bhattacharya, Somesh Kr; Tanaka, Shingo; Kohyama, Masanori; Shiihara, Yoshinori

2013-01-01

We present first-principle calculations on symmetric tilt grain boundaries (GBs) in bcc Fe. Using density functional theory (DFT), we studied the structural, electronic and magnetic properties of Σ3(111) and Σ11(332) GBs formed by rotation around the [110] axis. The optimized structures, GB energies and GB excess free volumes are consistent with previous DFT and classical simulation studies. The GB configurations can be interpreted by the structural unit model as given by Nakashima and Takeuchi (2000 ISIJ 86 357). Both the GBs are composed of similar structural units of three- and five-membered rings with different densities at the interface according to the rotation angle. The interface atoms with larger atomic volumes reveal higher magnetic moments than the bulk value, while the interface atoms with shorter bond lengths have reduced magnetic moments in each GB. The charge density and local density of states reveal that the interface bonds with short bond lengths have more covalent nature, where minority-spin electrons play a dominant role as the typical nature of ferromagnetic Fe. In order to understand the structural stability of these GBs, we calculated the local energy and local stress for each atomic region using the scheme of Shiihara et al (2010 Phys. Rev. B 81 075441). In each GB, the interface atoms with larger atomic volumes and enhanced magnetic moments reveal larger local energy increase and tensile stress. The interface atoms constituting more covalent-like bonds with reduced magnetic moments have lower local energy increase, contributing to the stabilization, while compressive stress is generated at these atoms. The relative stability between the two GBs can be understood by the local energies at the structural units. The local energy and local stress analysis is a powerful tool to investigate the structural properties of GBs based on the behavior of valence electrons. (paper)

The Effect of Nylon and Polyester Peel Ply Surface Preparation on the Bond Quality of Composite Laminates

Science.gov (United States)

Moench, Molly K.

The preparation of the surfaces to be bonded is critical to the success of composite bonds. Peel ply surface preparation is attractive from a manufacturing and quality assurance standpoint, but is a well known example of the extremely system-specific nature of composite bonds. This study examined the role of the surface energy, morphology, and chemistry left by peel ply removal in resulting bond quality. It also evaluated the use of contact angle surface energy measurement techniques for predicting the resulting bond quality of a prepared surface. The surfaces created by preparing three aerospace fiber-reinforced composite prepregs were compared when prepared with a nylon vs a polyester peel ply. The prepared surfaces were characterized with contact angle measurements with multiple fluids, scanning electron microscopy (SEM), and x-ray electron spectroscopy. The laminates were bonded with aerospace grade film adhesives. Bond quality was assessed via double cantilever beam testing followed by optical and scanning electron microscopy of the fracture surfaces.The division was clear between strong bonds (GIC of 600- 1000J/m2 and failure in cohesion) and weak bonds (GIC of 80-400J/m2 and failure in adhesion). All prepared laminates showed the imprint of the peel ply texture and evidence of peel ply remnants after fabric removal, either through SEM or XPS. Within an adhesive system, large amounts of SEM-visible peel ply material transfer correlated with poor bond quality and cleaner surfaces with higher bond quality. The both sides of failed weak bonds showed evidence of peel ply remnants under XPS, showing that at least some failure is occurring through the remnants. The choice of adhesive was found to be significant. AF 555 adhesive was more tolerant of peel ply contamination than MB 1515-3. Although the bond quality results varied substantially between tested combinations, the total surface energies of all prepared surfaces were very similar. Single fluid contact angle

Aerodynamic Characteristics of a Flying-Boat Hull Having a Length-Beam Ratio of 15, TED No. NACA 2206

Science.gov (United States)

Riebe, John M.; Naeseth, Rodger L.

1951-01-01

An investigation was made in the Langley 300 MPH 7- by 10-foot tunnel to determine the aerodynamic characteristics of a flying-boat hull of a length-beam ratio of 15 in the presence of a wing. The investigation was an extension of previous tests made on hulls of length-beam ratios of 6, 9, and 12; these hulls were designed to have approximately the same hydrodynamic performance with respect to spray and resistance characteristics. Comparison with the previous investigation at lower length-beam ratios indicated a reduction in minimum drag coefficients of 0.0006 (10 peroent)with fixed transition when the length-beam ratio was extended from 12 to 15. As with the hulls of lower length-beam ratio, the drag reduction with a length-beam ratio of 15 occurred throughout the range of angle of attack tested and the angle of attack for minimum drag was in the range from 2deg to 3deg. Increasing the length-beam ratio from 12 to 15 reduced the hull longitudinal instability by an mount corresponding to an aerodynamic-center shift of about 1/2 percent of the mean aerodynamic chord of the hypothetical flying boat. At an angle of attack of 2deg, the value of the variation of yawing-moment coefficient with angle of yaw for a length-beam ratio of 15 was 0.00144, which was 0.00007 larger than the value for a length-beam ratio of 12.

Finite-Length Diocotron Modes in a Non-neutral Plasma Column

Science.gov (United States)

Walsh, Daniel; Dubin, Daniel

2017-10-01

Diocotron modes are 2D distortions of a non-neutral plasma column that propagate azimuthally via E × B drifts. While the infinite-length theory of diocotron modes is well-understood for arbitrary azimuthal mode number l, the finite-length mode frequency is less developed (with some exceptions), and is naturally of relevance to experiments. In this poster, we present an approach to address finite length effects, such as temperature dependence of the mode frequency. We use a bounce-averaged solution to the Vlasov Equation, in which the Vlasov Equation is solved using action-angle variables of the unperturbed Hamiltonian. We write the distribution function as a Fourier series in the bounce-angle variable ψ, keeping only the bounce-averaged term. We demonstrate a numerical solution to this equation for a realistic plasma with a finite Debye Length, compare to the existing l = 1 theory, and discuss possible extensions of the existing theory to l ≠ 1 . Supported by NSF/DOE Partnership Grants PHY1414570 and DESC0002451.

Induced Smectic X Phase Through Intermolecular Hydrogen-Bonded Liquid Crystals Formed Between Citric Acid and p- n-(Octyloxy)Benzoic Acid

Science.gov (United States)

Sundaram, S.; Subhasri, P.; Rajasekaran, T. R.; Jayaprakasam, R.; Senthil, T. S.; Vijayakumar, V. N.

2017-08-01

Hydrogen-bonded liquid crystal (HBLC) is synthesized from citric acid (CA) and 4-(octyloxy)benzoic acid (8OBA) with different mole ratios. Fourier transform infrared spectroscopy (FT-IR) confirms the presence of hydrogen bond between CA and 8OBA. Nuclear magnetic resonance (NMR) spectroscopic studies validate the intermolecular complementary, cyclic type of hydrogen bond, and molecular environment in the designed HBLC complex. Powder X-ray diffraction analysis reveals the monoclinic nature of liquid crystal complex in solid phase. Liquid crystal parameters such as phase transition temperature and enthalpy values for the corresponding mesogenic phases are investigated using a polarizing optical microscope (POM) and differential scanning calorimetry (DSC). It is observed that the change in chain length and steric hindrance while increasing the mole ratio in HBLC complex induces a new smectic X (Sm X) along with higher-order smectic G (Sm G) phases by quenching of smectic C (Sm C). From the experimental observations, induced Sm X phase has been identified as a finger print texture. Also, Sm G is a multi-colored mosaic texture in 1:1, 1:2, and 1:3 mol ratios. The optical tilt angle, thermal stability factor, and enhanced thermal span width of CA + 8OBA complex are discussed.

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

Science.gov (United States)

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

2007-04-01

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

Neutron spin echo scattering angle measurement (SESAME)

International Nuclear Information System (INIS)

Pynn, R.; Fitzsimmons, M.R.; Fritzsche, H.; Gierlings, M.; Major, J.; Jason, A.

2005-01-01

We describe experiments in which the neutron spin echo technique is used to measure neutron scattering angles. We have implemented the technique, dubbed spin echo scattering angle measurement (SESAME), using thin films of Permalloy electrodeposited on silicon wafers as sources of the magnetic fields within which neutron spins precess. With 30-μm-thick films we resolve neutron scattering angles to about 0.02 deg. with neutrons of 4.66 A wavelength. This allows us to probe correlation lengths up to 200 nm in an application to small angle neutron scattering. We also demonstrate that SESAME can be used to separate specular and diffuse neutron reflection from surfaces at grazing incidence. In both of these cases, SESAME can make measurements at higher neutron intensity than is available with conventional methods because the angular resolution achieved is independent of the divergence of the neutron beam. Finally, we discuss the conditions under which SESAME might be used to probe in-plane structure in thin films and show that the method has advantages for incident neutron angles close to the critical angle because multiple scattering is automatically accounted for

Effect of Silica fume and superplasticizer on steel-concrete bond

International Nuclear Information System (INIS)

Esfahani, M. R.

2001-01-01

This paper presents a study on the influence of silica fume and super plasticizer on bond strength. The study included tests of fifty short length pull-out specimens in five series. The effect of silica fume and super plasticizer on bond strength was evaluated separately by tests of specimens made of concretes with similar strengths but different admixtures. Test results showed that the addition of silica fume in the concrete mixture had not a negative effect on bond strength. Also, there was not a considerable decrease in bond strength of specimens made of concrete with super plasticizer. Comparing the measured bond strengths normalized with respect to the square root of the concrete compressive strength, it was seen that the normalized bond strength increased with the concrete strength. this result agrees with the model previously proposed by the author for local bond strength. For the specimens made of high strength concrete including silica fume and super plasticizer, the normalized bond strength did not increase with the concrete strength

Absolute and relative-rate measurement of the rate coefficient for reaction of perfluoro ethyl vinyl ether (C2F5OCF[double bond, length as m-dash]CF2) with OH.

Science.gov (United States)

Srinivasulu, G; Bunkan, A J C; Amedro, D; Crowley, J N

2018-01-31

The rate coefficient (k 1 ) for the reaction of OH radicals with perfluoro ethyl vinyl ether (PEVE, C 2 F 5 OCF[double bond, length as m-dash]CF 2 ) has been measured as a function of temperature (T = 207-300 K) using the technique of pulsed laser photolysis with detection of OH by laser-induced fluorescence (PLP-LIF) at pressures of 50 or 100 Torr N 2 bath gas. In addition, the rate coefficient was measured at 298 K and in one atmosphere of air by the relative-rate technique with loss of PEVE and reference reactant monitored in situ by IR absorption spectroscopy. The rate coefficient has a negative temperature dependence which can be parameterized as: k 1 (T) = 6.0 × 10 -13  exp[(480 ± 38/T)] cm 3 molecule -1 s -1 and a room temperature value of k 1 (298 K) = (3.0 ± 0.3) × 10 -12 cm 3 molecule -1 s -1 . Highly accurate rate coefficients from the PLP-LIF experiments were achieved by optical on-line measurements of PEVE and by performing the measurements at two different apparatuses. The large rate coefficient and the temperature dependence indicate that the reaction proceeds via OH addition to the C[double bond, length as m-dash]C double bond, the high pressure limit already being reached at 50 Torr N 2 . Based on the rate coefficient and average OH levels, the atmospheric lifetime of PEVE was estimated to be a few days.

Ocular Biometrics of Myopic Eyes With Narrow Angles.

Science.gov (United States)

Chong, Gabriel T; Wen, Joanne C; Su, Daniel Hsien-Wen; Stinnett, Sandra; Asrani, Sanjay

2016-02-01

The purpose of this study was to compare the ocular biometrics between myopic patients with and without narrow angles. Patients with a stable myopic refraction (myopia worse than -1.00 D spherical equivalent) were prospectively recruited. Angle status was assessed using gonioscopy and biometric measurements were performed using an anterior segment optical coherence tomography and an IOLMaster. A total of 29 patients (58 eyes) were enrolled with 13 patients (26 eyes) classified as having narrow angles and 16 patients (32 eyes) classified as having open angles. Baseline demographics of age, sex, and ethnicity did not differ significantly between the 2 groups. The patients with narrow angles were on average older than those with open angles but the difference did not reach statistical significance (P=0.12). The central anterior chamber depth was significantly less in the eyes with narrow angles (P=0.05). However, the average lens thickness, although greater in the eyes with narrow angles, did not reach statistical significance (P=0.10). Refractive error, axial lengths, and iris thicknesses did not differ significantly between the 2 groups (P=0.32, 0.47, 0.15). Narrow angles can occur in myopic eyes. Routine gonioscopy is therefore recommended for all patients regardless of refractive error.

Repeated bonding of fixed retainer increases the risk of enamel fracture.

Science.gov (United States)

Chinvipas, Netrporn; Hasegawa, Yuh; Terada, Kazuto

2014-01-01

The aim of this study was to investigate the influences of repeated bonding, using 2 different orthodontic adhesive systems, on the shear bond strength (SBS) and the enamel surface morphology. Sixty premolars were divided into 2 groups (n = 30), and either Transbond XT (T group) or Fuji Ortho LC (F group) adhesives were used. SBS was measured 24 h after bonding, using a universal testing machine. Then, the enamel surfaces were investigated and the mode of failure was described using adhesive remnant index (ARI) scores. After each debonding, 10 teeth from each group were examined by scanning electron microscopy to determine the penetration of adhesives, the length of resin tags, and the state of the enamel surface. The other teeth were subjected to two more bonding/debonding procedures. In T group, the second debonding sequences had significantly higher bond strengths than the other sequences. The length of resin tags was greatest in the second debonding sequence, although there was no significant difference. In F group, the SBS increased with further rebonding and the failure mode tended towards cohesive failure. In both groups, the ARI scores increased with rebonding. Enamel loss could have occurred with both adhesives, although the surfaces appeared unchanged to the naked eye. From this study, we suggest that enamel damage caused by repeated bonding is of concern. To prevent bond failure, we should pay attention to the adhesion method used for bondable retainers.

Validation of hamstrings musculoskeletal modeling by calculating peak hamstrings length at different hip angles

NARCIS (Netherlands)

van der Krogt, M.M.; Doorenbosch, C.A.M.; Harlaar, J.

2008-01-01

Accurate estimates of hamstrings lengths are useful, for example, to facilitate planning for surgical lengthening of the hamstrings in patients with cerebral palsy. In this study, three models used to estimate hamstrings length (M1: Delp, M2: Klein Horsman, M3: Hawkins and Hull) were evaluated. This

Electronic properties of interfaces produced by silicon wafer hydrophilic bonding

Energy Technology Data Exchange (ETDEWEB)

Trushin, Maxim

2011-07-15

The thesis presents the results of the investigations of electronic properties and defect states of dislocation networks (DNs) in silicon produced by wafers direct bonding technique. A new insight into the understanding of their very attractive properties was succeeded due to the usage of a new, recently developed silicon wafer direct bonding technique, allowing to create regular dislocation networks with predefined dislocation types and densities. Samples for the investigations were prepared by hydrophilic bonding of p-type Si (100) wafers with same small misorientation tilt angle ({proportional_to}0.5 ), but with four different twist misorientation angles Atw (being of < , 3 , 6 and 30 , respectively), thus giving rise to the different DN microstructure on every particular sample. The main experimental approach of this work was the measurements of current and capacitance of Schottky diodes prepared on the samples which contained the dislocation network at a depth that allowed one to realize all capabilities of different methods of space charge region spectroscopy (such as CV/IV, DLTS, ITS, etc.). The key tasks for the investigations were specified as the exploration of the DN-related gap states, their variations with gradually increasing twist angle Atw, investigation of the electrical field impact on the carrier emission from the dislocation-related states, as well as the establishing of the correlation between the electrical (DLTS), optical (photoluminescence PL) and structural (TEM) properties of DNs. The most important conclusions drawn from the experimental investigations and theoretical calculations can be formulated as follows: - DLTS measurements have revealed a great difference in the electronic structure of small-angle (SA) and large-angle (LA) bonded interfaces: dominating shallow level and a set of 6-7 deep levels were found in SA-samples with Atw of 1 and 3 , whereas the prevalent deep levels - in LA-samples with Atw of 6 and 30 . The critical twist

In situ ultra-small-angle X-ray scattering study under uniaxial stretching of colloidal crystals prepared by silica nanoparticles bearing hydrogen-bonding polymer grafts

Directory of Open Access Journals (Sweden)

Ryohei Ishige

2016-05-01

Full Text Available A molded film of single-component polymer-grafted nanoparticles (SPNP, consisting of a spherical silica core and densely grafted polymer chains bearing hydrogen-bonding side groups capable of physical crosslinking, was investigated by in situ ultra-small-angle X-ray scattering (USAXS measurement during a uniaxial stretching process. Static USAXS revealed that the molded SPNP formed a highly oriented twinned face-centered cubic (f.c.c. lattice structure with the [11−1] plane aligned nearly parallel to the film surface in the initial state. Structural analysis of in situ USAXS using a model of uniaxial deformation induced by rearrangement of the nanoparticles revealed that the f.c.c. lattice was distorted in the stretching direction in proportion to the macroscopic strain until the strain reached 35%, and subsequently changed into other f.c.c. lattices with different orientations. The lattice distortion and structural transition behavior corresponded well to the elastic and plastic deformation regimes, respectively, observed in the stress–strain curve. The attractive interaction of the hydrogen bond is considered to form only at the top surface of the shell and then plays an effective role in cross-linking between nanoparticles. The rearrangement mechanism of the nanoparticles is well accounted for by a strong repulsive interaction between the densely grafted polymer shells of neighboring particles.

Flexure mechanism-based parallelism measurements for chip-on-glass bonding

International Nuclear Information System (INIS)

Jung, Seung Won; Yun, Won Soo; Jin, Songwan; Jeong, Young Hun; Kim, Bo Sun

2011-01-01

Recently, liquid crystal displays (LCDs) have played vital roles in a variety of electronic devices such as televisions, cellular phones, and desktop/laptop monitors because of their enhanced volume, performance, and functionality. However, there is still a need for thinner LCD panels due to the trend of miniaturization in electronic applications. Thus, chip-on-glass (COG) bonding has become one of the most important aspects in the LCD panel manufacturing process. In this study, a novel sensor was developed to measure the parallelism between the tooltip planes of the bonding head and the backup of the COG main bonder, which has previously been estimated by prescale pressure films in industry. The sensor developed in this study is based on a flexure mechanism, and it can measure the total pressing force and the inclination angles in two directions that satisfy the quantitative definition of parallelism. To improve the measurement accuracy, the sensor was calibrated based on the estimation of the total pressing force and the inclination angles using the least-squares method. To verify the accuracy of the sensor, the estimation results for parallelism were compared with those from prescale pressure film measurements. In addition, the influence of parallelism on the bonding quality was experimentally demonstrated. The sensor was successfully applied to the measurement of parallelism in the COG-bonding process with an accuracy of more than three times that of the conventional method using prescale pressure films

Tension-referenced measures of gastrocnemius slack length and stiffness in Parkinson's disease.

Science.gov (United States)

Tan, Benedict; Double, Kay L; Burne, John; Diong, Joanna

2016-12-01

It is not known how passive muscle length and stiffness contribute to rigidity in Parkinson's disease. The objective of this study was to compare passive gastrocnemius muscle-tendon slack length and stiffness at known tension in Parkinson's disease subjects with ankle rigidity and in able-bodied people. Passive ankle torque-angle curves were obtained from 15 Parkinson's disease subjects with rigidity and 15 control subjects. Torque-angle data were used to derive passive gastrocnemius length-tension data and calculate slack length and stiffness of the gastrocnemius muscle. Between-group comparisons were made with linear models. Gastrocnemius muscle-tendon slack lengths (adjusted between-group difference, 0.01 m; 95% CI, -0.02 to 0.04 m; P = 0.37) and stiffness (adjusted between-group difference, 15.7 m -1 ; 95% CI, -8.5 to 39.9 m -1 ; P = 0.19) were not significantly different between groups. Parkinson's disease subjects with ankle rigidity did not have significantly shorter or stiffer gastrocnemius muscles compared with control subjects. © 2016 International Parkinson and Movement Disorder Society. © 2016 International Parkinson and Movement Disorder Society.

Ultrashort Channel Length Black Phosphorus Field-Effect Transistors.

Science.gov (United States)

Miao, Jinshui; Zhang, Suoming; Cai, Le; Scherr, Martin; Wang, Chuan

2015-09-22

This paper reports high-performance top-gated black phosphorus (BP) field-effect transistors with channel lengths down to 20 nm fabricated using a facile angle evaporation process. By controlling the evaporation angle, the channel length of the transistors can be reproducibly controlled to be anywhere between 20 and 70 nm. The as-fabricated 20 nm top-gated BP transistors exhibit respectable on-state current (174 μA/μm) and transconductance (70 μS/μm) at a VDS of 0.1 V. Due to the use of two-dimensional BP as the channel material, the transistors exhibit relatively small short channel effects, preserving a decent on-off current ratio of 10(2) even at an extremely small channel length of 20 nm. Additionally, unlike the unencapsulated BP devices, which are known to be chemically unstable in ambient conditions, the top-gated BP transistors passivated by the Al2O3 gate dielectric layer remain stable without noticeable degradation in device performance after being stored in ambient conditions for more than 1 week. This work demonstrates the great promise of atomically thin BP for applications in ultimately scaled transistors.

Fusion bonding of Si wafers investigated by x ray diffraction

DEFF Research Database (Denmark)

Weichel, Steen; Grey, Francois; Rasmussen, Kurt

2000-01-01

The interface structure of bonded Si(001) wafers with twist angle 6.5 degrees is studied as a function of annealing temperature. An ordered structure is observed in x-ray diffraction by monitoring a satellite reflection due to the periodic modulation near the interface, which results from...

Noble gas bond and the behaviour of XeO3 under pressure.

Science.gov (United States)

Hou, Chunju; Wang, Xianlong; Botana, Jorge; Miao, Maosheng

2017-10-18

Over the past few decades, the concept of hydrogen bonds, in which hydrogen is electrophilic, has been extended to halogen bonds, chalcogen bonds and pnicogen bonds. Herein, we show that such a non-covalent bonding also exists in noble gas compounds. Using first principles calculations, we illustrate the OXe-O bond in molecular crystal XeO 3 and its effect on the behavior of this compound under pressure. Our calculations show that the covalent Xe-O bond lengths were elongated with increasing pressure and correspondingly the Xe-O stretching vibration frequencies were red shifted, which is similar to the change of H-bonds under pressure. The OXe-O bond and related hopping of O between neighboring Xe sites also correspond to the structural changes in the XeO 3 compounds at about 2 GPa. Our study extends the concept of hydrogen bonding to include all p-block elements and show a new bonding type for Noble gas elements in which it acts as an electrophilic species.

Incident angle dependence of reactions between graphene and hydrogen atom by molecular dynamics simulation

International Nuclear Information System (INIS)

Saito, Seiki; Nakamura, Hiroaki; Ito, Atsushi

2010-01-01

Incident angle dependence of reactions between graphene and hydrogen atoms are obtained qualitatively by classical molecular dynamics simulation under the NVE condition with modified Brenner reactive empirical bond order (REBO) potential. Chemical reaction depends on two parameters, i.e., polar angle θ and azimuthal angle φ of the incident hydrogen. From the simulation results, it is found that the reaction rates strongly depend on polar angle θ. Reflection rate becomes larger with increasing θ, and the θ dependence of adsorption rate is also found. The θ dependence is caused by three dimensional structure of the small potential barrier which covers adsorption sites. φ dependence of penetration rate is also found for large θ. (author)

Unusual bonding and properties in main group element chemistry: rational synthesis, characterization, and experimental electron density determination of mixed-valent tetraphosphetes.

Science.gov (United States)

Breuers, Verena; Lehmann, Christian W; Frank, Walter

2015-03-16

Five dispirocyclic λ(3),λ(5)-tetraphosphetes [{R2Si(NR(1))(NR(2))P2}2] (R(1) = R(2) and R(1) ≠ R(2)) are easily prepared in almost quantitative yields via photolysis of the respective bis(trimethylsilyl)phosphanyldiazaphosphasiletidines with intense visible light. These deep-yellow low-coordinate phosphorus compounds can be considered as the first higher congeners of the well-known cyclodiphosphazenes. The tetraphosphetes are remarkably stable in air and show unexpected molecular properties related to the unique bonding situation of the central four-π-electron four-membered phosphorus ring. The extent of rhombic distortion of the central P4 ring is remarkable due to an unusually acute angle at the σ(2)-phosphorus atoms. All of the P-P bonds are approximately equal in length. The distances are in the middle of the range given by phosphorus single and double bonds. The anisotropic absorption of visible light that can easily be observed in the case of the yellow/colorless dichroic crystals of [{Me2Si(NtBu)(NtBu)P2}2] and the exceptional (31)P NMR chemical shift of the σ(2)-phosphorus atoms are the most remarkable features of the λ(3),λ(5)-tetraphosphetes. In the case of [{Me2Si(NtBu)(NtBu)P2}2], the Hansen-Coppens multipole model is applied to extract the electron density from high-resolution X-ray diffraction data obtained at 100 K. Static deformation density and topological analysis reveal a unique bonding situation in the central unsaturated P4 fragment characterized by polar σ-bonding, pronounced out-of-ring non-bonding lone pair density on the σ(2)-phosphorus atoms, and an additional non-classical three-center back-bonding contribution. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Fabrication and Characterization of Capacitive Micromachined Ultrasonic Transducers with Low-Temperature Wafer Direct Bonding

Directory of Open Access Journals (Sweden)

Xiaoqing Wang

2016-12-01

Full Text Available This paper presents a fabrication method of capacitive micromachined ultrasonic transducers (CMUTs by wafer direct bonding, which utilizes both the wet chemical and O2plasma activation processes to decrease the bonding temperature to 400 °C. Two key surface properties, the contact angle and surface roughness, are studied in relation to the activation processes, respectively. By optimizing the surface activation parameters, a surface roughness of 0.274 nm and a contact angle of 0° are achieved. The infrared images and static deflection of devices are assessed to prove the good bonding effect. CMUTs having silicon membranes with a radius of 60 μm and a thickness of 2 μm are fabricated. Device properties have been characterized by electrical and acoustic measurements to verify their functionality and thus to validate this low-temperature process. A resonant frequency of 2.06 MHz is obtained by the frequency response measurements. The electrical insertion loss and acoustic signal have been evaluated. This study demonstrates that the CMUT devices can be fabricated by low-temperature wafer direct bonding, which makes it possible to integrate them directly on top of integrated circuit (IC substrates.

Making a robust carbon-cobalt(III) bond

DEFF Research Database (Denmark)

Larsen, Erik; Madsen, Anders Østergaard; Kofod, Pauli

2009-01-01

The coordination ion with a well-characterized carbon-cobalt(III) bond, the (1,4,7-triazacyclononane)(1,6-diamino-3-thia-4-hexanido)cobalt(III) dication, [Co(tacn)(C-aeaps)](2+) (aeaps, for aminoethylaminopropylsulfide), has been reacted with iodomethane, and the S-methyl thionium derivative has...... been isolated. The crystal structure of the resulting [Co(tacn)(C-aeaps-SCH(3))]Br(3) x 3 H(2)O at 122 K has been determined by X-ray diffraction techniques to verify the structure. The crystal structure determination shows that the carbon-cobalt bond length is even shorter (2.001(4) A) than in [Co......(tacn)(C-aeaps)](2+) participates in bonding to cobalt(III), having implications for the transformation between the carbon- and sulfur-bound forms of the aeaps ligand....

A theoretical perspective of the nature of hydrogen-bond types - the atoms in molecules approach

Science.gov (United States)

Vijaya Pandiyan, B.; Kolandaivel, P.; Deepa, P.

2014-06-01

Hydrogen bonds and their strength were analysed based on their X-H proton-donor bond properties and the parameters of the H-Y distance (Y proton acceptor). Strong, moderate and weak interactions in hydrogen-bond types were verified through the proton affinities of bases (PA), deprotanation enthalpies of acids (DPE) and the chemical shift (σ). The aromaticity and anti-aromaticity were analysed by means of the NICS (0) (nucleus-independent chemical shift), NICS (1) and ΔNICS (0), ΔNICS (1) of hydrogen-bonded molecules. The strength of a hydrogen bond depends on the capacity of hydrogen atom engrossing into the electronegative acceptor atom. The correlation between the above parameters and their relations were discussed through curve fitting. Bader's theory of atoms in molecules has been applied to estimate the occurrence of hydrogen bonds through eight criteria reported by Popelier et al. The lengths and potential energy shifts have been found to have a strong negative linear correlation, whereas the lengths and Laplacian shifts have a strong positive linear correlation. This study illustrates the common factors responsible for strong, moderate and weak interactions in hydrogen-bond types.

Effect of Oxygen Inhibition Layer of Universal Adhesives on Enamel Bond Fatigue Durability and Interfacial Characteristics With Different Etching Modes.

Science.gov (United States)

Ouchi, H; Tsujimoto, A; Nojiri, K; Hirai, K; Takamizawa, T; Barkmeier, W W; Latta, M A; Miyazaki, M

The purpose of this study was to evaluate the effect of the oxygen inhibition layer of universal adhesive on enamel bond fatigue durability and interfacial characteristics with different etching modes. The three universal adhesives used were Scotchbond Universal Adhesive (3M ESPE, St Paul, MN, USA), Adhese Universal (Ivoclar Vivadent, Schaan, Lichtenstein), and G-Premio Bond (GC, Tokyo, Japan). The initial shear bond strength and shear fatigue strength to enamel was determined in the presence and absence of the oxygen inhibition layer, with and without phosphoric acid pre-etching. The water contact angle was also measured in all groups using the sessile drop method. The enamel bonding specimens with an oxygen inhibition layer showed significantly higher (padhesive type and etching mode. Moreover, the water contact angles on the specimens with an oxygen inhibition layer were significantly lower (puniversal adhesives significantly increases the enamel bond fatigue durability and greatly changes interfacial characteristics, suggesting that the bond fatigue durability and interfacial characteristics of these adhesives strongly rely on its presence.

Study of the Inception Length of Flow over Stepped Spillway Models ...

African Journals Online (AJOL)

The results showed that the inception (development) length increases as the unit discharge increases and it decreases with an increase in both stepped roughness height and chute angle. The ratio of the development length, in this study, to that of Bauer's was found to be 4:5. Finally, SMM-5 produced the least velocity of ...

Universal shift of the Brewster angle and disorder-enhanced delocalization of p waves in stratified random media.

Science.gov (United States)

Lee, Kwang Jin; Kim, Kihong

2011-10-10

We study theoretically the propagation and the Anderson localization of p-polarized electromagnetic waves incident obliquely on randomly stratified dielectric media with weak uncorrelated Gaussian disorder. Using the invariant imbedding method, we calculate the localization length and the disorder-averaged transmittance in a numerically precise manner. We find that the localization length takes an extremely large maximum value at some critical incident angle, which we call the generalized Brewster angle. The disorder-averaged transmittance also takes a maximum very close to one at the same incident angle. Even in the presence of an arbitrarily weak disorder, the generalized Brewster angle is found to be substantially different from the ordinary Brewster angle in uniform media. It is a rapidly increasing function of the average dielectric permittivity and approaches 90° when the average relative dielectric permittivity is slightly larger than two. We make a remarkable observation that the dependence of the generalized Brewster angle on the average dielectric permittivity is universal in the sense that it is independent of the strength of disorder. We also find, surprisingly, that when the average relative dielectric permittivity is less than one and the incident angle is larger than the generalized Brewster angle, both the localization length and the disorder-averaged transmittance increase substantially as the strength of disorder increases in a wide range of the disorder parameter. In other words, the Anderson localization of incident p waves can be weakened by disorder in a certain parameter regime.

Driving force for hydrophobic interaction at different length scales.

Science.gov (United States)

Zangi, Ronen

2011-03-17

We study by molecular dynamics simulations the driving force for the hydrophobic interaction between graphene sheets of different sizes down to the atomic scale. Similar to the prediction by Lum, Chandler, and Weeks for hard-sphere solvation [J. Phys. Chem. B 1999, 103, 4570-4577], we find the driving force to be length-scale dependent, despite the fact that our model systems do not exhibit dewetting. For small hydrophobic solutes, the association is purely entropic, while enthalpy favors dissociation. The latter is demonstrated to arise from the enhancement of hydrogen bonding between the water molecules around small hydrophobes. On the other hand, the attraction between large graphene sheets is dominated by enthalpy which mainly originates from direct solute-solute interactions. The crossover length is found to be inside the range of 0.3-1.5 nm(2) of the surface area of the hydrophobe that is eliminated in the association process. In the large-scale regime, different thermodynamic properties are scalable with this change of surface area. In particular, upon dimerization, a total and a water-induced stabilization of approximately 65 and 12 kJ/mol/nm(2) are obtained, respectively, and on average around one hydrogen bond is gained per 1 nm(2) of graphene sheet association. Furthermore, the potential of mean force between the sheets is also scalable except for interplate distances smaller than 0.64 nm which corresponds to the region around the barrier for removing the last layer of water. It turns out that, as the surface area increases, the relative height of the barrier for association decreases and the range of attraction increases. It is also shown that, around small hydrophobic solutes, the lifetime of the hydrogen bonds is longer than in the bulk, while around large hydrophobes it is the same. Nevertheless, the rearrangement of the hydrogen-bond network for both length-scale regimes is slower than in bulk water. © 2011 American Chemical Society

Widening of the femoral proximal diaphysis--metaphysis angle in fetuses with achondroplasia.

Science.gov (United States)

Khalil, A; Morales-Roselló, J; Morlando, M; Bhide, A; Papageorghiou, A; Thilaganathan, B

2014-07-01

It has recently been reported that fetuses with achondroplasia have a wider than expected femoral proximal diaphysis-metaphysis angle (femoral angle). The aim of this case-control study was to investigate this finding. Cases with confirmed achondroplasia (n = 6), small-for-gestational-age fetuses (n = 70) and a group of normal fetuses (n = 377) were included in this study. The ultrasound image of the femur was examined by two independent experienced observers blinded to the diagnosis, who measured the femoral angle. These values were converted into multiples of the expected median (MoM), after adjustment for gestational age and femur length. Prevalence of various prenatal ultrasound signs of achondroplasia was determined in affected fetuses. Intra- and interobserver agreement of measurement of femoral angle was assessed using 95% limits of agreement and kappa statistics. The femoral angle can be measured accurately by ultrasound, and increases with both increasing gestational age and increasing femur length. The femoral angle-MoM was significantly higher in fetuses with achondroplasia than in the control group (1.36 vs 1.00 MoM, P achondroplasia (83.3%), which was the most consistent finding other than shortening of the long bones. The femoral angle is wider in fetuses with achondroplasia. This new ultrasound sign appears promising as an additional discriminatory marker when clinicians are faced with a case of short long bones in the third trimester. Copyright © 2014 ISUOG. Published by John Wiley & Sons Ltd.

Theoretical determination of molecular structure and conformation. 20. Reevaluation of the strain energies of cyclopropane and cyclobutane - CC and CH bond energies, 1,3 interactions, and sigma-aromaticity

Energy Technology Data Exchange (ETDEWEB)

Cremer, D.; Gauss, J.

1986-11-26

In order to rationalize the striking similarity of the strain energies (SE) of cyclopropane (1, 28 kcal/mol) and cyclobutane (2, 27 kcal/mol), the energetic consequences of Pitzer strain, Baeyer strain, hybridization effects (CH bond strengthening), Dunitz-Schomaker strain (1,3 CC interactions), and bond stretching effects have been quantitatively assessed at the HF/6-31G** level of theory. Calculations have been based on chemically meaningful definitions of bond length, bond angle, bond energy, and bending force constant in strained molecules. Results reveal that Pitzer strain in both 1 and 2 is just 4 kcal/mol and that CH bond strengthening stabilizes 1 by 6 kcal/mol (2 by 3 kcal/mol), far less than has been assumed previously. The calculated Baeyer strain of 1 and 2 is 41 and 13 kcal/mol, respectively. SE(1) and SE(2) can only be compared if a correction term of 9 kcal/mol due to Dunitz-Schomaker strain (present in 2, but absent in 1) is taken into account. The analysis of the various energy contributions to the SEs of 1 and 2 reveals that 1 is stabilized by at least 17 kcal/mol. Both MO and electron density analysis suggest that 1 is totally different from the other cycloalkanes in being stabilized by 3-center 2-electron delocalization. sigma-Electrons are delocalized in the surface of the three-membered ring, a phenomenon which may be described by the term sigma-aromaticity.

Ray-tracing studies for a whole-viewing-angle retroreflector

International Nuclear Information System (INIS)

Yang, B.; Friedsam, H.

2000-01-01

The APS Survey and Alignment team uses LEICA laser trackers for the majority of their alignment tasks. These instruments utilize several different retroreflectors for tracking the path of the laser interferometer. Currently in use are open-air corner cubes with an acceptance angle of ±20 degree, corner cube prisms with an acceptance angle of ±50degree, and a Cat's eye with an acceptance angle of ±60degree. Best measurement results can be achieved by using an open-air corner cube that eliminates the need for the laser beam to travel through a different medium before it returns to the instrument detector. However, the trade off is a small acceptance angle. In order to overcome the limitations of the small acceptance angles, Takatsuji et al. has proposed the creation of a full-viewing-angle retroreflector. Based on the notion that the radius R 1 of a common Cat's eye is proportional to R 2 , one can write: R 1 = (n minus 1)R 2 . In the case that n, the refractive index of glass, equals 2, the radii R 1 and R 2 are identical, and one can create a solid sphere Cat's eye. This design has the advantages that no adhesives are used to bond the two hemispheres together, misalignments between the hemispheres are not an issue, and most importantly, larger acceptance angles are possible. This paper shows the results of their ray tracing calculations characterizing the geometrical optics

Chemical Speciation and Bond Lengths of Organic Solutes by Core-Level Spectroscopy: pH and Solvent Influence on p-Aminobenzoic Acid.

Science.gov (United States)

Stevens, Joanna S; Gainar, Adrian; Suljoti, Edlira; Xiao, Jie; Golnak, Ronny; Aziz, Emad F; Schroeder, Sven L M

2015-05-04

Through X-ray absorption and emission spectroscopies, the chemical, electronic and structural properties of organic species in solution can be observed. Near-edge X-ray absorption fine structure (NEXAFS) and resonant inelastic X-ray scattering (RIXS) measurements at the nitrogen K-edge of para-aminobenzoic acid reveal both pH- and solvent-dependent variations in the ionisation potential (IP), 1s→π* resonances and HOMO-LUMO gap. These changes unequivocally identify the chemical species (neutral, cationic or anionic) present in solution. It is shown how this incisive chemical state sensitivity is further enhanced by the possibility of quantitative bond length determination, based on the analysis of chemical shifts in IPs and σ* shape resonances in the NEXAFS spectra. This provides experimental access to detecting even minor variations in the molecular structure of solutes in solution, thereby providing an avenue to examining computational predictions of solute properties and solute-solvent interactions. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Electronic and structural investigation of buckled antimonene using ...

Indian Academy of Sciences (India)

Md Shahzad Khan

2017-06-20

Jun 20, 2017 ... 1Advanced Materials Research Group, CNT Lab, ABV-Indian Institute of ... Geometrical parameters such as bond length and bond angle are very close to the ... Electronic indirect band gap of 1.61 eV is observed for the ...

Crystal structure of isomeric boron difluoride acetylnaphtholates

International Nuclear Information System (INIS)

Bukvetskij, B.V.; Fedorenko, E.V.; Mirochnik, A.G.; Karasev, V.E.

2006-01-01

Crystal structures of luminescent isomeric acetylnaphtholates of boron difluoride are investigated. Full X-ray structural analysis is done at 293 K. Coordinated of atoms, bond angles, bond lengths, interatomic distances are determined. Results of comparative evaluations of the isomers are represented [ru

The analysis of projected fission track lengths

International Nuclear Information System (INIS)

Laslett, G.M.; Galbraith, R.F.; Green, P.F.

1994-01-01

This article deals with the question of how features of the thermal history can be estimated from projected track length measurements, i.e. lengths of the remaining parts of tracks that have intersected a surface, projected onto that surface. The appropriate mathematical theory is described and used to provide a sound basis both for understanding the nature of projected length measurements and for analysing observed data. The estimation of thermal history parameters corresponding to the current temperature, the maximum palaeotemperature and the time since cooling, is studied using laboratory data and simulations. In general the information contained in projected track lengths and angles is fairly limited, compared, for example, with that from a much smaller number of confined tracks, though we identify some circumstances when such measurements may be useful. Also it is not straightforward to extract the information and simple ad hoc estimation methods are generally inadequate. (author)

Variable angle asymmetric cut monochromator

International Nuclear Information System (INIS)

Smither, R.K.; Fernandez, P.B.

1993-09-01

A variable incident angle, asymmetric cut, double crystal monochromator was tested for use on beamlines at the Advanced Photon Source (APS). For both undulator and wiggler beams the monochromator can expand area of footprint of beam on surface of the crystals to 50 times the area of incident beam; this will reduce the slope errors by a factor of 2500. The asymmetric cut allows one to increase the acceptance angle for incident radiation and obtain a better match to the opening angle of the incident beam. This can increase intensity of the diffracted beam by a factor of 2 to 5 and can make the beam more monochromatic, as well. The monochromator consists of two matched, asymmetric cut (18 degrees), silicon crystals mounted so that they can be rotated about three independent axes. Rotation around the first axis controls the Bragg angle. The second rotation axis is perpendicular to the diffraction planes and controls the increase of the area of the footprint of the beam on the crystal surface. Rotation around the third axis controls the angle between the surface of the crystal and the wider, horizontal axis for the beam and can make the footprint a rectangle with a minimum. length for this area. The asymmetric cut is 18 degrees for the matched pair of crystals, which allows one to expand the footprint area by a factor of 50 for Bragg angles up to 19.15 degrees (6 keV for Si[111] planes). This monochromator, with proper cooling, will be useful for analyzing the high intensity x-ray beams produced by both undulators and wigglers at the APS

Analyses of Non-bonding Length, Partial Atomics Charge and Electrostatic Energy from Molecular Dynamics Simulation of Phospholipase A2 – Substrate

Directory of Open Access Journals (Sweden)

Nirwan Syarif

2016-11-01

Full Text Available This paper reports molecular dynamics simulation of phospholipase A2 (PLA2– substrate that has been done. Non-bonding length, partial atomic charge and electrostatic energy were used to evaluation the interaction between PLA2 and substrate. The research was subjected for three types of PLA2 of different sources, i.e, homo sapien, bovinus and porcinus, by using computer files of their molecular structures. The files with code 3elo, 1bp2, dan 1y6o were downloaded from protein data bank. Substrate structure can be found in 1y60 and was separated from its enzyme structure and docked into two other PLA2 structures for simulation purpose. Molecular dynamics simulations were done for 30000 steps with constant in number of molecules, volume and temperature (NVT. The results showed the existing of flip-flop mechanism as basic feature of PLA2 – substrate reactions. Interaction length analysis results indicated the presence of water molecules on the structures of 1bp2 and 3elo at the time of the simulation was completed. The existence of aspagine at the reaction site confirmed the theory that this amino acid is responsible for the survival of the reaction. the electrostatic energy increased substantially in the interaction after homo sapien PLA2 (3elo and Bovinus (1bp2 with the substrate. Inverse effect took place in the PLA porcinus (1y6o.

Occurrence of protein disulfide bonds in different domains of life: a comparison of proteins from the Protein Data Bank.

Science.gov (United States)

Bošnjak, I; Bojović, V; Šegvić-Bubić, T; Bielen, A

2014-03-01

Disulfide bonds (SS bonds) are important post-translational modifications of proteins. They stabilize a three-dimensional (3D) structure (structural SS bonds) and also have the catalytic or regulatory functions (redox-active SS bonds). Although SS bonds are present in all groups of organisms, no comparative analyses of their frequency in proteins from different domains of life have been made to date. Using the Protein Data Bank, the number and subcellular locations of SS bonds in Archaea, Bacteria and Eukarya have been compared. Approximately three times higher frequency of proteins with SS bonds in eukaryotic secretory organelles (e.g. endoplasmic reticulum) than in bacterial periplasmic/secretory pathways was calculated. Protein length also affects the SS bond frequency: the average number of SS bonds is positively correlated with the length for longer proteins (>200 amino acids), while for the shorter and less stable proteins (proteins (250-350 amino acids) indicated a high number of SS bonds only in Archaea which could be explained by the need for additional protein stabilization in hyperthermophiles. The results emphasize higher capacity for the SS bond formation and isomerization in Eukarya when compared with Archaea and Bacteria.

A dense and strong bonding collagen film for carbon/carbon composites

Energy Technology Data Exchange (ETDEWEB)

Cao, Sheng; Li, Hejun, E-mail: lihejun@nwpu.edu.cn; Li, Kezhi; Lu, Jinhua; Zhang, Leilei

2015-08-30

Graphical abstract: - Highlights: • Significantly enhancement of biocompatibility on C/C composites by preparing a collagen film. • The dense and continuous collagen film had a strong bonding strength with C/C composites after dehydrathermal treatment (DHT) crosslink. • Numerous oxygen-containing functional groups formed on the surface of C/C composites without matrix damage. - Abstract: A strong bonding collagen film was successfully prepared on carbon/carbon (C/C) composites. The surface conditions of the modified C/C composites were detected by contact angle measurements, scanning electron microscope (SEM), X-ray photoelectron spectroscopy (XPS) and Raman spectra. The roughness, optical morphology, bonding strength and biocompatibility of collagen films at different pH values were detected by confocal laser scanning microscope (CLSM), universal test machine and cytology tests in vitro. After a 4-h modification in 30% H{sub 2}O{sub 2} solution at 100 °C, the contact angle on the surface of C/C composites was decreased from 92.3° to 65.3°. Large quantities of hydroxyl, carboxyl and carbonyl functional groups were formed on the surface of the modified C/C composites. Then a dense and continuous collagen film was prepared on the modified C/C substrate. Bonding strength between collagen film and C/C substrate was reached to 8 MPa level when the pH value of this collagen film was 2.5 after the preparing process. With 2-day dehydrathermal treatment (DHT) crosslinking at 105 °C, the bonding strength was increased to 12 MPa level. At last, the results of in vitro cytological test showed that this collagen film made a great improvement on the biocompatibility on C/C composites.

A dense and strong bonding collagen film for carbon/carbon composites

International Nuclear Information System (INIS)

Cao, Sheng; Li, Hejun; Li, Kezhi; Lu, Jinhua; Zhang, Leilei

2015-01-01

Graphical abstract: - Highlights: • Significantly enhancement of biocompatibility on C/C composites by preparing a collagen film. • The dense and continuous collagen film had a strong bonding strength with C/C composites after dehydrathermal treatment (DHT) crosslink. • Numerous oxygen-containing functional groups formed on the surface of C/C composites without matrix damage. - Abstract: A strong bonding collagen film was successfully prepared on carbon/carbon (C/C) composites. The surface conditions of the modified C/C composites were detected by contact angle measurements, scanning electron microscope (SEM), X-ray photoelectron spectroscopy (XPS) and Raman spectra. The roughness, optical morphology, bonding strength and biocompatibility of collagen films at different pH values were detected by confocal laser scanning microscope (CLSM), universal test machine and cytology tests in vitro. After a 4-h modification in 30% H 2 O 2 solution at 100 °C, the contact angle on the surface of C/C composites was decreased from 92.3° to 65.3°. Large quantities of hydroxyl, carboxyl and carbonyl functional groups were formed on the surface of the modified C/C composites. Then a dense and continuous collagen film was prepared on the modified C/C substrate. Bonding strength between collagen film and C/C substrate was reached to 8 MPa level when the pH value of this collagen film was 2.5 after the preparing process. With 2-day dehydrathermal treatment (DHT) crosslinking at 105 °C, the bonding strength was increased to 12 MPa level. At last, the results of in vitro cytological test showed that this collagen film made a great improvement on the biocompatibility on C/C composites

Charging and geometric effects on conduction through Anthracene molecular junctions

Science.gov (United States)

Kaur, Rupan Preet; Sawhney, Ravinder Singh; Engles, Derick

We studied the geometric effects on the charge transfer through the anthracenedithiol (ADT) molecular junction using density functional theory combined with the non-equilibrium Green’s function approach. Two major geometric aspects, bond length and bond angle, were moderated to optimize the electrical conduction. From the results established in this paper, we found that the electrical conduction can be tuned from 0.2 G0 to 0.9 G0 by varying the Au-S bond length, whereas the moderation of bonding angle assayed a minor change from 0.37 G0 to 0.47 G0. We attributed this escalating zero bias conductance to the increasing charge on the terminal sulfur atom of the ADT molecule, which increased the energy of the HOMO orbital towards Fermi level and exhibited a semi-metallic behaviour. Therefore, geometry plays a critical role in deciding the charge transport through the metal/molecule interface.

Structure and bonding in compounds containing the NpO2+ and NpO22+ ions

International Nuclear Information System (INIS)

Musikas, C.; Burns, J.H.

1975-01-01

Studies of oxo cations of Np(V) and Np(VI) were made on single crystals using X-ray diffraction and spectroscopic methods. Quantitative measurements of the geometry of the triatomic ion and its uranyl(VI) analog made it possible to assess the effects on bond lengths of the nature of equatorial secondary bonds, the change in valence from V to VI, and the actinide contraction. Absorption spectra showed marked changes in the solid state compared to the same ion in solution, especially anisotropy with crystal orientation (dichroism). The compounds analyzed were Na 4 NpO 2 (O 2 ) 3 .9H 2 O, Na 4 UO 2 (O 2 ) 3 .9H 2 O, K 4 NpO 2 (CO 3 ) 3 , and BaNpO 2 (H 3 C 2 O 2 ).2H 2 O. All actinyl ions were found to be linear. The largest difference in M=O bond lengths is between 1.776 in the compound having the relatively weak secondary linkage to carbonate, and 1.843 A in which the peroxide forms much stronger covalent bonds. Between compounds identical except for change of U to Np the M=O bond length contracts by only about 0.01 A. However an elongation of about 0.11A is observed when neptunium(VI) is reduced to neptunium(V) without change in the equatorial ligand. (U.S.)

Performance of various density functionals for the hydrogen bonds in DNA base pairs

NARCIS (Netherlands)

van der Wijst, T.; Fonseca Guerra, C.; Swart, M.; Bickelhaupt, F.M.

2006-01-01

We have investigated the performance of seven popular density functionals (B3LYP, BLYP, BP86, mPW, OPBE, PBE, PW91) for describing the geometry and stability of the hydrogen bonds in DNA base pairs. For the gas-phase situation, the hydrogen-bond lengths and strengths in the DNA pairs have been

A second polymorph of [1,2-bis(di-tert-butylphosphinoethane]dichloridoplatinum(II

Directory of Open Access Journals (Sweden)

William D. Jones

2008-03-01

Full Text Available The title complex, [PtCl2(C18H40P2], contains a PtII center in an approximately square-planar geometry [cis angle range = 88.09 (3–91.39 (3°; twist angle = 1.19 (5°]. The Pt—P bond lengths of 2.2536 (8 and 2.2513 (8 Å and the Pt—Cl bond lengths of 2.3750 (8 and 2.3588 (8 Å are normal. This crystal form is a polymorph of a structure reported previously [Harada, Kai, Yasuoka & Kasai (1976. Bull. Chem. Soc. Jpn, 49, 3472–3477].

Neutron diffraction studies of magnetic ordering in Ni-doped LaCoO{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Rajeevan, N.E. [Department of Physics, Z.G. College, Calicut 673014, Kerala (India); Kumar, Vinod; Kumar, Rajesh [Department of Physics, National Institute of Technology, Hamirpur 177005, Himachal Pradesh (India); Kumar, Ravi [Beant College of Engineering and Technology, Gurudaspur 143521, Punjab (India); Kaushik, S.D. [UGC-DAE CSR Mumbai Centre, R-5 Shed, BARC, Mumbai 400085, Maharashtra (India)

2015-11-01

Research in rare earth cobaltite has recently been intensified due to its fascinating magnetic properties. LaCoO{sub 3}, an important cobaltite, exhibits two prominent susceptibility features at ~90 K and 500 K in low field measurement. The magnetic behavior below 100 K is predominantly antiferromagnetic (AFM), but absence of pure AFM ordering and emergence of ferromagnetic coupling on further decreasing temperature made situation more intricate. The present work of studying the effect of Ni substitution at Co site in polycrystalline LaCo{sub 1−x}Ni{sub x}O{sub 3} (0≤x≤0.3) is motivated by the interesting changes in magnetic and electronic properties. For lucid understanding, temperature dependent neutron diffraction (ND) study was carried out. ND patterns fitted with rhombohedral structure in perovskite form with R-3c space group, elucidated information on phase purity. Further temperature dependent cell parameter, Co–O bond-length and Co–O–Co bond angle were calculated for the series of Ni doped LaCoO{sub 3}. The results are explained in terms of decrease in the crystal field energy which led to the transition of cobalt from low Spin (LS) state to intermediate spin state (IS). - Highlights: • Temperature dependent neutron diffraction (ND) on Ni doped LaCoO{sub 3} are studied. • Microscopic parameters (cell, bond length, bond angle etc.) are determined by ND. • Increase in Co–O bond length and decrease in Co–O–Co bond angle on Ni substitution. • Ionic radii of Co{sup +3} in IS state (0.56 Å) is larger than in LS state (0.54 Å). • Lattice expansion induced increase in Co–O length stabilizes Co{sup +3} in magnetic state.

A national facility for small angle neutron scattering

International Nuclear Information System (INIS)

Buyers, W.J.L.; Katsaras, J.; Mellors, W.; Potter, M.M.; Powell, B.M.; Rogge, R.B.; Root, J.H.; Tennant, D.C.; Tun, Z.

1995-01-01

A world-class small angle neutron scattering (SANS) facility is proposed for Canada. It will provide users from the fields of biology, chemistry, physics, materials science and engineering with a uniquely powerful tool for investigating microstructural properties whose length scales lie in the optical to atomic range. (author). 7 refs

A national facility for small angle neutron scattering

Energy Technology Data Exchange (ETDEWEB)

Buyers, W J.L.; Katsaras, J; Mellors, W; Potter, M M; Powell, B M; Rogge, R B; Root, J H; Tennant, D C; Tun, Z [Atomic Energy of Canada Ltd., Chalk River, ON (Canada). Chalk River Nuclear Labs.; Epand, R; Gaulin, B D [McMaster Univ., Hamilton, ON (Canada)

1995-09-15

A world-class small angle neutron scattering (SANS) facility is proposed for Canada. It will provide users from the fields of biology, chemistry, physics, materials science and engineering with a uniquely powerful tool for investigating microstructural properties whose length scales lie in the optical to atomic range. (author). 7 refs.

Fulltext PDF

Indian Academy of Sciences (India)

Unknown

Bile salt micelles. Small-angle neutron ... approach. 325. Cadmium. Can Co(II) or Cd(II) substitute for Zn(II) in zinc fingers? 35 ... Computer simulation study of water using a fluctuating charge ... chemical bond: “1/3” effect in the bond length of ...

Self-assembly of alkanethiolates directs sulfur bonding with GaAs(100)

Energy Technology Data Exchange (ETDEWEB)

Mancheno-Posso, Pablo; Muscat, Anthony J., E-mail: muscat@email.arizona.edu

2017-03-01

Highlights: • Alkanethiolate monolayers were formed on GaAs(100) using a 20 min liquid immersion. • The longest chain containing 20 CH{sub 2} groups protected the surface for 30 min from reoxidation. • A reaction-diffusion model shows that oxygen diffusion through the carbon chains is fast. • Alkanethiolates protect the surface by reducing the reaction rate of oxygen with the surface. • Assembly of the alkane chains directs sulfur atoms to bond to the surface. - Abstract: Molecules that contain linear alkane chains self-assemble on a variety of surfaces changing the degree of wetting, lubricity, and reactivity. We report on the reoxidation of GaAs(100) in air after adsorbing five alkanethiols (C{sub n}H{sub 2n+1}-SH where n = 3, 6, 12, 18, 20) and one alkanedithiol (HS-(CH{sub 2}){sub 8}-SH) deposited from the liquid phase. The alignment of the alkane chains forms a self-assembled layer, however, air diffuses readily through the carbon layer and reaches the surface. The impact of alignment is to improve the bonding of sulfur with the surface atoms which reduces the oxidation rate based on fitting the data to a reaction-diffusion model. The layer thickness and molecular density scale linearly with the number of carbon atoms in the alkane chain. The thickness of the alkanethiolate (RS{sup −}) layer grows by 0.87 ± 0.06 Å for each C atom in the chain and the surface density by 0.13 ± 0.03 molecule per nm{sup 2} per C atom up to a coverage of 5.0 molecules/nm{sup 2} for n = 20 or 0.8 monolayer. The surface coverage increases with length because interactions between methylene (CH{sub 2}) groups in neighboring chains reduce the tilt angle of the molecules with the surface normal. The tight packing yields areas per alkanethiolate as low as 20 Å{sup 2} for n = 20. The amount of C in the layer divided by the chain length is approximately constant up to n = 12 but increases sharply by a factor of 2–4× for n = 18 and 20 based on the C 1s X

Scalable bonding of nanofibrous polytetrafluoroethylene (PTFE) membranes on microstructures

Science.gov (United States)

Mortazavi, Mehdi; Fazeli, Abdolreza; Moghaddam, Saeed

2018-01-01

Expanded polytetrafluoroethylene (ePTFE) nanofibrous membranes exhibit high porosity (80%-90%), high gas permeability, chemical inertness, and superhydrophobicity, which makes them a suitable choice in many demanding fields including industrial filtration, medical implants, bio-/nano- sensors/actuators and microanalysis (i.e. lab-on-a-chip). However, one of the major challenges that inhibit implementation of such membranes is their inability to bond to other materials due to their intrinsic low surface energy and chemical inertness. Prior attempts to improve adhesion of ePTFE membranes to other surfaces involved surface chemical treatments which have not been successful due to degradation of the mechanical integrity and the breakthrough pressure of the membrane. Here, we report a simple and scalable method of bonding ePTFE membranes to different surfaces via the introduction of an intermediate adhesive layer. While a variety of adhesives can be used with this technique, the highest bonding performance is obtained for adhesives that have moderate contact angles with the substrate and low contact angles with the membrane. A thin layer of an adhesive can be uniformly applied onto micro-patterned substrates with feature sizes down to 5 µm using a roll-coating process. Membrane-based microchannel and micropillar devices with burst pressures of up to 200 kPa have been successfully fabricated and tested. A thin layer of the membrane remains attached to the substrate after debonding, suggesting that mechanical interlocking through nanofiber engagement is the main mechanism of adhesion.

Analyzing the installation angle error of a SAW torque sensor

International Nuclear Information System (INIS)

Fan, Yanping; Ji, Xiaojun; Cai, Ping

2014-01-01

When a torque is applied to a shaft, normal strain oriented at ±45° direction to the shaft axis is at its maximum, which requires two one-port SAW resonators to be bonded to the shaft at ±45° to the shaft axis. In order to make the SAW torque sensitivity high enough, the installation angle error of two SAW resonators must be confined within ±5° according to our design requirement. However, there are few studies devoted to the installation angle analysis of a SAW torque sensor presently and the angle error was usually obtained by a manual method. Hence, we propose an approximation method to analyze the angle error. First, according to the sensitive mechanism of the SAW device to torque, the SAW torque sensitivity is deduced based on the linear piezoelectric constitutive equation and the perturbation theory. Then, when a torque is applied to the tested shaft, the stress condition of two SAW resonators mounted with an angle deviating from ±45° to the shaft axis, is analyzed. The angle error is obtained by means of the torque sensitivities of two orthogonal SAW resonators. Finally, the torque measurement system is constructed and the loading and unloading experiments are performed twice. The torque sensitivities of two SAW resonators are obtained by applying average and least square method to the experimental results. Based on the derived angle error estimation function, the angle error is estimated about 3.447°, which is close to the actual angle error 2.915°. The difference between the estimated angle and the actual angle is discussed. The validity of the proposed angle error analysis method is testified to by the experimental results. (technical design note)

Bonding techniques for flexural strengthening of R.C. beams using CFRP laminates

Directory of Open Access Journals (Sweden)

Alaa Morsy

2013-09-01

Full Text Available This paper presents an experimental study of an alternative method of attaching FRP laminates to reinforced concrete beams by the way of fasting steel rivets through the FRP laminate and concrete substrate. Five full scale R.C. beams were casted and strengthened in flexural using FRP laminate bonded with conventional epoxy and compared with other beams strengthened with FRP laminate and bonded with fastener “steel rivets” of 50 mm length and 10 mm diameter. Based on experimental evidence the beam strengthened with conventional bonding methods failed due to de-bonding with about 13% increase over the un-strengthened beam. On the other hand, the beams strengthened with FRP laminate and bonded by four steel fastener rivets only failed by de-bonding also but at higher flexural capacity with increase 19% over the un-strengthened beam.

Factors influencing bonding fixed restorations

Directory of Open Access Journals (Sweden)

Medić Vesna

2008-01-01

Full Text Available INTRODUCTION Crown displacement often occurs because the features of tooth preparations do not counteract the forces directed against restorations. OBJECTIVE The purpose of this study was to evaluate the effect of preparation designs on retention and resistance of fixed restorations. METHOD The study was performed on 64 differently sized stainless steel dies. Also, caps which were used for evaluated retention were made of stainless steel for each die. After cementing the caps on experimental dies, measuring of necessary tensile forces to separate cemented caps from dies was done. Caps, which were made of a silver-palladium alloy with a slope of 60° to the longitudinal axis formed on the occlusal surface, were used for evaluating resistance. A sudden drop in load pressure recorded by the test machine indicated failure for that cap. RESULTS A significant difference was found between the tensile force required to remove the caps from the dies with different length (p<0.05 and different taper (p<0.01. The greatest retentive strengths (2579.2 N and 2989.8 N were noticed in experimental dies with the greatest length and smallest taper. No statistically significant (p>0.05 differences were found between tensile loads for caps cemented on dies with different diameter. Although there was an apparent slight increase in resistance values for caps on dies with smaller tapers, the increase in resistance for those preparation designs was not statistically significant. There was a significant difference among the resistance values for caps on dies with different length (p<0.01 and diameter (p<0.05. CONCLUSION In the light of the results obtained, it could be reasonably concluded that retention and resistance of the restoration is in inverse proportion to convergence angle of the prepared teeth. But, at a constant convergence angle, retention and resistance increase with rising length and diameter.

Physical mechanisms of Cu-Cu wafer bonding

International Nuclear Information System (INIS)

Rebhan, B.

2014-01-01

Modern manufacturing processes of complex integrated semiconductor devices are based on wafer-level manufacturing of components which are subsequently interconnected. When compared with classical monolithic bi-dimensional integrated circuits (2D ICs), the new approach of three-dimensional integrated circuits (3D ICs) exhibits significant benefits in terms of signal propagation delay and power consumption due to the reduced metal interconnection length and allows high integration levels with reduced form factor. Metal thermo-compression bonding is a process suitable for 3D interconnects applications at wafer level, which facilitates the electrical and mechanical connection of two wafers even processed in different technologies, such as complementary metal oxide semiconductor (CMOS) and microelectromechanical systems (MEMS). Due to its high electrical conductivity, copper is a very attractive material for electrical interconnects. For Cu-Cu wafer bonding the process requires typically bonding for around 1 h at 400°C and high contact pressure applied during bonding. Temperature reduction below such values is required in order to solve issues regarding (i) throughput in the wafer bonder, (ii) wafer-to-wafer misalignment after bonding and (iii) to minimise thermo-mechanical stresses or device degradation. The aim of this work was to study the physical mechanisms of Cu-Cu bonding and based on this study to further optimise the bonding process for low temperatures. The critical sample parameters (roughness, oxide, crystallinity) were identified using selected analytical techniques and correlated with the characteristics of the bonded Cu-Cu interfaces. Based on the results of this study the impact of several materials and process specifications on the bonding result were theoretically defined and experimentally proven. These fundamental findings subsequently facilitated low temperature (LT) metal thermo-compression Cu-Cu wafer bonding and even room temperature direct

Copoly(Imide Siloxane) Abhesive Materials with Varied Siloxane Oligomer Length

Science.gov (United States)

Wohl, Christopher J.; Atkins, Brad M.; Belcher, Marcus A.; Connell, John W.

2010-01-01

Incorporation of PDMS moieties into a polyimide matrix lowered the surface energy resulting in enhanced adhesive interactions. Polyimide siloxane materials were generated using amine-terminated PDMS oligomers of different lengths to study changes in surface migration behavior, phase segregation, mechanical, thermal, and optical properties. These materials were characterized using contact angle goniometry, tensile testing, and differential scanning calorimetry. The surface migration behavior of the PDMS component depended upon the siloxane molecular weight as indicated by distinct relationships between PDMS chain length and advancing water contact angles. Similar correlations were observed for percent elongation values obtained from tensile testing, while the addition of PDMS reduced the modulus. High fidelity topographical modification via laser ablation patterning further reduced the polyimide siloxane surface energy. Initial particulate adhesion testing experiments demonstrated that polyimide siloxane materials exhibited greater abhesive interactions relative to their respective homopolyimides.

Hydrogen bonded networks in formamide [HCONH2]n (n = 1 – 10 ...

Indian Academy of Sciences (India)

gns

Table S1: Comparison of interaction energy (I.E) in kcal/mol in four arrangements of formamide n=1-10 at B3LYP/D95** level of theory. n = #monomers. Table S2: O---H bond length (in Å) for formamide clusters n = (2-10). Table S3: N-H bond stretching frequency (in cm-1) for four arrangements of formamide clusters n.

Linear-to-λ-Shape P-O-P Bond Transmutation in Polyphosphates with Infinite (PO3)∞ Chain.

Science.gov (United States)

Wang, Ying; Li, Lin; Han, Shujuan; Lei, Bing-Hua; Abudoureheman, Maierhaba; Yang, Zhihua; Pan, Shilie

2017-09-05

A new metal polyphosphate, α-CsBa 2 (PO 3 ) 5 , exhibiting the first example of a linear P-O-P bond angle in a one-dimensional (PO 3 ) ∞ chain has been reported. Interestingly, α → β phase transition occurs in CsBa 2 (PO 3 ) 5 along with the P-O-P bonds varying from linear to λ-shape, suggesting that α-CsBa 2 (PO 3 ) 5 with unfavorable linear P-O-P bonds is more stable at ambient temperature.

The Effect of Bond Albedo on Venus' Atmospheric and Surface Temperatures

Science.gov (United States)

Bullock, M. A.; Limaye, S. S.; Grinspoon, D. H.; Way, M.

2017-12-01

In spite of Venus' high planetary albedo, sufficient solar energy reaches the surface to drive a powerful greenhouse effect. The surface temperature is three times higher than it would be without an atmosphere. However, the details of the energy balance within Venus' atmosphere are poorly understood. Half of the solar energy absorbed within the clouds, where most of the solar energy is absorbed, is due to an unknown agent. One of the challenges of modeling Venus' atmosphere has been to account for all the sources of opacity sufficient to generate a globally averaged surface temperature of 735 K, when only 2% of the incoming solar energy is deposited at the surface. The wavelength and spherically integrated albedo, or Bond albedo, has typically been cited as between 0.7 and 0.82 (Colin 1983). Yet, recent photometry of Venus at extended phase angles between 2 and 179° indicate a Bond albedo of 0.90 (Mallama et al., 2006). The authors note an increase in cloud top brightness at phase angles fixed. Figure 1b (right). Venus surface temperature as Bond Albedo changes. Radiative-convective equilibrium models predict the correct globally averaged surface temperature at a=0.81. Calculations here show that a Bond albedo of a=0.9 would yield a surface temperature of 666.4 K, about 70 K too low, unless there is additional thermal absorption within the atmosphere that is not understood. Colin, L.,, Venus, University of Arizona Press, Tucson, 1983, pp 10-26. Mallama, A., et al., 2006. Icarus. 182, 10-22.

Non-silicon substrate bonding mediated by poly(dimethylsiloxane) interfacial coating

Science.gov (United States)

Zhang, Hainan; Lee, Nae Yoon

2015-02-01

In this paper, we introduce a simple and robust strategy for bonding poly(dimethylsiloxane) (PDMS) with various thermoplastic substrates to fabricate a thermoplastic-based closed microfluidic device and examine the feasibility of using the proposed method for realizing plastic-plastic bonding. The proposed bonding strategy was realized by first coating amine functionality on an oxidized thermoplastic surface. Next, the amine-functionalized surface was reacted with a monolayer of low-molecular-weight PDMS, terminated with epoxy functionality, by forming a robust amine-epoxy bond. Both the PDMS-coated thermoplastic and PDMS were then oxidized and permanently assembled at 25 °C under a pressure of 0.1 MPa for 15 min, resulting in PDMS-like surfaces on all four inner walls of the microchannel. Surface characterizations were conducted, including water contact angle measurement, X-ray photoelectron spectroscopy (XPS), and fluorescence measurement, to confirm the successful coating of the thin PDMS layer on the plastic surface, and the bond strength was analyzed by conducting a peel test, burst test, and leakage test. Using the proposed method, we could successfully bond various thermoplastics such as poly(methylmethacrylate) (PMMA), polycarbonate (PC), polystyrene (PS), and poly(ethylene terephthalate) (PET) with PDMS without the collapse or deformation of the microchannel, and the proposed method was successfully extended to the bonding of two thermoplastics, PMMA, and PC.

First principles study of the electronic properties and band gap modulation of two-dimensional phosphorene monolayer: Effect of strain engineering

Science.gov (United States)

Phuc, Huynh V.; Hieu, Nguyen N.; Ilyasov, Victor V.; Phuong, Le T. T.; Nguyen, Chuong V.

2018-06-01

The effect of strain on the structural and electronic properties of monolayer phosphorene is studied by using first-principle calculations based on the density functional theory. The intra- and inter-bond length and bond angle for monolayer phosphorene is also evaluated. The intra- and inter-bond length and the bond angle for phosphorene show an opposite tendency under different directions of the applied strain. At the equilibrium state, monolayer phosphorene is a semiconductor with a direct band gap at the Γ-point of 0.91 eV. A direct-indirect band gap transition is found in monolayer phosphorene when both the compression and tensile strain are simultaneously applied along both zigzag and armchair directions. Under the applied compression strain, a semiconductor-metal transition for monolayer phosphorene is observed at -13% and -10% along armchair and zigzag direction, respectively. The direct-indirect and phase transition will largely constrain application of monolayer phosphorene to electronic and optical devices.

Structural and magnetic properties of Mg doped YbMnO{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Sattibabu, Bhumireddi, E-mail: bsb.satti@gmail.com [School of Engineering Sciences and Technology, University of Hyderabad, Hyderabad 500046 (India); Bhatnagar, Anil K., E-mail: anilb42@gmail.com [School of Engineering Sciences and Technology, University of Hyderabad, Hyderabad 500046 (India); School of Physics, University of Hyderabad, Hyderabad 500046 (India); Rayaprol, Sudhindra [UGC-DAE CSR, Mumbai Centre, R-5 Shed, BARC, Mumbai 400085 (India); Mohan, Dasari; Das, Dibakar; Sundararaman, Mahadevan [School of Engineering Sciences and Technology, University of Hyderabad, Hyderabad 500046 (India); Siruguri, Vasudeva [UGC-DAE CSR, Mumbai Centre, R-5 Shed, BARC, Mumbai 400085 (India)

2014-09-01

We have studied the effect of Mg doping on structure and magnetism of multiferroic YbMnO{sub 3}. Room temperature neutron diffraction studies were carried out on polycrystalline Yb{sub 1−x}Mg{sub x}MnO{sub 3} (x=0.00 and 0.05) samples to determine phase formation as well as cation distribution and structural properties such as bond length and bond angles. The structural analysis shows that with Mg substitution, there is a marginal change in a and c parameters of the hexagonal unit cell, c/a ratio remains constant for x=0 and 0.05 samples. Due to changes in bond angle and bond lengths on substituting Mg, there is a slight decrease in the distortion of MnO{sub 5} polyhedra. Magnetic measurements show that the Néel temperature (T{sub N}) increases marginally from 85 K for x=0.00 to 89 K for x=0.05 sample.

Modeling the intermolecular interactions: molecular structure of N-3-hydroxyphenyl-4-methoxybenzamide.

Science.gov (United States)

Karabulut, Sedat; Namli, Hilmi; Kurtaran, Raif; Yildirim, Leyla Tatar; Leszczynski, Jerzy

2014-03-01

The title compound, N-3-hydroxyphenyl-4-methoxybenzamide (3) was prepared by the acylation reaction of 3-aminophenol (1) and 4-metoxybenzoylchloride (2) in THF and characterized by ¹H NMR, ¹³C NMR and elemental analysis. Molecular structure of the crystal was determined by single crystal X-ray diffraction and DFT calculations. 3 crystallizes in monoclinic P2₁/c space group. The influence of intermolecular interactions (dimerization and crystal packing) on molecular geometry has been evaluated by calculations performed for three different models; monomer (3), dimer (4) and dimer with added unit cell contacts (5). Molecular structure of 3, 4 and 5 was optimized by applying B3LYP method with 6-31G+(d,p) basis set in gas phase and compared with X-ray crystallographic data including bond lengths, bond angles and selected dihedral angles. It has been concluded that although the crystal packing and dimerization have a minor effect on bond lengths and angles, however, these interactions are important for the dihedral angles and the rotational conformation of aromatic rings. Copyright © 2013 Elsevier Inc. All rights reserved.

The influence of adherent surface preparation on bond durability

International Nuclear Information System (INIS)

Rider, A.N.; Arnott, D.R.; Olsson-Jacques, C.L.

1999-01-01

Full text: One of the major factors limiting the use of adhesive bonding is the problem associated with the production of adhesive joints that can maintain their initial strength over long periods of time in hostile environments. It is well known that the adherent surface preparation method is critical to the formation of a durable adhesive bond. Work presented in this paper focuses on the critical aspects of the surface preparation of aluminium employed for the manufacture of aluminium-epoxy joints. The surface preparation procedure examined is currently employed by the RAAF for repairs requiring metal to adhesive bonding. The influence of each step in the surface preparation on the ultimate bond durability performance of the adhesive joint is examined by a combination of methods. Double cantilever wedge style adhesive joints are loaded in mode 1 opening and then exposed to a humid environment. X-ray photoelectron spectroscopy (XPS) and contact angle measurements of the aluminium adherent before bonding provides information about the adherent surface chemistry. XPS is also employed to analyse the surfaces of the bonded specimens post failure to establish the locus of fracture. This approach provides important information regarding the properties influencing bond durability as well as the bond failure mechanisms. A two step bond degradation model was developed to qualitatively describe the observed bond durability performance and fracture data. The first step involves controlled moisture ingress by stress induced microporosity of the adhesive in the interfacial region. The second step determines the locus of fracture through the relative dominance of one of three competitive processes, viz: oxide degradation, polymer desorption, or polymer degradation. A key element of the model is the control exercised over the interfacial microporosity by the combined interaction of stress and the relative densities of strong and weak linkages at the metal to adhesive interface

Theory of the high-frequency limiting viscosity of a dilute polymer solution. Pt. 2

Energy Technology Data Exchange (ETDEWEB)

Doi, M; Nakajima, H; Wada, Y

1976-06-01

High-frequency limiting viscosities of dilute polymer solutions are calculated on the basis of the author's previous theory for (1) necklace model of a chain with constant bond length and bond angle under a hindering rotational potential, and (2) broken rod model consisting of N rods with equal length connected by universal joints. Exact treatment is possible for a once-broken rod model, but the Monte Carlo method is used in the other calculations.

Structural and spectroscopic parameters of 2,4,6-trimethylbenzamide, using DFT method

International Nuclear Information System (INIS)

Catikkas, B.; Karakaya, N.

2010-01-01

Conformational analysis of 2,4,6-Trimethylbenzamide was carried out. The geometric parameters (bond length, bond angle and tortion angle) of the most stable conformer were calculated and the Infrared and Raman frequencies of fundamental modes were determined. All calculations have been made by using the B3LYP / 6-311+G(d,p) method. Calculated values were compared with the experimental ones. All calculations were carried out with the Gaussian03 and GaussView3.0 programs.

The chemical bond as an emergent phenomenon.

Science.gov (United States)

Golden, Jon C; Ho, Vinh; Lubchenko, Vassiliy

2017-05-07

We first argue that the covalent bond and the various closed-shell interactions can be thought of as symmetry broken versions of one and the same interaction, viz., the multi-center bond. We use specially chosen molecular units to show that the symmetry breaking is controlled by density and electronegativity variation. We show that the bond order changes with bond deformation but in a step-like fashion, regions of near constancy separated by electronic localization transitions. These will often cause displacive transitions as well so that the bond strength, order, and length are established self-consistently. We further argue on the inherent relation of the covalent, closed-shell, and multi-center interactions with ionic and metallic bonding. All of these interactions can be viewed as distinct sectors on a phase diagram with density and electronegativity variation as control variables; the ionic and covalent/secondary sectors are associated with on-site and bond-order charge density wave, respectively, the metallic sector with an electronic fluid. While displaying a contiguity at low densities, the metallic and ionic interactions represent distinct phases separated by discontinuous transitions at sufficiently high densities. Multi-center interactions emerge as a hybrid of the metallic and ionic bond that results from spatial coexistence of delocalized and localized electrons. In the present description, the issue of the stability of a compound is that of the mutual miscibility of electronic fluids with distinct degrees of electron localization, supra-atomic ordering in complex inorganic compounds coming about naturally. The notions of electronic localization advanced hereby suggest a high throughput, automated procedure for screening candidate compounds and structures with regard to stability, without the need for computationally costly geometric optimization.

Crystallographic and infrared spectroscopic study of bond distances in Ln[Fe(CN)6].4H2O (Ln=lanthanide)

International Nuclear Information System (INIS)

Zhou Xianju; Wong, W.-T.; Faucher, Michele D.; Tanner, Peter A.

2008-01-01

Along with crystallographic data of Ln[Fe(CN) 6 ].4H 2 O (Ln=lanthanide), the infrared spectra are reassigned to examine bond length trends across the series of Ln. The changes in mean Ln-O, Ln-N, C≡N and Fe-C distances are discussed and the bond natures of Ln-N and Ln-O are studied by bond length linear or quadratic fitting and comparisons with relevant ionic radii. The two different C≡N bond distances have been simulated by the covalo-electrostatic model. - Graphical abstract: Crystallographic and FTIR data for Ln[Fe(CN) 6 ].4H 2 O enable the changes in Ln-O, Ln-N, C≡N and Fe-C distances to be determined and modeled across the lanthanide series

19β,28-Epoxy-18α-olean-3β-ol

Directory of Open Access Journals (Sweden)

R. C. Santos

2009-09-01

Full Text Available The title triterpene, C30H50O2, is an 18α-oleanane derivative prepared by the Wagner–Meerwein rearrangement of betulin with Bi(OTf3.xH2O (OTF is trifluoromethanesulfonate. There are two symmetry-independent molecules in the asymmetric unit that show no significant differences concerning bond lengths and angles. The conformation of the six-membered rings is close to a chair form, while the five-membered epoxide rings adopt envelope conformations. All rings are trans-fused. In the crystal, molecules are held together by O—H...O hydrogen bonds. A quantum-mechanical ab initio Roothan Hartree–Fock calculation on the isolated molecule gives values for bond lengths and valency angles close to the experimental values. The calculations also reproduce well the molecular conformation with calculated puckering parameters that match well the observed values.

Measurements of the weak bonding interfacial stiffness by using air-coupled ultrasound

Directory of Open Access Journals (Sweden)

Wen-Lin Wu

2017-12-01

Full Text Available An air-coupled ultrasonic method, focusing on the problem that weak bonding interface is difficult to accurately measure using conventional nondestructive testing technique, is proposed to evaluate the bond integrity. Based on the spring model and the potential function theory, a theoretical model is established to predict the through-transmission spectrum in double-layer adhesive structure. The result of a theoretical algorithm shows that all the resonant transmission peaks move towards higher frequency with the increase of the interfacial stiffness. The reason for these movements is related to either the normal stiffness (KN or the transverse stiffness (KT. A method to optimize the measurement parameters (i.e. the incident angle and testing frequency is put forward through analyzing the relationship between the resonant transmission peaks and the interfacial spring stiffness at the frequency below 1MHz. The air-coupled ultrasonic testing experiments at the normal and oblique incident angle respectively are carried out to verify the theoretical analysis and to accurately measure the interfacial stiffness of double-layer adhesive composite plate. The experimental results are good agreement with the results from the theoretical algorithm, and the relationship between bonding time and interfacial stiffness is presented at the end of this paper.

Extended model of bond charges and its application in calculation of optical properties of crystals with different types of chemical bonds

International Nuclear Information System (INIS)

Tsirelson, V.G.; Korolkova, O.V.; Rez, I.S.; Ozerov, R.P.

1984-01-01

A method for calculating the optical characteristics of crystals with different types of chemical bonds within the framework of the dielectric theory of chemical bond put forward by Philips and Van Vechten is suggested. The calculating scheme which does not contain adjustable parameters is based on the bond charge model designed by Levine, which is generalized for the case of multiple bonds and modified involving the density functional method data on the spatial distribution of electrons in atoms. The structural elements of the method are: the screened Coulomb potentials and radii of the atomic core, bond lengths and charges, and the distances from the nuclei to the centers of gravity of the latter. The calculated characteristics of the crystals (dielectric permittivity, quadratic and cubic non-linear susceptibilities, electrooptical constants) are in good accordance with experimental findings. An attempt is made to predict the non-linear optical characteristics according to precision X-ray diffraction data on the electron structure of its only representative, lithium formate deuterate LiHCO 2 xD 2 O, whereby a fairly good fit with the experimental data is achieved. (author)

Corrosion resistance and development length of steel reinforcement with cementitious coatings

Science.gov (United States)

Pei, Xiaofei

This research program focused on the corrosion resistance and development length of reinforcing steel coated with Cementitious Capillary Crystalline Waterproofing (CCCW) materials. The first part of this research program involved using the half-cell potential method to evaluate the corrosion resistance of CCCW coating materials. One hundred and two steel bars were embedded in concrete cylinders and monitored. In total, 64 steel reinforcing bars were coated with CCCW prior to embedment, 16 mortar cylinders were externally coated with CCCW, and 22 control (uncoated) samples were tested. All the samples were immersed in a 3.5% concentration chloride solution for a period of one year. Three coating types were studied: CCCW-B, CCCW-B+ C and CCCW-C+D. The test results showed that the CCCW coating materials delayed the corrosion activity to varying degrees. In particular, CCCW-C+D applied on the reinforcing steel surface dramatically delayed the corrosion activity when compared to the control samples. After being exposed to the chloride solution for a period of one year, no sign of corrosion was observed for the cylinders where the concrete surface was coated. The second part of this research evaluated the bond strength and development length of reinforcing steel coated with two types of CCCW coating materials (CCCW-B+C and CCCW-C+D) using a modified pull-out test method. A self-reacting inverted T-shaped beam was designed to avoid compression in the concrete surrounding the reinforcing steel. Steel reinforcing bars were embedded along the web portion of the T-beam with various embedded lengths and were staggered side by side. In total, six T-beams were fabricated and each beam contained 8 samples. Both short-term (7 days) and long-term (3 months) effects of water curing were evaluated. The reinforcing steel bars coated with CCCW-B+C demonstrated a higher bond strength than did samples coated with CCCW-C+D. However, the bond strengths of samples with coating materials

Small-angle and wide-angle X-ray scattering study on the bilayer structure of synthetic and bovine heart cardiolipins

International Nuclear Information System (INIS)

Takahashi, Hiroshi; Hayakawa, Tomohiro; Ito, Kazuki; Takata, Masaki; Kobayashi, Toshihide

2010-01-01

Cardiolipin (CL) is a membrane phospholipid containing four fatty acid chains. CL plays an important role in energy transformation in mitochondria. The disorder of CL biosynthesis is involved in a genetic disease, Barth syndrome. Alteration of fatty acid composition of CLs has been found in Barth syndrome patients, i.e., the decrease of unsaturated fatty acid chains. In this study, we investigated how the degree of saturation alters the structure of CL bilayers by using X-ray scattering. Bovine heart CL and two synthetic CLs were compared. Fatty acid compositions of these three CLs have different saturation. Small-angle X-ray scattering data showed that the decrease of the number of double bonds in the unsaturated fatty acid chains causes to thicken the CL bilayers. In addition, wide-angle X-ray scattering data suggested that the decrease reduces the degree of disorder of the hydrophobic region in a liquid crystalline phase. These results may be related to the dysfunction of mitochondria in Barth syndrome.

Small-angle and wide-angle X-ray scattering study on the bilayer structure of synthetic and bovine heart cardiolipins

Energy Technology Data Exchange (ETDEWEB)

Takahashi, Hiroshi [Biophysics Laboratory, Department of Chemistry and Chemical Biology, Gunma University, Maebashi, Gunma, 371-8510 (Japan); Hayakawa, Tomohiro [Life Science Laboratory, Advanced Materials Laboratories, Sony Corporation, Yushima, Bunkyo-ku, Tokyo, 113-8510 (Japan); Ito, Kazuki; Takata, Masaki [Structural Materials Science Laboratory, RIKEN SPring-8 Center, Sayo, Hyogo 679-5148 (Japan); Kobayashi, Toshihide, E-mail: htakahas@chem-bio.gunma-u.ac.j [Lipid Biology Laboratory, RIKEN, Wako, Saitama 351-0198 (Japan)

2010-10-01

Cardiolipin (CL) is a membrane phospholipid containing four fatty acid chains. CL plays an important role in energy transformation in mitochondria. The disorder of CL biosynthesis is involved in a genetic disease, Barth syndrome. Alteration of fatty acid composition of CLs has been found in Barth syndrome patients, i.e., the decrease of unsaturated fatty acid chains. In this study, we investigated how the degree of saturation alters the structure of CL bilayers by using X-ray scattering. Bovine heart CL and two synthetic CLs were compared. Fatty acid compositions of these three CLs have different saturation. Small-angle X-ray scattering data showed that the decrease of the number of double bonds in the unsaturated fatty acid chains causes to thicken the CL bilayers. In addition, wide-angle X-ray scattering data suggested that the decrease reduces the degree of disorder of the hydrophobic region in a liquid crystalline phase. These results may be related to the dysfunction of mitochondria in Barth syndrome.

Biological and spectral studies of O-Tolyl Biguanide: Experimental and theoretical approach

Science.gov (United States)

Beaula, T. Joselin; Muthuraja, P.; Sethuram, M.; Dhandapani, M.; Rastogi, V. K.; Jothy, V. Bena

2017-01-01

Antibiotic and antimicrobial compound O-Tolyl Biguanide (OTB) structure was calculated at the B3LYP using 6-311++G(d,p) basis set level of theory. Optimized geometric bond lengths, bond angles and dihedral angles of the molecule were calculated and analyzed. FT-IR and FT-Raman spectra of OTB were recorded and vibrational assignments of the observed fundamental bands had been proposed on the basis of peak positions and relative intensities. Molecular geometry, vibrational spectra, covalent bond orders and atomic charges of OTB had been used to investigate the effects of charge delocalization leading to Y-aromaticity.

Acute effects of anterior thigh foam rolling on hip angle, knee angle, and rectus femoris length in the modified Thomas test

Directory of Open Access Journals (Sweden)

Andrew D. Vigotsky

2015-09-01

Full Text Available Background. Foam rolling has been shown to acutely increase range of motion (ROM during knee flexion and hip flexion with the experimenter applying an external force, yet no study to date has measured hip extensibility as a result of foam rolling with controlled knee flexion and hip extension moments. The purpose of this study was to investigate the acute effects of foam rolling on hip extension, knee flexion, and rectus femoris length during the modified Thomas test.Methods. Twenty-three healthy participants (male = 7; female = 16; age = 22 ± 3.3 years; height = 170 ± 9.18 cm; mass = 67.7 ± 14.9 kg performed two, one-minute bouts of foam rolling applied to the anterior thigh. Hip extension and knee flexion were measured via motion capture before and after the foam rolling intervention, from which rectus femoris length was calculated.Results. Although the increase in hip extension (change = +1.86° (+0.11, +3.61; z(22 = 2.08; p = 0.0372; Pearson’s r = 0.43 (0.02, 0.72 was not due to chance alone, it cannot be said that the observed changes in knee flexion (change = −1.39° (−5.53, +2.75; t(22 = −0.70; p = 0.4933; Cohen’s d = − 0.15 (−0.58, 0.29 or rectus femoris length (change = −0.005 (−0.013, +0.003; t(22 = −1.30; p = 0.2070; Cohen’s d = − 0.27 (−0.70, 0.16 were not due to chance alone.Conclusions. Although a small change in hip extension was observed, no changes in knee flexion or rectus femoris length were observed. From these data, it appears unlikely that foam rolling applied to the anterior thigh will improve passive hip extension and knee flexion ROM, especially if performed in combination with a dynamic stretching protocol.

Material size effects on crack growth along patterned wafer-level Cu–Cu bonds

DEFF Research Database (Denmark)

Tvergaard, Viggo; Niordson, Christian Frithiof; Hutchinson, John W.

2013-01-01

together. Crack growth along the bond interface is here studied numerically using finite element analyses. The experiments have shown that plasticity in the Cu films makes a major contribution to the macroscopic interface toughness. To account for the size dependence of the plastic flow a strain gradient...... plasticity model is applied here for the metal. A cohesive zone model is applied to represent the crack growth along the bond between the two Cu films. This cohesive zone model incorporates the effect of higher order stresses in the continuum, such that the higher order tractions on the crack faces decay...... the toughness peak and the subsequent plateau level are highly sensitive to the value of the characteristic material length. A small material length, relative to the thickness of the Cu film, gives high toughness whereas a length comparable to the film thickness gives much reduced crack growth resistance...

From covalent bonding to coalescence of metallic nanorods

Directory of Open Access Journals (Sweden)

Lee Soohwan

2011-01-01

Full Text Available Abstract Growth of metallic nanorods by physical vapor deposition is a common practice, and the origin of their dimensions is a characteristic length scale that depends on the three-dimensional Ehrlich-Schwoebel (3D ES barrier. For most metals, the 3D ES barrier is large so the characteristic length scale is on the order of 200 nm. Using density functional theory-based ab initio calculations, this paper reports that the 3D ES barrier of Al is small, making it infeasible to grow Al nanorods. By analyzing electron density distributions, this paper shows that the small barrier is the result of covalent bonding in Al. Beyond the infeasibility of growing Al nanorods by physical vapor deposition, the results of this paper suggest a new mechanism of controlling the 3D ES barrier and thereby nanorod growth. The modification of local degree of covalent bonding, for example, via the introduction of surfactants, can increase the 3D ES barrier and promote nanorod growth, or decrease the 3D ES barrier and promote thin film growth.

The accuracy of the radiographic method in root canal length measurement

International Nuclear Information System (INIS)

Jo, Eun Young; Park, Chang Seo

1998-01-01

For the successful endodontic treatment, root canal should be cleaned thoroughly by accurate mechanical and chemical canal preparation and sealed completely with canal filling material without damaging the periapical tissues. The accuracy of the root canal length measurement is a prerequisite for the success of the endodontic treatment, and the root canal length is often determined by the standard periapical radiographs and digital tactile sense. In this study, the accuracy and the clinical usefulness of Digora, an intraoral digital imaging processor and the conventional standard radiographs were compared by measuring the length from the top of the file to the root apex. 30 single rooted premolars were invested in a uniformly sized blocks and No.25 K-file was inserted into and fixed in each canal. Each block was placed in equal distance and position to satisfy the principle of the bisecting angle and paralleling techniques and Digora system's image and standard periapical radiographs were taken. Each radiograph was examined by 3 different observers by measuring the length from top of the file to the root apex and each data was compared and analyzed. The results were as follows; 1. In the bisecting angle technique, the average difference between the Digora system and standard periapical radiograph was 0.002 mm and the standard deviation was 0.341 mm which showed no statistically significant difference between the two systems (p>0.05). Also, in the paralleling technique, the average difference between these two system was 0.007 mm and the standard deviation was 0.323 mm which showed no statistically significant difference between the two systems (p>0.05). 2. In Digora system, the average difference between the bisecting angle and paralleling technique was -0.336 mm and the standard deviation was 0.472 mm which showed a statistically significant difference between the two techniques (p 0.05). In conclusion, the determination of the root canal length by using the

Influence of chain topology and bond potential on the glass transition of polymer chains simulated with the bond fluctuation model

International Nuclear Information System (INIS)

Freire, J J

2008-01-01

The bond fluctuation model with a bond potential has been applied to investigation of the glass transition of linear chains and chains with a regular disposition of small branches. Cooling and subsequent heating curves are obtained for the chain energies and also for the mean acceptance probability of a bead jump. In order to mimic different trends to vitrification, a factor B gauging the strength of the bond potential with respect to the long-range potential (i.e. the intramolecular or intermolecular potential between indirectly bonded beads) has been introduced. (A higher value of B leads to a preference for the highest bond lengths and a higher total energy, implying a greater tendency to vitrify.) Different cases have been considered for linear chains: no long-range potential, no bond potential and several choices for B. Furthermore, two distinct values of B have been considered for alternate bonds in linear chains. In the case of the branched chains, mixed models with different values of B for bonds in the main chain and in the branches have also been investigated. The possible presence of ordering or crystallization has been characterized by calculating the collective light scattering function of the different samples after annealing at a convenient temperature below the onset of the abrupt change in the curves associated with a thermodynamic transition. It is concluded that ordering is inherited more efficiently in the systems with branched chains and also for higher values of B. The branched molecules with the highest B values in the main chain bonds exhibit two distinct transitions in the heating curves, which may be associated with two glass transitions. This behavior has been detected experimentally for chains with relatively long flexible branches

Influence of chain topology and bond potential on the glass transition of polymer chains simulated with the bond fluctuation model

Energy Technology Data Exchange (ETDEWEB)

Freire, J J [Departamento de Ciencias y Tecnicas FisicoquImicas, Facultad de Ciencias, Universidad Nacional de Educacion a Distancia (UNED), Senda del Rey 9, 28040 Madrid (Spain)], E-mail: jfreire@invi.uned.es

2008-07-16

The bond fluctuation model with a bond potential has been applied to investigation of the glass transition of linear chains and chains with a regular disposition of small branches. Cooling and subsequent heating curves are obtained for the chain energies and also for the mean acceptance probability of a bead jump. In order to mimic different trends to vitrification, a factor B gauging the strength of the bond potential with respect to the long-range potential (i.e. the intramolecular or intermolecular potential between indirectly bonded beads) has been introduced. (A higher value of B leads to a preference for the highest bond lengths and a higher total energy, implying a greater tendency to vitrify.) Different cases have been considered for linear chains: no long-range potential, no bond potential and several choices for B. Furthermore, two distinct values of B have been considered for alternate bonds in linear chains. In the case of the branched chains, mixed models with different values of B for bonds in the main chain and in the branches have also been investigated. The possible presence of ordering or crystallization has been characterized by calculating the collective light scattering function of the different samples after annealing at a convenient temperature below the onset of the abrupt change in the curves associated with a thermodynamic transition. It is concluded that ordering is inherited more efficiently in the systems with branched chains and also for higher values of B. The branched molecules with the highest B values in the main chain bonds exhibit two distinct transitions in the heating curves, which may be associated with two glass transitions. This behavior has been detected experimentally for chains with relatively long flexible branches.

Neutron diffraction study of crystal structures of deuterated glycinium phosphite in paraelectric and ferroelectric phases

International Nuclear Information System (INIS)

Machida, Mitsuo; Uchida, Hiroyuki; Ishibashi, Toku; Taniguchi, Hiroki; Komukae, Masaru; Osaka, Toshio; Koyano, Nobumitsu

2004-01-01

Crystal structure of deuterated glycinium phosphite was studied in the paraelectric (P) phase at 348 K and in the ferroelectric (F) phase at 223 K by means of the single crystal neutron diffraction. Deuteration rate is estimated to be 0.939 by the least-squares refinement. In the P phase, quasi-one-dimensional hydrogen bond chains are built by mutually linking the DPO 3 2- anions through two different types of hydrogen bonds with the bond angles of 179.2 and 171.6deg. Two independent deuterons within the hydrogen bonds forming the chains are disordered over two sites separated by 0.545 and 0.539A. In the F phase, they order at a position nearly equal to one of two sites related by the disorder in the P phase. With the ordering of the deuterons, the P-O bonds with covalently bonded deuteron elongate, and those without covalently bonded deuteron reduce their lengths to some extend from the values determined in the P phase. Two oxygens involved in the hydrogen bond with the bond angle 179.2deg exhibits especially large displacements in the F phase. This suggests strongly an importance of this hydrogen bond in the polarization appearance and in the ferroelectric transition. Comparison with results of non-deuterated salt indicates that only the hydrogen bonds forming the chains show significant isotope shift. In particular, the hydrogen bond with the bond angle 179.2deg exhibits the most pronounced shift on the angle parameter defined by the angle between the line connecting two sites of disordered proton or deuteron and the line connecting two oxygens involved in the hydrogen bond. (author)

Fragility and cooperativity concepts in hydrogen-bonded organic glasses

International Nuclear Information System (INIS)

Delpouve, N.; Vuillequez, A.; Saiter, A.; Youssef, B.; Saiter, J.M.

2012-01-01

Molecular dynamics at the glass transition of three lactose/oil glassy systems have been investigated according to the cooperativity and fragility approaches. From Donth's approach, the cooperativity length is estimated by modulated temperature calorimetric measurements. Results reveal that modification of the disaccharide by oil leads to increase the disorder degree in the lactose, the size of the cooperative domains and the fragility index. These particular hydrogen-bonded organic glasses follow the general tendency observed on organic and inorganic polymers: the higher the cooperativity length, the higher the value of the fragility index at T g .

ASSESSMENT OF LENS THICKNESS IN ANGLE CLOSURE DISEASE

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Nishat Sultana Khayoom

2016-08-01

Full Text Available BACKGROUND Anterior chamber depth and lens thickness have been considered as important biometric determinants in primary angle-closure glaucoma. Patients with primary narrow angle may be classified as a primary angle closure suspect (PACS, or as having primary angle closure (PAC or primary angle closure glaucoma (PACG. 23.9% of patients with primary angle closure disease are in India, which highlights the importance of understanding the disease, its natural history, and its underlying pathophysiology, so that we may try to establish effective methods of treatment and preventative measures to delay, or even arrest, disease progression, thereby reducing visual morbidity. AIM To determine the lens thickness using A-scan biometry and its significance in various stages of angle closure disease. MATERIALS AND METHODS Patients attending outpatient department at Minto Ophthalmic Hospital between October 2013 to May 2015 were screened for angle closure disease and subsequently evaluated at glaucoma department. In our study, lens thickness showed a direct correlation with shallowing of the anterior chamber by determining the LT/ ACD ratio. A decrease in anterior chamber depth is proportional to the narrowing of the angle which contributes to the progression of the angle closure disease from just apposition to occlusion enhancing the risk for optic nerve damage and visual field loss. Hence, if the lens thickness values are assessed earlier in the disease process, appropriate intervention can be planned. CONCLUSION Determination of lens changes along with anterior chamber depth and axial length morphometrically can aid in early detection of angle closure. The role of lens extraction for PACG is a subject of increased interest. Lens extraction promotes the benefits of anatomical opening of the angle, IOP reduction and improved vision. This potential intervention may be one among the armamentarium of approaches for PACG. Among the current treatment modalities

Information resources and material selection in bonded restorations among Korean dentists.

Science.gov (United States)

Chang, Juhea; Kim, Hae-Young; Cho, Byeong Hoon; Lee, In Bog; Son, Ho Hyun

2009-12-01

To elucidate how dentists access knowledge sources when choosing adhesive agents for bonded restoration and whether these resources influenced the selection of materials. A national survey was carried out involving dentists in South Korea. The questionnaire included the status of the operator, clinical techniques, and materials. A total of 12,193 e-mails were distributed, 2632 were opened by recipients, and 840 responses were collected. For primary information resources in material selection, 55.8% (n = 469) of the responders mentioned continuing education. This selection criteria varied according to the working status of the clinician (p choice of bonding system was influenced by of the length of the career (p < 0.0001), and the preferred bonding systems differed according to the source of the information (p = 0.035). The popular bonding systems were not ranked according to the bonding strategy, but a preference was found for specific brands or manufacturers. To decrease the confusion of clinicians related to the selection of bonding materials, evidence-based guidelines need to be comprehensibly organized and efficiently approached in clinics.

Optical modulation in nematic phase of halogen substituted hydrogen bonded liquid crystals

Science.gov (United States)

Vijayakumar, V. N.; Madhu Mohan, M. L. N.

2012-01-01

A series of halogen-substituted hydrogen-bonded liquid crystalline complexes have been designed and synthesised. A successful attempt has been made to form complementary hydrogen bonding between the dodecyloxy benzoic acid (12BAO) and halogen-substituted benzoic acids and the physical properties exhibited by the individual complexes are studied. The complexes obtained are analysed by polarising optical microscope (POM), differential scanning calorimetry (DSC), Fourier transform infrared spectroscopy (FTIR) and dielectric studies. The formation of complementary hydrogen bond is confirmed through FTIR spectra. An interesting feature of this series is the observation of a field-induced transition (FiT) in nematic phase. Another interesting phenomenon is the observation of a new smectic X phase (worm-like texture) in all the synthesised complexes. Dielectric relaxation studies in the smectic C phase of these hydrogen bonded complexes along with the Arrhenius and the Cole-Cole plots are discussed. Optical tilt angle in smectic C phase and the corresponding fitted data analysis concur with the Mean field theory prediction.

HAMSTRING ARCHITECTURAL AND FUNCTIONAL ADAPTATIONS FOLLOWING LONG VS. SHORT MUSCLE LENGTH ECCENTRIC TRAINING

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Kenny Guex

2016-08-01

Full Text Available Most common preventive eccentric-based exercises, such as Nordic hamstring do not include any hip flexion. So, the elongation stress reached is lower than during the late swing phase of sprinting. The aim of this study was to assess the evolution of hamstring architectural (fascicle length and pennation angle and functional (concentric and eccentric optimum angles and concentric and eccentric peak torques parameters following a 3-week eccentric resistance program performed at long (LML versus short muscle length (SML. Both groups performed eight sessions of 3-5x8 slow maximal eccentric knee extensions on an isokinetic dynamometer: the SML group at 0° and the LML group at 80° of hip flexion. Architectural parameters were measured using ultrasound imaging and functional parameters using the isokinetic dynamometer. The fascicle length increased by 4.9% (p<0.01, medium effect size in the SML and by 9.3% (p<0.001, large effect size in the LML group. The pennation angle did not change (p=0.83 in the SML and tended to decrease by 0.7° (p=0.09, small effect size in the LML group. The concentric optimum angle tended to decrease by 8.8° (p=0.09, medium effect size in the SML and by 17.3° (p<0.01, large effect size in the LML group. The eccentric optimum angle did not change (p=0.19, small effect size in the SML and tended to decrease by 10.7° (p=0.06, medium effect size in the LML group. The concentric peak torque did not change in the SML (p=0.37 and the LML (p=0.23 groups, whereas eccentric peak torque increased by 12.9% (p<0.01, small effect size and 17.9% (p<0.001, small effect size in the SML and the LML group, respectively. No group-by-time interaction was found for any parameters. A correlation was found between the training-induced change in fascicle length and the change in concentric optimum angle (r=-0.57, p<0.01. These results suggest that performing eccentric exercises lead to several architectural and functional adaptations. However

Structure determination of the Si(001)-(2 x 1)-H reconstruction by surface X-ray diffraction: Weakening of the dimer bond by the addition of hydrogen

DEFF Research Database (Denmark)

Lauridsen, E.M.; Baker, J.; Nielsen, M.

2000-01-01

The atomic structure of the monohydride Si(001)-(2 x 1)-H reconstruction has been investigated by surface X-ray diffraction. Atomic relaxations down to the eighth layer have been determined. The bond length of the hydrogenated silicon dimers was found to be 2.47 +/- 0.02 Angstrom. which is longer...... than the dimer bond of the clean (2 x 1)-reconstructed Si(001) surface and also 5% longer than the bulk bond length of 2.35 Angstrom. The differences to the (2 x 1) structure of the clean surface are discussed in terms of the elimination of the weak pi-bond character of the dimer bond by the addition...

Mn site substitution of La0.67Ca0.33MnO3 with closed shell ions ...

Indian Academy of Sciences (India)

All substituents were found to suppress both the metal–insulator and ferromagnetic transition temperatures ... mechanism could explain the general feature viz., the metallic state coexisting with the fer- romagnetic ... average Mn–O bond length (dMn–O) and the average Mn–O–Mn bond angle (〈Mn–O–Mn〉) in controlling the ...

Topological Qubits from Valence Bond Solids

Science.gov (United States)

Wang, Dong-Sheng; Affleck, Ian; Raussendorf, Robert

2018-05-01

Topological qubits based on S U (N )-symmetric valence-bond solid models are constructed. A logical topological qubit is the ground subspace with twofold degeneracy, which is due to the spontaneous breaking of a global parity symmetry. A logical Z rotation by an angle 2 π /N , for any integer N >2 , is provided by a global twist operation, which is of a topological nature and protected by the energy gap. A general concatenation scheme with standard quantum error-correction codes is also proposed, which can lead to better codes. Generic error-correction properties of symmetry-protected topological order are also demonstrated.

A novel bonding method for large scale poly(methyl methacrylate) micro- and nanofluidic chip fabrication

Science.gov (United States)

Qu, Xingtian; Li, Jinlai; Yin, Zhifu

2018-04-01

Micro- and nanofluidic chips are becoming increasing significance for biological and medical applications. Future advances in micro- and nanofluidics and its utilization in commercial applications depend on the development and fabrication of low cost and high fidelity large scale plastic micro- and nanofluidic chips. However, the majority of the present fabrication methods suffer from a low bonding rate of the chip during thermal bonding process due to air trapping between the substrate and the cover plate. In the present work, a novel bonding technique based on Ar plasma and water treatment was proposed to fully bond the large scale micro- and nanofluidic chips. The influence of Ar plasma parameters on the water contact angle and the effect of bonding conditions on the bonding rate and the bonding strength of the chip were studied. The fluorescence tests demonstrate that the 5 × 5 cm2 poly(methyl methacrylate) chip with 180 nm wide and 180 nm deep nanochannels can be fabricated without any block and leakage by our newly developed method.

Evidence for intermuscle difference in slack angle in human triceps surae.

Science.gov (United States)

Hirata, Kosuke; Kanehisa, Hiroaki; Miyamoto-Mikami, Eri; Miyamoto, Naokazu

2015-04-13

This study examined whether the slack angle (i.e., the joint angle corresponding to the slack length) varies among the synergists of the human triceps surae in vivo. By using ultrasound shear wave elastography, shear modulus of each muscle of the triceps surae was measured during passive stretching from 50° of plantar flexion in the knee extended position at an angular velocity of 1°/s in 9 healthy adult subjects. The slack angle of each muscle was determined from the ankle joint angle-shear modulus relationship as the first increase in shear modulus. The slack angle was significantly greater in the medial gastrocnemius (20.7±6.7° plantarflexed position) than in the lateral gastrocnemius (14.9±6.7° plantarflexed position) and soleus (2.0±4.8° dorsiflexed position) and greater in the lateral gastrocnemius than in the soleus. This study provided evidence that the slack angle differs among the triceps surae; the medial gastrocnemius produced passive force at the most plantarflexed position while the slack angle of the soleus was the most dorsiflexed position. Copyright © 2015 Elsevier Ltd. All rights reserved.

Structure and weak hydrogen bonds in liquid acetaldehyde

Directory of Open Access Journals (Sweden)

Cordeiro Maria A. M.

2004-01-01

Full Text Available Monte Carlo simulations have been performed to investigate the structure and hydrogen bonds formation in liquid acetaldehyde. An all atom model for the acetaldehyde have been optimized in the present work. Theoretical values obtained for heat of vaporisation and density of the liquid are in good agreement with experimental data. Graphics of radial distribution function indicate a well structured liquid compared to other similar dipolar organic liquids. Molecular mechanics minimization in gas phase leads to a trimer of very stable structure. The geometry of this complex is in very good agreement with the rdf. The shortest site-site correlation is between oxygen and the carbonyl hydrogen, suggesting that this correlation play a important role in the liquid structure and properties. The OxxxH average distance and the C-HxxxO angle obtained are characteristic of weak hydrogen bonds.

Relaxation of the chemical bond skin chemisorption size matter ZTP mechanics H2O myths

CERN Document Server

Sun, Chang Q

2014-01-01

The aim of this book is to explore the detectable properties of a material to the parameters of bond and non-bond involved and to clarify the interdependence of various properties. This book is composed of four parts; Part I deals with the formation and relaxation dynamics of bond and non-bond during chemisorptions with uncovering of the correlation among the chemical bond, energy band, and surface potential barrier (3B) during reactions; Part II is focused on the relaxation of bonds between atoms with fewer neighbors than the ideal in bulk with unraveling of the bond order-length-strength (BOLS) correlation mechanism, which clarifies the nature difference between nanostructures and bulk of the same substance; Part III deals with the relaxation dynamics of bond under heating and compressing with revealing of rules on the temperature-resolved elastic and plastic properties of low-dimensional materials; Part IV is focused on the asymmetric relaxation dynamics of the hydrogen bond (O:H-O) and the anomalous behav...

Angle-adjustable density field formulation for the modeling of crystalline microstructure

Science.gov (United States)

Wang, Zi-Le; Liu, Zhirong; Huang, Zhi-Feng

2018-05-01

A continuum density field formulation with particle-scale resolution is constructed to simultaneously incorporate the orientation dependence of interparticle interactions and the rotational invariance of the system, a fundamental but challenging issue in modeling the structure and dynamics of a broad range of material systems across variable scales. This generalized phase field crystal-type approach is based upon the complete expansion of particle direct correlation functions and the concept of isotropic tensors. Through applications to the modeling of various two- and three-dimensional crystalline structures, our study demonstrates the capability of bond-angle control in this continuum field theory and its effects on the emergence of ordered phases, and provides a systematic way of performing tunable angle analyses for crystalline microstructures.

Non-silicon substrate bonding mediated by poly(dimethylsiloxane) interfacial coating

Energy Technology Data Exchange (ETDEWEB)

Zhang, Hainan [Department of BioNano Technology, Gachon University, Gyeonggi-do 461-701 (Korea, Republic of); Lee, Nae Yoon, E-mail: nylee@gachon.ac.kr [Department of BioNano Technology, Gachon University, Gyeonggi-do 461-701 (Korea, Republic of); Gachon Medical Research Institute, Gil Medical Center, Inchon 405-760 (Korea, Republic of)

2015-02-01

Graphical abstract: Low-molecular-weight PDMS coating on the surfaces of non-silicon substrates such as thermoplastics ensures permanent sealing with a silicone elastomer, PDMS, simply by surface oxidization followed by ambient condition bonding, mediated by a robust siloxane bond formation at the interface. - Highlights: • Non-silicon thermoplastic was bonded with poly(dimethylsiloxane) silicone elastomer. • Low-molecular-weight PDMS interfacial layer was chemically coated on thermoplastic. • Bonding was realized by corona treatment and physical contact under ambient condition. • Bonding is universally applicable regardless of thermoplastic type and property. • Homogeneous PDMS-like microchannel was obtained inside the thermoplastic-PDMS microdevice. - Abstract: In this paper, we introduce a simple and robust strategy for bonding poly(dimethylsiloxane) (PDMS) with various thermoplastic substrates to fabricate a thermoplastic-based closed microfluidic device and examine the feasibility of using the proposed method for realizing plastic–plastic bonding. The proposed bonding strategy was realized by first coating amine functionality on an oxidized thermoplastic surface. Next, the amine-functionalized surface was reacted with a monolayer of low-molecular-weight PDMS, terminated with epoxy functionality, by forming a robust amine-epoxy bond. Both the PDMS-coated thermoplastic and PDMS were then oxidized and permanently assembled at 25 °C under a pressure of 0.1 MPa for 15 min, resulting in PDMS-like surfaces on all four inner walls of the microchannel. Surface characterizations were conducted, including water contact angle measurement, X-ray photoelectron spectroscopy (XPS), and fluorescence measurement, to confirm the successful coating of the thin PDMS layer on the plastic surface, and the bond strength was analyzed by conducting a peel test, burst test, and leakage test. Using the proposed method, we could successfully bond various thermoplastics such

Interference in a thick plate at large angle of incidence

International Nuclear Information System (INIS)

Tavassoli, M.T.; Shah Shehany, F.

1991-01-01

A new approach to the interference in a plane parallel plate is introduced which is valid for any angle of incidence and any thickness. It is shown that the interference in a plate can be interpreted as the interference in a double-slit and the corresponding parameters are derived. It is also shown that for a particular angle of incidence, which depends only on the refractive index, the interfringes are minimum. It is proved theoretically and verified experimentally that the interference around this particular angle of incidence has several exploitable features which include: a) In thick plates large numbers of equidistant fringes are formed which are very adequate for producing interference gratings. b) It provides, in comparison to the conventional interferometric methods, an easier and more accurate means for direct measurement of wave-length. c) Multiple-beam interference at this particular angle improve the accuracy of the measurement of the fine structures of the atomic spectra, compared to other interferometric methods. (author). 4 refs, 4 figs

The Effect of Glancing Angle Deposition Conditions on the Morphology of a Silver Nanohelix Array

Directory of Open Access Journals (Sweden)

Yi-Jun Jen

2017-09-01

Full Text Available Silver nanohelices were grown on smooth substrates using glancing angle deposition and substrate cooling. Various nanohelix arrays were deposited under different deposition conditions—different deposition rates, substrate spin rates, deposition angles, and substrate temperatures. The effect of deposition conditions on the morphology of each nanohelix array in terms of pitch angle, pitch length, wire diameter, and radius of curvature was investigated. The dependence of circular dichroism on the size of the nanohelix arrays was also measured and demonstrated.

Ceramic Inlays: Effect of Mechanical Cycling and Ceramic Type on Restoration-dentin Bond Strength.

Science.gov (United States)

Trindade, F Z; Kleverlaan, C J; da Silva, L H; Feilzer, A J; Cesar, P F; Bottino, M A; Valandro, L F

2016-01-01

This study aimed to evaluate the bond strength between dentin and five different ceramic inlays in permanent maxillary premolars, with and without mechanical cycling. One hundred permanent maxillary premolars were prepared and divided into 10 groups (n=10) according to the ceramic system (IPS e.Max Press; IPS e.Max CAD; Vita PM9; Vita Mark II; and Vita VM7) and the mechanical cycling factor (with and without [100 N, 2 Hz, 1.2×10(6) cycles]). The inlays were adhesively cemented, and all of the specimens were cut into microbars (1×1 mm, nontrimming method), which were tested under microtensile loading. The failure mode was classified and contact angle, roughness, and microtopographic analyses were performed on each ceramic surface. The mechanical cycling had a significant effect (p=0.0087) on the bond strength between dentin and IPS e.max Press. The Vita Mark II group had the highest bond strength values under both conditions, with mechanical cycling (9.7±1.8 MPa) and without (8.2±1.9 MPa), while IPS e.Max CAD had the lowest values (2.6±1.6 and 2.2±1.4, respectively). The adhesive failure mode at the ceramic/cement interface was the most frequent. Vita Mark II showed the highest value of average roughness. IPS e.max Press and Vita Mark II ceramics presented the lowest contact angles. In conclusion, the composition and manufacturing process of ceramics seem to have an influence on the ceramic surface and resin cement bond strength. Mechanical cycling did not cause significant degradation on the dentin and ceramic bond strength under the configuration used.

Effect of canal length and curvature on working length alteration with WaveOne reciprocating files.

Science.gov (United States)

Berutti, Elio; Chiandussi, Giorgio; Paolino, Davide Salvatore; Scotti, Nicola; Cantatore, Giuseppe; Castellucci, Arnaldo; Pasqualini, Damiano

2011-12-01

This study evaluated the working length (WL) modification after instrumentation with WaveOne Primary (Dentsply Maillefer, Ballaigues, Switzerland) reciprocating files and the incidence of overinstrumentation in relation to the initial WL. Thirty-two root canals of permanent teeth were used. The angles of curvature of the canals were calculated on digital radiographs. The initial WL with K-files was transferred to the matched WaveOne Primary reciprocating files. After glide paths were established with PathFile (Dentsply Maillefer, Ballaigues, Switzerland), canals were shaped with WaveOne Primary referring to the initial WL. The difference between the postinstrumentation canal length and the initial canal length was analyzed by using a fiberoptic inspection microscope. Data were analyzed with a balanced 2-way factorial analysis of variance (P < .05). Referring to the initial WL, 24 of 32 WaveOne Primary files projected beyond the experimental apical foramen (minimum-maximum, 0.14-0.76 mm). A significant decrease in the canal length after instrumentation (95% confidence interval ranging from -0.34 mm to -0.26 mm) was detected. The canal curvature significantly influenced the WL variation (F(1) = 30.65, P < .001). The interaction between the initial canal length and the canal curvature was statistically significant (F(2) = 4.38, P = .014). Checking the WL before preparation of the apical third of the root canal is recommended when using the new WaveOne NiTi single-file system. Copyright © 2011 American Association of Endodontists. Published by Elsevier Inc. All rights reserved.

Bond strength of cementitious borehole plugs in welded tuff

International Nuclear Information System (INIS)

Akgun, H.; Daemen, J.J.K.

1991-02-01

Axial loads on plugs or seals in an underground repository due to gas, water pressures and temperature changes induced subsequent to waste and plug emplacement lead to shear stresses at the plug/rock contact. Therefore, the bond between the plug and rock is a critical element for the design and effectiveness of plugs in boreholes, shafts or tunnels. This study includes a systematic investigation of the bond strength of cementitious borehole plugs in welded tuff. Analytical and numerical analysis of borehole plug-rock stress transfer mechanics is performed. The interface strength and deformation are studied as a function of Young's modulus ratio of plug and rock, plug length and rock cylinder outside-to-inside radius ratio. The tensile stresses in and near an axially loaded plug are analyzed. The frictional interface strength of an axially loaded borehole plug, the effect of axial stress and lateral external stress, and thermal effects are also analyzed. Implications for plug design are discussed. The main conclusion is a strong recommendation to design friction plugs in shafts, drifts, tunnels or boreholes with a minimum length to diameter ratio of four. Such a geometrical design will reduce tensile stresses in the plug and in the host rock to a level which should minimize the risk of long-term deterioration caused by excessive tensile stresses. Push-out tests have been used to determine the bond strength by applying an axial load to cement plugs emplaced in boreholes in welded tuff cylinders. A total of 130 push-out tests have been performed as a function of borehole size, plug length, temperature, and degree of saturation of the host tuff. The use of four different borehole radii enables evaluation of size effects. 119 refs., 42 figs., 20 tabs

Enhanced photocatalytic degradation of Amaranth dye on mesoporous anatase TiO2: evidence of C-N, N[double bond, length as m-dash]N bond cleavage and identification of new intermediates.

Science.gov (United States)

Naik, Amarja P; Salkar, Akshay V; Majik, Mahesh S; Morajkar, Pranay P

2017-07-01

The photocatalytic degradation mechanism of Amaranth, a recalcitrant carcinogenic azo dye, was investigated using mesoporous anatase TiO 2 under sunlight. Mesoporous anatase TiO 2 of a high photocatalytic activity has been synthesized using a sol-gel method and its photocatalytic activity for the degradation of Amaranth dye has been evaluated with respect to Degussa P25. The effect of bi-dentate complexing agents like oxalic acid, ethylene glycol and urea on the surface properties of TiO 2 catalyst has been investigated using TG-DTA, FTIR, HR-TEM, SAED, PXRD, EDS, UV-DRS, PL, BET N 2 adsorption-desorption isotherm studies and BJH analysis. The influence of catalyst properties such as the mesoporous network, pore volume and surface area on the kinetics of degradation of Amaranth as a function of irradiation time under natural sunlight has been monitored using UV-Vis spectroscopy. The highest rate constant value of 0.069 min -1 was obtained for the photocatalytic degradation of Amaranth using TiO 2 synthesized via a urea assisted sol-gel synthesis method. The effect of the reaction conditions such as pH, TiO 2 concentration and Amaranth concentration on the photodegradation rate has been investigated. The enhanced photocatalytic activity of synthesized TiO 2 in comparison with P25 is attributed to the mesoporous nature of the catalyst leading to increased pore diameter, pore volume, surface area and enhanced charge carrier separation efficiency. New intermediates of photocatalytic degradation of Amaranth, namely, sodium-3-hydroxynaphthalene-2,7-disulphonate, 3-hydroxynaphthalene, sodium-4-aminonaphthalenesulphonate and sodium-4-aminobenzenesulphonate have been identified using LC-ESI-MS for the very first time, providing direct evidence for simultaneous bond cleavage pathways (-C-N-) and (-N[double bond, length as m-dash]N-). A new plausible mechanism of TiO 2 catalysed photodegradation of Amaranth along with the comparison of its toxicity to that of its degradation

A metallization and bonding approach for high performance carbon nanotube thermal interface materials

International Nuclear Information System (INIS)

Cross, Robert; Graham, Samuel; Cola, Baratunde A; Fisher, Timothy; Xu Xianfan; Gall, Ken

2010-01-01

A method has been developed to create vertically aligned carbon nanotube (VACNT) thermal interface materials that can be attached to a variety of metallized surfaces. VACNT films were grown on Si substrates using standard CVD processing followed by metallization using Ti/Au. The coated CNTs were then bonded to metallized substrates at 220 deg. C. By reducing the adhesion of the VACNTs to the growth substrate during synthesis, the CNTs can be completely transferred from the Si growth substrate and used as a die attachment material for electronic components. Thermal resistance measurements using a photoacoustic technique showed thermal resistances as low as 1.7 mm 2 K W -1 for bonded VACNT films 25-30 μm in length and 10 mm 2 K W -1 for CNTs up to 130 μm in length. Tensile testing demonstrated a die attachment strength of 40 N cm -2 at room temperature. Overall, these metallized and bonded VACNT films demonstrate properties which are promising for next-generation thermal interface material applications.

An Ab Initio MP2 Study of HCN-HX Hydrogen Bonded Complexes

Directory of Open Access Journals (Sweden)

Araújo Regiane C.M.U.

1998-01-01

Full Text Available An ab initio MP2/6-311++G** study has been performed to obtain geometries, binding energies and vibrational properties of HCN-HX H-bonded complexes with X = F, Cl, NC, CN and CCH. These MP2/6-311++G** results have revealed that: (i the calculated H-bond lengths are in very good agreement with the experimental ones; (ii the H-bond strength is associated with the intermolecular charge transfer and follows the order: HCN-HNC ~ HCN-HF > HCN-HCl ~ HCN-HCN > HCN-HCCH; (iii BSSE correction introduces an average reduction of 2.4 kJ/mol on the MP2/6-311++G** binding energies, i.e. 11% of the uncorrected binding energy; (iv the calculated zero-point energies reduce the stability of these complexes and show a good agreement with the available experimental values; (v the H-X stretching frequency is shifted downward upon H-bond formation. This displacement is associated with the H-bond length; (vi The more pronounced effect on the infrared intensities occurs with the H-X stretching intensity. It is much enhanced after complexation due to the charge-flux term; (vii the calculated intermolecular stretching frequencies are in very good agreement with the experimental ones; and, finally, (viii the results obtained for the HCN-HX complexes follow the same profile as those found for the acetylene-HX series but, in the latter case, the effects on the properties of the free molecules due to complexation are less pronounced than those in HCN-HX.

Dynamic MR assessment of the anorectal angle and puborectalis muscle in pediatric patients with anismus: technique and feasibility.

Science.gov (United States)

Chu, Winnie C W; Tam, Yuk-him; Lam, Wynnie W M; Ng, Alex W H; Sit, Frances; Yeung, Chung-kwong

2007-05-01

To assess the feasibility of dynamic breath-hold MRI for evaluating changes in the anorectal angle and movements of the pelvic-floor musculature (puborectalis) during resting and straining states in pediatric patients presenting with anismus. Six pediatric patients (7-13 years old) with chronic constipation and manometric evidence of anismus were assessed by dynamic breath-hold MRI. Changes in the anorectal angle, the degree of pelvic-floor descent, and the thickness and length of the puborectalis muscles were measured during rest and straining. The findings were compared with those obtained in six age- and sex-matched controls. The children with anismus had a smaller anorectal angle during straining, and the angle decreased from rest to defecation. The puborectalis also became paradoxically shortened and thickened during straining in the anismus group. There were significant differences between the two groups in terms of the change of degree of the anorectal angle, and the thickness and length of the puborectalis muscle during straining. Fast dynamic MRI is feasible for evaluating pelvic-floor movement in pediatric patients. Preliminary results suggest that children with anismus have a smaller anorectal angle and a different puborectalis configuration compared to controls. (c) 2007 Wiley-Liss, Inc.

A tensegrity model for hydrogen bond networks in proteins.

Science.gov (United States)

Bywater, Robert P

2017-05-01

Hydrogen-bonding networks in proteins considered as structural tensile elements are in balance separately from any other stabilising interactions that may be in operation. The hydrogen bond arrangement in the network is reminiscent of tensegrity structures in architecture and sculpture. Tensegrity has been discussed before in cells and tissues and in proteins. In contrast to previous work only hydrogen bonds are studied here. The other interactions within proteins are either much stronger - covalent bonds connecting the atoms in the molecular skeleton or weaker forces like the so-called hydrophobic interactions. It has been demonstrated that the latter operate independently from hydrogen bonds. Each category of interaction must, if the protein is to have a stable structure, balance out. The hypothesis here is that the entire hydrogen bond network is in balance without any compensating contributions from other types of interaction. For sidechain-sidechain, sidechain-backbone and backbone-backbone hydrogen bonds in proteins, tensegrity balance ("closure") is required over the entire length of the polypeptide chain that defines individually folding units in globular proteins ("domains") as well as within the repeating elements in fibrous proteins that consist of extended chain structures. There is no closure to be found in extended structures that do not have repeating elements. This suggests an explanation as to why globular domains, as well as the repeat units in fibrous proteins, have to have a defined number of residues. Apart from networks of sidechain-sidechain hydrogen bonds there are certain key points at which this closure is achieved in the sidechain-backbone hydrogen bonds and these are associated with demarcation points at the start or end of stretches of secondary structure. Together, these three categories of hydrogen bond achieve the closure that is necessary for the stability of globular protein domains as well as repeating elements in fibrous proteins.

Introducing DInaMo: A Package for Calculating Protein Circular Dichroism Using Classical Electromagnetic Theory

Directory of Open Access Journals (Sweden)

Igor V. Uporov

2015-09-01

Full Text Available The dipole interaction model is a classical electromagnetic theory for calculating circular dichroism (CD resulting from the π-π* transitions of amides. The theoretical model, pioneered by J. Applequist, is assembled into a package, DInaMo, written in Fortran allowing for treatment of proteins. DInaMo reads Protein Data Bank formatted files of structures generated by molecular mechanics or reconstructed secondary structures. Crystal structures cannot be used directly with DInaMo; they either need to be rebuilt with idealized bond angles and lengths, or they need to be energy minimized to adjust bond lengths and bond angles because it is common for crystal structure geometries to have slightly short bond lengths, and DInaMo is sensitive to this. DInaMo reduces all the amide chromophores to points with anisotropic polarizability and all nonchromophoric aliphatic atoms including hydrogens to points with isotropic polarizability; all other atoms are ignored. By determining the interactions among the chromophoric and nonchromophoric parts of the molecule using empirically derived polarizabilities, the rotational and dipole strengths are determined leading to the calculation of CD. Furthermore, ignoring hydrogens bound to methyl groups is initially explored and proves to be a good approximation. Theoretical calculations on 24 proteins agree with experiment showing bands with similar morphology and maxima.

Crystal structure of ethyl 2-(diethoxyphosphoryl-2-(2,3,4-trimethoxyphenylacetate

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Moritz Schubert

2014-09-01

Full Text Available The title compound, C17H27O8P, was prepared by Michaelis–Arbuzov reaction of ethyl 2-bromo-2-(2,3,4-trimethoxyphenylacetate and triethyl phosphite. Such compounds rarely crystallize, but single crystals were recovered after the initial oil was left for approximately 10 years. The bond angle of the sp3-hybridized C atom connecting the benzene derivative with the phospho unit is widened marginally [112.5 (2°]. The terminal P—O bond length of 1.464 (2 Å clearly indicates a double bond, whereas the two O atoms of the ethoxy groups connected to the phosphorous atom have bond lengths of 1.580 (2 Å and 1.581 (3 Å. The three methoxy groups emerge out of the benzene-ring plane due to steric hindrance [C—C—O—C torsion angles = −179.9 (3°, −52.9 (4° and 115.3 (4°]. In the crystal, inversion dimers linked by pairs of C—H...O=P hydrogen bonds generate R22(14 loops. The chosen crystal was modelled as a non-merohedral twin.

Analysis on Adhesively-Bonded Joints of FRP-steel Composite Bridge under Combined Loading: Arcan Test Study and Numerical Modeling

Directory of Open Access Journals (Sweden)

Xu Jiang

2016-01-01

Full Text Available The research presented in this paper is an experimental study and numerical analysis on mechanical behavior of the adhesively-bonded joint between FRP sandwich bridge deck and steel girder. Generally, there are three typical stress states in the adhesively-bonded joint: shear stress, tensile stress, and combination of both. To realize these stress states in the adhesively-bonded joint during tests, a specific loading device is developed with the capacity of providing six different loading angles, which are 0°(pure tension, 18°, 36°, 54°, 72° and 90°(pure shear. Failure modes of adhesively-bonded joints are investigated. It indicates that, for the pure shear loading, the failure mode is the cohesive failure (near the interface between the adhesive layer and the steel support in the adhesive layer. For the pure tensile and combined loading conditions, the failure mode is the combination of fiber breaking, FRP delamination and interfacial adhesion failure between the FRP sandwich deck and the adhesive layer. The load-bearing capacities of adhesive joints under combined loading are much lower than those of the pure tensile and pure shear loading conditions. According to the test results of six angle loading conditions, a tensile/shear failure criterion of the adhesively-bonded joint is obtained. By using Finite Element (FE modeling method, linear elastic simulations are performed to characterize the stress distribution throughout the adhesively-bonded joint.

Bonding characteristics in NiAl intermetallics with O impurity: a first-principles computational tensile test

International Nuclear Information System (INIS)

Hu Xuelan; Zhang Ying; Lu Guanghong; Wang Tianmin

2009-01-01

We have performed a first-principles computational tensile test on NiAl intermetallics with O impurity along the [001] crystalline direction on the (110) plane to investigate the tensile strength and the bonding characteristics of the NiAl-O system. We show that the ideal tensile strength is largely reduced due to the presence of O impurity in comparison with pure NiAl. The investigations of the atomic configuration and bond-length evolution show that O prefers to bond with Al, forming an O-Al cluster finally with the break of O-Ni bonds. The O-Ni bonds are demonstrated to be weaker than the O-Al bonds, and the reduced tensile strength originates from such weaker O-Ni bonds. A void-like structure forms after the break of the O-Ni and some Ni-Al bonds. Such a void-like structure can act as the initial nucleation or the propagation path of the crack, and thus produce large effects on the mechanical properties of NiAl.

Saturated bonds and anomalous electronic transport in transition-metal aluminides

Energy Technology Data Exchange (ETDEWEB)

Schmidt, T.

2006-05-22

This thesis deals with the special electronic properties of the transition-metal aluminides. Following quasicrystals and their approximants it is shown that even materials with small elementary cells exhibit the same surprising effects. So among the transition-metal aluminides also semi-metallic and semiconducting compounds exist, although if they consist of classic-metallic components like Fe, Al, or Cr. These properties are furthermore coupled with a deep pseusogap respectively gap in the density of states and strongly covalent bonds. Bonds are described in this thesis by two eseential properties. First by the bond charge and second by the energetic effect of the bond. It results that in the caes of semiconducting transition-metal aluminides both a saturation of certain bonds and a bond-antibond alteration in the Fermi level is present. By the analysis of the near-order in form of the so-calles coordination polyeders it has been succeeded to establish a simple rule for semiconductors, the five-fold coordination for Al. This rule states that aluminium atoms with their three valence electrons are not able to build more than five saturated bonds to their nearest transition-metal neighbours. In excellent agreement with the bond angles predicted theoretically under assumption of equal-type bonds it results that all binary transition-element aluminide semiconductors exhibit for the Al atoms the same near order. Typical values for specific resistances of the studied materials at room temperature lie in the range of some 100 {mu}{omega}cm, which is farly larger than some 10 {mu}{omega}cm as in the case of the unalloyed metals. SUrprising is furthermore a high transport anisotropy with a ratio of the specific resistances up to 3.0. An essential result of this thesis can be seen in the coupling of the properties of the electronic transport and the bond properties. The small conducitivities could be explained by small values in the density of states and a bond

Fragility and cooperativity concepts in hydrogen-bonded organic glasses

Energy Technology Data Exchange (ETDEWEB)

Delpouve, N., E-mail: delpouve.nicolas@gmail.com [AMME-LECAP EA 4528 International Laboratory, University of Rouen, Avenue de l' Universite BP 12, 76801 Saint Etienne du Rouvray (France); Vuillequez, A.; Saiter, A.; Youssef, B.; Saiter, J.M. [AMME-LECAP EA 4528 International Laboratory, University of Rouen, Avenue de l' Universite BP 12, 76801 Saint Etienne du Rouvray (France)

2012-09-01

Molecular dynamics at the glass transition of three lactose/oil glassy systems have been investigated according to the cooperativity and fragility approaches. From Donth's approach, the cooperativity length is estimated by modulated temperature calorimetric measurements. Results reveal that modification of the disaccharide by oil leads to increase the disorder degree in the lactose, the size of the cooperative domains and the fragility index. These particular hydrogen-bonded organic glasses follow the general tendency observed on organic and inorganic polymers: the higher the cooperativity length, the higher the value of the fragility index at T{sub g}.

In Vitro Comparison of the Bond Strength between Ceramic Repair Systems and Ceramic Materials and Evaluation of the Wettability.

Science.gov (United States)

Kocaağaoğlu, Hasan; Manav, Taha; Albayrak, Haydar

2017-04-01

When fracture of an all-ceramic restoration occurs, it can be necessary to repair without removing the restoration. Although there are many studies about the repair of metal-ceramic restorations, there are few about all-ceramic restorations. The aim of this study was to evaluate the shear bond strength between ceramic repair systems and esthetic core materials and to evaluate the wettability of all-ceramic core materials. Disk-like specimens (N = 90) made of three dental ceramic infrastructure materials (zirconia ceramic, alumina ceramic, glass ceramic) were polished with silicon carbide paper, prepared for bonding (abrasion with 30 μm diamond rotary cutting instrument). Thirty specimens of each infrastructure were obtained. Each infrastructure group was divided into three subgroups; they were bonded using 3 repair systems: Bisco Intraoral Repair Kit, Cimara & Cimara Zircon Repair System, and Clearfil Repair System. After 1200 thermocycles, shear bond strength was measured in a universal testing machine at a 0.5 mm/min crosshead speed. In addition, the contact angle values of the infrastructures after surface treatments were examined for wettability. Data were analyzed by using ANOVA and Tukey post hoc tests. Although there were no significant differences among the repair systems (p > 0.05) in the glass ceramic and zirconia groups, a significant difference was found among the repair systems in alumina infrastructure (p 0.05); however, a statistically significant difference was found among the repair systems (p < 0.05). No difference was found among the infrastructures and repair systems in terms of contact angle values. Cimara & Cimara Zircon Repair System had higher bond strength values than the other repair systems. Although no difference was found among the infrastructures and repair systems, contact wettability angle was decreased by surface treatments compared with polished surfaces. © 2015 by the American College of Prosthodontists.

Investigation on the mechanism of nitrogen plasma modified PDMS bonding with SU-8

Energy Technology Data Exchange (ETDEWEB)

Yang, Chengxin; Yuan, Yong J., E-mail: yongyuan@swjtu.edu.cn

2016-02-28

Graphical abstract: - Highlights: • Different nitrogen plasma processes modified PDMS bonding with SU-8 had been studied. • The effect of nitrogen plasma modification would produce the best result and the recovery of PDMS hydrophobicity could be delayed. - Abstract: Polydimethylsiloxane (PDMS) and SU-8 are both widely used for microfluidic system. However, it is difficult to permanently seal SU-8 microfluidic channels using PDMS with conventional methods. Previous efforts of combining these two materials mainly employed oxygen plasma modified PDMS. The nitrogen plasma modification of PDMS bonding with SU-8 is rarely studied in recent years. In this work, the mechanism of nitrogen plasma modified PDMS bonding with SU-8 was investigated. The fourier-transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS) and contact angle of a water droplet were used to analyze the nitrogen plasma modified surface and the hydrophilic stability of PDMS samples. Pull-off tests were used for estimating the bonding effect of interface between nitrogen plasma modified PDMS and SU-8.

The study on length and diameter ratio of nail as preliminary design for slope stabilization

Science.gov (United States)

Gunawan, Indra; Silmi Surjandari, Niken; Muslih Purwana, Yusep

2017-11-01

Soil nailing technology has been widely applied in practice for reinforced slope. The number of studies for the effective design of nail-reinforced slopes has also increased. However, most of the previous study was focused on a safety factor of the slope; the ratio of length and diameter itself has likely never been studied before. The aim of this study is to relate the length and diameter ratio of the nail with the safety factor of the 20 m height of sand slope in the various angle of friction and steepness of the slope. Simplified Bishop method was utilized to analyze the safety factor of the slope. This study is using data simulation to calculate the safety factor of the slope with soil nailing reinforcement. The results indicate that safety factor of slope stability increases with the increase of length and diameter ratio of the nail. At any angle of friction and steepness of the slope, certain effective length and diameter ratio was obtain. These results may be considered as a preliminary design for slope stabilization.

Surface Characterization of Some Novel Bonded Phase Packing Materials for HPLC Columns Using MAS-NMR Spectroscopy

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Jude Abia

2015-03-01

Full Text Available Information on the surface properties of three novel chemically bonded phase packing materials for High performance liquid chromatography (HPLC were obtained using spectra obtained by solid state cross-polarization (CP magic-angle spinning (MAS nuclear magnetic resonance (NMR spectroscopic experiments for the 29Si, and 13C nuclei. These packing materials were: Cogent bidentate C18 bonded to type-C silica, hybrid packing materials XTerra MS C18, and XBridge Prep. C18. The spectra obtained using cross-polarization magic angle spinning (CP-MAS on the Cogent bidentate C18 bonded to type-C silica show the surface to be densely populated with hydride groups (Si-H, with a relative surface coverage exceeding 80%. The hybrid packing materials XTerra and XBridge gave spectra that reveal the silicon atoms to be bonded to organic moieties embedded in the molecular structure of these materials with over 90% of the alkyl silicon atoms found within the completely condensed silicon environments. The hydrolytic stability of these materials were investigated in acidic aqueous solutions at pHs of 7.0 and 3.0, and it was found that while the samples of XTerra and XBridge were not affected by hydrolysis at this pH range, the sample of Cogent lost a significant proportion of its Si-H groups after five days of treatment in acidic aqueous solution.

Hydrogen Bonding in DNA Base Pairs: Reconciliation of Theory and Experiment

NARCIS (Netherlands)

Fonseca Guerra, C.; Bickelhaupt, F.M.; Snijders, J.G.; Baerends, E.J.

2000-01-01

Up till now, there has been a significant disagreement between theory and experiment regarding hydrogen bond lengths in Watson - Crick base pairs. To investigate the possible sources of this discrepancy, we have studied numerous model systems for adenine - thymine (AT) and guanine - cytosine (GC)

Effect of quantum nuclear motion on hydrogen bonding

Science.gov (United States)

McKenzie, Ross H.; Bekker, Christiaan; Athokpam, Bijyalaxmi; Ramesh, Sai G.

2014-05-01

This work considers how the properties of hydrogen bonded complexes, X-H⋯Y, are modified by the quantum motion of the shared proton. Using a simple two-diabatic state model Hamiltonian, the analysis of the symmetric case, where the donor (X) and acceptor (Y) have the same proton affinity, is carried out. For quantitative comparisons, a parametrization specific to the O-H⋯O complexes is used. The vibrational energy levels of the one-dimensional ground state adiabatic potential of the model are used to make quantitative comparisons with a vast body of condensed phase data, spanning a donor-acceptor separation (R) range of about 2.4 - 3.0 Å, i.e., from strong to weak hydrogen bonds. The position of the proton (which determines the X-H bond length) and its longitudinal vibrational frequency, along with the isotope effects in both are described quantitatively. An analysis of the secondary geometric isotope effect, using a simple extension of the two-state model, yields an improved agreement of the predicted variation with R of frequency isotope effects. The role of bending modes is also considered: their quantum effects compete with those of the stretching mode for weak to moderate H-bond strengths. In spite of the economy in the parametrization of the model used, it offers key insights into the defining features of H-bonds, and semi-quantitatively captures several trends.

Effect of quantum nuclear motion on hydrogen bonding

International Nuclear Information System (INIS)

McKenzie, Ross H.; Bekker, Christiaan; Athokpam, Bijyalaxmi; Ramesh, Sai G.

2014-01-01

This work considers how the properties of hydrogen bonded complexes, X–H⋯Y, are modified by the quantum motion of the shared proton. Using a simple two-diabatic state model Hamiltonian, the analysis of the symmetric case, where the donor (X) and acceptor (Y) have the same proton affinity, is carried out. For quantitative comparisons, a parametrization specific to the O–H⋯O complexes is used. The vibrational energy levels of the one-dimensional ground state adiabatic potential of the model are used to make quantitative comparisons with a vast body of condensed phase data, spanning a donor-acceptor separation (R) range of about 2.4 − 3.0 Å, i.e., from strong to weak hydrogen bonds. The position of the proton (which determines the X–H bond length) and its longitudinal vibrational frequency, along with the isotope effects in both are described quantitatively. An analysis of the secondary geometric isotope effect, using a simple extension of the two-state model, yields an improved agreement of the predicted variation with R of frequency isotope effects. The role of bending modes is also considered: their quantum effects compete with those of the stretching mode for weak to moderate H-bond strengths. In spite of the economy in the parametrization of the model used, it offers key insights into the defining features of H-bonds, and semi-quantitatively captures several trends

Force-field parameters of the Psi and Phi around glycosidic bonds to oxygen and sulfur atoms.

Science.gov (United States)

Saito, Minoru; Okazaki, Isao

2009-12-01

The Psi and Phi torsion angles around glycosidic bonds in a glycoside chain are the most important determinants of the conformation of a glycoside chain. We determined force-field parameters for Psi and Phi torsion angles around a glycosidic bond bridged by a sulfur atom, as well as a bond bridged by an oxygen atom as a preparation for the next study, i.e., molecular dynamics free energy calculations for protein-sugar and protein-inhibitor complexes. First, we extracted the Psi or Phi torsion energy component from a quantum mechanics (QM) total energy by subtracting all the molecular mechanics (MM) force-field components except for the Psi or Phi torsion angle. The Psi and Phi energy components extracted (hereafter called "the remaining energy components") were calculated for simple sugar models and plotted as functions of the Psi and Phi angles. The remaining energy component curves of Psi and Phi were well represented by the torsion force-field functions consisting of four and three cosine functions, respectively. To confirm the reliability of the force-field parameters and to confirm its compatibility with other force-fields, we calculated adiabatic potential curves as functions of Psi and Phi for the model glycosides by adopting the Psi and Phi force-field parameters obtained and by energetically optimizing other degrees of freedom. The MM potential energy curves obtained for Psi and Phi well represented the QM adiabatic curves and also these curves' differences with regard to the glycosidic oxygen and sulfur atoms. Our Psi and Phi force-fields of glycosidic oxygen gave MM potential energy curves that more closely represented the respective QM curves than did those of the recently developed GLYCAM force-field. (c) 2009 Wiley Periodicals, Inc.

The effect of pressure on the near-neighbor distance in water

International Nuclear Information System (INIS)

Whalley, E.

1975-01-01

When liquid water is compressed, the O--O hydrogen bonds tend to contract because of the direct effect of the pressure, and the O--O--O angles tend to deviate more from the tetrahedral. The coupling between the O--O stretching and O--O--O angle bending is such that the change of the angles tends to increase the bond lengths. The net effect of pressure is the resultant of the direct contraction and the indirect expansion. It is suggested that the actual contraction can be measured by the effect of pressure on the O--H or O--D stretching frequencies of HDO in dilute solution in D 2 O or H 2 O. The application of this suggestion to literature data shows that the bond contracts only about 0.3 of the rate that the hydrogen bond in ice contracts. No doubt the contraction due to the direct effect of pressure is largely compensated by the expansion due to the distortion of the O--O--O angles

Hydrogen bonded C-H···Y (Y = O, S, Hal) molecular complexes: A natural bond orbital analysis

Science.gov (United States)

Isaev, A. N.

2016-03-01

Hydrogen bonded C-H···Y complexes formed by H2O, H2S molecules, hydrogen halides, and halogen-ions with methane, halogen substituted methane as well as with the C2H2 and NCH molecules were studied at the MP2/aug-cc-pVDZ level. The structure of NBOs corresponding to lone pair of acceptor Y, n Y, and vacant anti-σ-bond C-H of proton donor was analyzed and estimates of second order perturbation energy E(2) characterizing donor-acceptor n Y → σ C-H * charge-transfer interaction were obtained. Computational results for complexes of methane and its halogen substituted derivatives show that for each set of analogous structures, the EnY→σ*C-H (2) energy tends to grow with an increase in the s-component percentage in the lone pair NBO of acceptor Y. Calculations for different C···Y distances show that the equilibrium geometries of complexes lie in the region where the E(2) energy is highest and it changes symbatically with the length of the covalent E-H bond when the R(C···Y) distance is varied. The performed analysis allows us to divide the hydrogen bonded complexes into two groups, depending on the pattern of overlapping for NBOs of the hydrogen bridge.

Knee joint angle affects EMG-force relationship in the vastus intermedius muscle.

Science.gov (United States)

Saito, Akira; Akima, Hiroshi

2013-12-01

It is not understood how the knee joint angle affects the relationship between electromyography (EMG) and force of four individual quadriceps femoris (QF) muscles. The purpose of this study was to examine the effect of the knee joint angle on the EMG-force relationship of the four individual QF muscles, particularly the vastus intermedius (VI), during isometric knee extensions. Eleven healthy men performed 20-100% of maximal voluntary contraction (MVC) at knee joint angles of 90°, 120° and 150°. Surface EMG of the four QF synergists was recorded and normalized by the root mean square during MVC. The normalized EMG of the four QF synergists at a knee joint angle of 150° was significantly lower than that at 90° and 120° (P knee joint angle of 150°. Furthermore, the neuromuscular activation of the VI was the most sensitive to change in muscle length among the four QF synergistic muscles. Copyright © 2013 Elsevier Ltd. All rights reserved.

Pramana – Journal of Physics | Indian Academy of Sciences

Indian Academy of Sciences (India)

2017-06-20

Jun 20, 2017 ... Geometrical parameters such as bond length and bond angle are very close to the single ruffle layer of rhombohedral antimony. Phonon dispersion along the high symmetry point of the Brillouin zone does not signify any soft mode. Electronic indirect band gap of 1.61 eV is observed for the single-layer ...

Parental care influences leukocyte telomere length with gender specificity in parents and offsprings.

Science.gov (United States)

Enokido, Masanori; Suzuki, Akihito; Sadahiro, Ryoichi; Matsumoto, Yoshihiko; Kuwahata, Fumikazu; Takahashi, Nana; Goto, Kaoru; Otani, Koichi

2014-10-03

There have been several reports suggesting that adverse childhood experiences such as physical maltreatment and long institutionalization influence telomere length. However, there has been no study examining the relationship of telomere length with variations in parental rearing. In the present study, we examined the relationship of leukocyte telomere length with parental rearing in healthy subjects. The subjects were 581 unrelated healthy Japanese subjects. Perceived parental rearing was assessed by the Parental Bonding Instrument consisting of the care and protection factors. Leukocyte relative telomere length was determined by a quantitative real-time PCR method for a ratio of telomere/single copy gene. In the multiple regression analyses, shorter telomere length in males was related to lower scores of paternal care (β = 0.139, p care (β = 0.195, p parental care and telomere length which covers both lower and higher ends of parental care, and that the effects of parental care on telomere length are gender-specific in parents and offsprings.

Small-angle neutron scattering instrument at MINT

International Nuclear Information System (INIS)

Mohd Ali Sufi; Yusof Abdullah; Razali Kassim; Hamid; Shahidan Radiman; Mohammad Deraman; Abdul Ghaffar Ramli

1996-01-01

The Small Angle Neutron Scattering (SANS) Instrument has been developed at Malaysian Institute for Nuclear Technology Research (MINT) for studying structural properties of materials on the length scale 1 nm to 100 nm. This is the length scale which is relevant for many topics within soft condensed matter, like polymers, colloids, biological macromolecules, etc. The SANS is a complementary technique to X-ray and electron scattering. However, while these later techniques give information on structures near surface, SANS concerns the structure of the bulk. Samples studied by SANS technique are typically bulk materials of the sizes mm's to cm's, or materials dissolved in a liquid. This paper described the general characteristics of SANS instrument as well as the experimental formulation in neutron scattering. The preliminary results obtained by this instrument are shown

Anomalous and resonance small-angle scattering

International Nuclear Information System (INIS)

Epperson, J.E.; Thiyagarajan, P.

1988-01-01

Significant changes in the small-angle scattered intensity can be induced by making measurements with radiation close to an absorption edge of an appropriate atomic species contained in the sample. These changes can be related quantitatively to the real and imaginary anomalous-dispersion terms for the scattering factor (X-rays) or scattering length (neutrons). The physics inherent in these anomalous-dispersion terms is first discussed before consideration of how they enter the relevant scattering theory. Two major areas of anomalous-scattering research have emerged; macromolecules in solution and unmixing of metallic alloys. Research in each area is reviewed, illustrating both the feasibility and potential of these techniques. All the experimental results reported to date have been obtained with X-rays. However, it is pointed out that the formalism is the same for the analog experiment with neutrons, and a number of suitable isotopes exist which exhibit resonance in an accessible range of energy. Potential applications of resonance small-angle neutron scattering are discussed. (orig.)

Contact angle of a nanodrop on a nanorough solid surface.

Science.gov (United States)

Berim, Gersh O; Ruckenstein, Eli

2015-02-21

The contact angle of a cylindrical nanodrop on a nanorough solid surface is calculated, for both hydrophobic and hydrophilic surfaces, using the density functional theory. The emphasis of the paper is on the dependence of the contact angle on roughness. The roughness is modeled by rectangular pillars of infinite length located on the smooth surface of a substrate, with fluid-pillar interactions different in strength from the fluid-substrate ones. It is shown that for hydrophobic substrates the trend of the contact angle to increase with increasing roughness, which was noted in all previous studies, is not universally valid, but depends on the fluid-pillar interactions, pillar height, interpillar distance, as well as on the size of the drop. For hydrophilic substrate, an unusual kink-like dependence of the contact angle on the nanodrop size is found which is caused by the change in the location of the leading edges of the nanodrop on the surface. It is also shown that the Wenzel and Cassie-Baxter equations can not explain all the peculiarities of the contact angle of a nanodrop on a nanorough surface.

A novel disulfide bond in the SH2 Domain of the C-terminal Src kinase controls catalytic activity.

Science.gov (United States)

Mills, Jamie E; Whitford, Paul C; Shaffer, Jennifer; Onuchic, Jose N; Adams, Joseph A; Jennings, Patricia A

2007-02-02

The SH2 domain of the C-terminal Src kinase [Csk] contains a unique disulfide bond that is not present in other known SH2 domains. To investigate whether this unusual disulfide bond serves a novel function, the effects of disulfide bond formation on catalytic activity of the full-length protein and on the structure of the SH2 domain were investigated. The kinase activity of full-length Csk decreases by an order of magnitude upon formation of the disulfide bond in the distal SH2 domain. NMR spectra of the fully oxidized and fully reduced SH2 domains exhibit similar chemical shift patterns and are indicative of similar, well-defined tertiary structures. The solvent-accessible disulfide bond in the isolated SH2 domain is highly stable and far from the small lobe of the kinase domain. However, reduction of this bond results in chemical shift changes of resonances that map to a cluster of residues that extend from the disulfide bond across the molecule to a surface that is in direct contact with the small lobe of the kinase domain in the intact molecule. Normal mode analyses and molecular dynamics calculations suggest that disulfide bond formation has large effects on residues within the kinase domain, most notably within the active-site cleft. Overall, the data indicate that reversible cross-linking of two cysteine residues in the SH2 domain greatly impacts catalytic function and interdomain communication in Csk.

Correlation between protein secondary structure, backbone bond angles, and side-chain orientations

Science.gov (United States)

Lundgren, Martin; Niemi, Antti J.

2012-08-01

We investigate the fine structure of the sp3 hybridized covalent bond geometry that governs the tetrahedral architecture around the central Cα carbon of a protein backbone, and for this we develop new visualization techniques to analyze high-resolution x-ray structures in the Protein Data Bank. We observe that there is a correlation between the deformations of the ideal tetrahedral symmetry and the local secondary structure of the protein. We propose a universal coarse-grained energy function to describe the ensuing side-chain geometry in terms of the Cβ carbon orientations. The energy function can model the side-chain geometry with a subatomic precision. As an example we construct the Cα-Cβ structure of HP35 chicken villin headpiece. We obtain a configuration that deviates less than 0.4 Å in root-mean-square distance from the experimental x-ray structure.

A facile route for irreversible bonding of plastic-PDMS hybrid microdevices at room temperature.

Science.gov (United States)

Tang, Linzhi; Lee, Nae Yoon

2010-05-21

Plastic materials do not generally form irreversible bonds with poly(dimethylsiloxane) (PDMS) regardless of oxygen plasma treatment and a subsequent thermal process. In this paper, we perform plastic-PDMS bonding at room temperature, mediated by the formation of a chemically robust amine-epoxy bond at the interfaces. Various plastic materials, such as poly(methylmethacrylate) (PMMA), polycarbonate (PC), polyimide (PI), and poly(ethylene terephthalate) (PET) were adopted as choices for plastic materials. Irrespective of the plastic materials used, the surfaces were successfully modified with amine and epoxy functionalities, confirmed by the surface characterizations such as water contact angle measurements and X-ray photoelectron spectroscopy (XPS), and chemically robust and irreversible bonding was successfully achieved within 1 h at room temperature. The bonding strengths of PDMS with PMMA and PC sheets were measured to be 180 and 178 kPa, respectively, and their assemblies containing microchannel structures endured up to 74 and 84 psi (510 and 579 kPa) of introduced compressed air, respectively, without destroying the microdevices, representing a robust and highly stable interfacial bonding. In addition to microchannel-molded PDMS bonded with flat plastic substrates, microchannel-embossed plastics were also bonded with a flat PDMS sheet, and both types of bonded assemblies displayed sufficiently robust bonding, tolerating an intense influx of liquid whose per-minute injection volume was nearly 1000 to 2000 times higher than the total internal volume of the microchannel used. In addition to observing the bonding performance, we also investigated the potential of surface amine and epoxy functionalities as durable chemical adhesives by observing their storage-time-dependent bonding performances.

Effect of length of thinning area on the failure behavior of carbon steel pipe containing a defect of wall thinning

International Nuclear Information System (INIS)

Kim, Jin Weon; Park, Chi Yong

2003-01-01

The present study performed pipe failure tests using 102 mm-Sch. 80 carbon steel pipe with various simulated wall thinning defects, to investigate the effect of axial length of wall thinning and internal pressure on the failure behavior of pipe thinned by flow accelerated corrosion (FAC). The tests were conducted under loading conditions of four-point bending with and without internal pressure. The results showed that a failure mode of pipe with a defect depended on the magnitude of internal pressure and axial thinning length as well as stress type and thinning depth and circumferential angle. Both load carrying capability (LCC) and deformation capability (DC) were depended on stress type in the thinning area and dimensions of thinning defect. For applying tensile stress to the thinned area, the dependence of LCC on the axial length of wall thinning was determined by circumferential thinning angle, and the DC was proportionally increased with increase in axial length of wall thinning regardless of the circumferential angle. For applying compressive stress to thinned area, however, the LCC was decreased with increase in axial length of the thinned area. Also, the effect of internal pressure on failure behavior was characterized by failure mode of thinned pipe, and it promoted crack occurrence and mitigated a local buckling of the thinned area

Noise from Propellers with Symmetrical Sections at Zero Blade Angle

Science.gov (United States)

Deming, A F

1937-01-01

A theory has been deduced for the "rotation noise" from a propeller with blades of symmetrical section about the chord line and set at zero blade angle. Owing to the limitation of the theory, the equations give without appreciable error only the sound pressure for cases where the wave lengths are large compared with the blade lengths. With the aid of experimental data obtained from a two-blade arrangement, an empirical relation was introduced that permitted calculation of higher harmonics. The generality of the final relation given is indicated by the fundamental and second harmonic of a four-blade arrangement.

Ray-tracing studies for a whole-viewing-angle retro-reflector

International Nuclear Information System (INIS)

Yang, B.; Friedsam, H.

1999-01-01

The APS Survey and Alignment team uses LEICA laser trackers for the majority of their alignment tasks. These instruments utilize several different retro-reflectors for tracking the path of the laser interferometer. Currently in use are open-air comer cubes with an acceptance angle of ±20 deg C, comer cube prisms with an acceptance angle of ±50 deg C, and a Cat's eye with an acceptance angle of ±60 deg C. Best measurement results can be achieved by using an open-air comer cube that eliminates the need for the laser beam to travel through a different medium before it returns to the instrument detector. However, the trade off is a small acceptance angle. In order to overcome the limitations of the small acceptance angles, Takatsuji et al. have proposed the creation of a full-viewing-angle retro-reflector. Based on the notion that the radius R 1 of a common Cat's eye is proportional to R 2 , one can write: R 1 = (n-1)R 2 In the case that n, the refractive index of glass, equals 2, the radii R 1 and R 2 are identical, and one can create a solid sphere Cat's eye. This design has the advantages that no adhesives are used to bond the two hemispheres together, misalignments between the hemispheres are not an issue, and most importantly, larger acceptance angles are possible. This paper shows the results of our ray tracing calculations characterizing the geometrical optics. In Section 2 we derived the analytical expressions for choosing the index of refraction n of a glass sphere based on the specifications of the reflected beam. We also provided an approximation for calculating the minimum radius of a reflector sphere based on efficiency considerations. Finally, in section 3, the analytically derived results were confirmed in a design study for a Cat's eye. (authors)

Comparison of different passive knee extension torque-angle assessments

International Nuclear Information System (INIS)

Freitas, Sandro R; Vaz, João R; Bruno, Paula M; Valamatos, Maria J; Mil-Homens, Pedro

2013-01-01

Previous studies have used isokinetic dynamometry to assess joint torques and angles during passive extension of the knee, often without reporting upon methodological errors and reliability outcomes. In addition, the reliability of the techniques used to measure passive knee extension torque-angle and the extent to which reliability may be affected by the position of the subjects is also unclear. Therefore, we conducted an analysis of the intra- and inter-session reliability of two methods of assessing passive knee extension: (A) a 2D kinematic analysis coupled to a custom-made device that enabled the direct measurement of resistance to stretch and (B) an isokinetic dynamometer used in two testing positions (with the non-tested thigh either flexed at 45° or in the neutral position). The intra-class correlation coefficients (ICCs) of torque, the slope of the torque-angle curve, and the parameters of the mathematical model that were fit to the torque-angle data for the above conditions were measured in sixteen healthy male subjects (age: 21.4 ± 2.1 yr; BMI: 22.6 ± 3.3 kg m −2 ; tibial length: 37.4 ± 3.4 cm). The results found were: (1) methods A and B led to distinctly different torque-angle responses; (2) passive torque-angle relationship and stretch tolerance were influenced by the position of the non-tested thigh; and (3) ICCs obtained for torque were higher than for the slope and for the mathematical parameters that were fit to the torque-angle curve. In conclusion, the measurement method that is used and the positioning of subjects can influence the passive knee extension torque-angle outcome. (paper)

Tetrel Bonding as a Vehicle for Strong and Selective Anion Binding

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Steve Scheiner

2018-05-01

Full Text Available Tetrel atoms T (T = Si, Ge, Sn, and Pb can engage in very strong noncovalent interactions with nucleophiles, which are commonly referred to as tetrel bonds. The ability of such bonds to bind various anions is assessed with a goal of designing an optimal receptor. The Sn atom seems to form the strongest bonds within the tetrel family. It is most effective in the context of a -SnF3 group and a further enhancement is observed when a positive charge is placed on the receptor. Connection of the -SnF3 group to either an imidazolium or triazolium provides a strong halide receptor, which can be improved if its point of attachment is changed from the C to an N atom of either ring. Aromaticity of the ring offers no advantage nor is a cyclic system superior to a simple alkyl amine of any chain length. Placing a pair of -SnF3 groups on a single molecule to form a bipodal dicationic receptor with two tetrel bonds enhances the binding, but falls short of a simple doubling. These two tetrel groups can be placed on opposite ends of an alkyl diamine chain of any length although SnF3+NH2(CH2nNH2SnF3+ with n between 2 and 4 seems to offer the strongest halide binding. Of the various anions tested, OH− binds most strongly: OH− > F− > Cl− > Br− > I−. The binding energy of the larger NO3− and HCO3− anions is more dependent upon the charge of the receptor. This pattern translates into very strong selectivity of binding one anion over another. The tetrel-bonding receptors bind far more strongly to each anion than an equivalent number of K+ counterions, which leads to equilibrium ratios in favor of the former of many orders of magnitude.

Constant scattering length fits to low energy K-p interactions

International Nuclear Information System (INIS)

Conboy, J.E.

1985-10-01

The paper concerns the data on low energy K - p interactions analysed using the constant scattering length (C.S.L.) approximation. The scattering lengths are found to differ significantly from those required to fit data from previous K -1 p experiments, and these differences are discussed. The data indicate an Tspin=1 P- wave interaction, from the production angle distributions of the K-bar 0 n, Σ +- π -+ and Λπ 0 channels. However the authors have been unable to fit both the P-wave and K 0 sub(L)p data with the simple C.S.L. model. (U.K.)

Shear Capacity of C-Shaped and L-Shaped Angle Shear Connectors.

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Farzad Tahmasbi

Full Text Available This paper investigates the behaviour of C-shaped and L-shaped angle shear connectors embedded in solid concrete slabs. An effective finite element model is proposed to simulate the push out tests of these shear connectors that encompass nonlinear material behaviour, large displacement and damage plasticity. The finite element models are validated against test results. Parametric studies using this nonlinear model are performed to investigate the variations in concrete strength and connector dimensions. The finite element analyses also confirm the test results that increasing the length of shear connector increases their shear strength proportionately. It is observed that the maximum stress in L-shaped angle connectors takes place in the weld attachment to the beam, whereas in the C-shaped angle connectors, it is in the attached leg. The location of maximum concrete compressive damage is rendered in each case. Finally, a new equation for prediction of the shear capacity of C-shaped angle connectors is proposed.

Shear Capacity of C-Shaped and L-Shaped Angle Shear Connectors

Science.gov (United States)

Tahmasbi, Farzad; Maleki, Shervin; Shariati, Mahdi; Ramli Sulong, N. H.; Tahir, M. M.

2016-01-01

This paper investigates the behaviour of C-shaped and L-shaped angle shear connectors embedded in solid concrete slabs. An effective finite element model is proposed to simulate the push out tests of these shear connectors that encompass nonlinear material behaviour, large displacement and damage plasticity. The finite element models are validated against test results. Parametric studies using this nonlinear model are performed to investigate the variations in concrete strength and connector dimensions. The finite element analyses also confirm the test results that increasing the length of shear connector increases their shear strength proportionately. It is observed that the maximum stress in L-shaped angle connectors takes place in the weld attachment to the beam, whereas in the C-shaped angle connectors, it is in the attached leg. The location of maximum concrete compressive damage is rendered in each case. Finally, a new equation for prediction of the shear capacity of C-shaped angle connectors is proposed. PMID:27478894

Heteromolecular metal–organic interfaces: Electronic and structural fingerprints of chemical bonding

International Nuclear Information System (INIS)

Stadtmüller, Benjamin; Schröder, Sonja; Kumpf, Christian

2015-01-01

Highlights: • We present a study of molecular donor–acceptor blends adsorbed on Ag(1 1 1). • Geometric and electronic structure of blends and pristine phases are compared. • The surface bonding of the acceptor is strengthened, that of the donor weakened. • But counter intuitively, the acceptor (donor) bond length becomes larger (smaller). • This contradiction is resolved by a model based on charge transfer via the surface. - Abstract: Beside the fact that they attract highest interest in the field of organic electronics, heteromolecular structures adsorbed on metal surfaces, in particular donor–acceptor blends, became a popular field in fundamental science, possibly since some surprising and unexpected behaviors were found for such systems. One is the apparent breaking of a rather fundamental rule in chemistry, namely that stronger chemical bonds go along with shorter bond lengths, as it is, e.g., well-known for the sequence from single to triple bonds. In this review we summarize the results of heteromolecular monolayer structures adsorbed on Ag(1 1 1), which – regarding this rule – behave in a counterintuitive way. The charge acceptor moves away from the substrate while its electronic structure indicates a stronger chemical interaction, indicated by a shift of the formerly lowest unoccupied molecular orbital toward higher binding energies. The donor behaves in the opposite way, it gives away charge, hence, electronically the bonding to the surface becomes weaker, but at the same time it also approaches the surface. It looks as if the concordant link between electronic and geometric structure was broken. But both effects can be explained by a substrate-mediated charge transfer from the donor to the acceptor. The charge reorganization going along with this transfer is responsible for both, the lifting-up of the acceptor molecule and the filling of its LUMO, and also for the reversed effects at the donor molecules. In the end, both molecules

Relationship between retinal distance and object field angles for finite schematic eyes.

Science.gov (United States)

Suheimat, Marwan; Zhu, Hai-Feng; Lambert, Andrew; Atchison, David A

2016-07-01

Retinal anatomical studies have used the Drasdo & Fowler three-refracting surface schematic eye to convert between retinal distances and object field angles. We compared its performance at this task with those of more sophisticated four-refracting surface schematic eyes. Raytracing was performed for Drasdo & Fowler, Lotmar, Navarro, Liou & Brennan, Kooijman and Atchison schematic eyes, and some of their variants. The Drasdo & Fowler eye gives a greater rate of change of object field angle with retinal distance at the retinal centre of about 5% than the other schematic eyes. This rate of change also increases much more quickly into the peripheral retina for the Drasdo & Fowler eye than for the other eyes. The reason for these differences is only that the Drasdo & Fowler eye is shorter than the other eyes. The relationship between retinal distance and visual field angle appears robust to changes in retinal radius of curvature when the retina is spherical. The retinal asphericity of Kooijman and Atchison eyes appears to play a role beyond 14 mm (~50°). Changing the length of the Drasdo & Fowler eye, to match those of the four-refracting surface schematic eyes, gives similar relationships between retinal distance and object field angle up to a retinal distance of approximately 14 mm (~50°). The relationship will change with refractive error as this is related to axial length and to retinal shape, and this should be taken into consideration for accurate conversions. For distances and angles beyond 14 mm and ~50°, retinal shape should be taken into account. © 2016 The Authors Ophthalmic & Physiological Optics © 2016 The College of Optometrists.

Time-of-flight small-angle scattering spectrometers on pulsed neutron sources

International Nuclear Information System (INIS)

Ostanevich, Yu.M.

1987-01-01

The operation principles, constructions, advantages and shortcomings of known time-of-flight small angle neutron scattering (TOF SANS) spectrometers built up with pulsed neutron sources are reviewed. The most important characteristics of TOF SANS apparatuses are rather a high luminosity and the possibility for the measurement in an extremely wide range of scattering vector at a single exposure. This is achieved by simultaneous employment of white beam, TOF technique for wave length-scan and the commonly known angle-scan. However, the electronic equipment, data-matching programs, and the measurement procedure, necessary for accurate normalization of experimental data and their transformation into absolute cross-section scale, they all become more complex, as compared with those for SANS apparatuses operating on steady-state neutron sources, where only angle-scan is used

Angle transducer based on fiber Bragg gratings able for tunnel auscultation

Science.gov (United States)

Quintela, A.; Lázaro, J. M.; Quintela, M. A.; Mirapeix, J.; Muñoz-Berti, V.; López-Higuera, J. M.

2010-09-01

In this paper an angle transducer based on Fiber Bragg Grating (FBG) is presented. Two gratings are glued to a metallic platen, one in each side. It is insensitive to temperature changes, given that the temperature shifts affect equally to both FBG. When the platen is uniformly bent an uniform strain appears in both sides of the platen. It depends on the bend angle and the platen length and thickness. The transducer has been designed to be used in the auscultation of tunnels during their construction process and during their live time. The transducer design and its characterization are presented.

Influence of air-powder polishing on bond strength and surface-free energy of universal adhesive systems.

Science.gov (United States)

Tamura, Yukie; Takamizawa, Toshiki; Shimamura, Yutaka; Akiba, Shunsuke; Yabuki, Chiaki; Imai, Arisa; Tsujimoto, Akimasa; Kurokawa, Hiroyasu; Miyazaki, Masashi

2017-11-29

The influences of air-powder polishing with glycine or sodium bicarbonate powders on shear bond strengths (SBS) and surface-free energies of universal adhesives were examined. Scotchbond Universal Adhesive (SU, 3M ESPE), G-Premio Bond (GP, GC), Adhese Universal (AU, Ivoclar Vivadent), and All-Bond Universal (AB, Bisco) were used in this study. Bovine dentin surfaces were air polished with glycine or sodium bicarbonate powders prior to the bonding procedure, and resin pastes were bonded to the dentin surface using universal adhesives. SBSs were determined after 24-h storage in distilled water at 37°C. Surface-free energy was then determined by measuring contact angles using three test liquids on dentin surfaces. Significantly lower SBSs were observed for dentin that was air-powder polished and surface-free energies were concomitantly lowered. This study indicated that air-powder polishing influences SBSs and surface-free energies. However, glycine powder produced smaller changes in these surface parameters than sodium bicarbonate.

Quantitative impact of small angle forward scatter on whole blood oximetry using a Beer-Lambert absorbance model.

Science.gov (United States)

LeBlanc, Serge Emile; Atanya, Monica; Burns, Kevin; Munger, Rejean

2011-04-21

It is well known that red blood cell scattering has an impact on whole blood oximetry as well as in vivo retinal oxygen saturation measurements. The goal of this study was to quantify the impact of small angle forward scatter on whole blood oximetry for scattering angles found in retinal oximetry light paths. Transmittance spectra of whole blood were measured in two different experimental setups: one that included small angle scatter in the transmitted signal and one that measured the transmitted signal only, at absorbance path lengths of 25, 50, 100, 250 and 500 µm. Oxygen saturation was determined by multiple linear regression in the 520-600 nm wavelength range and compared between path lengths and experimental setups. Mean calculated oxygen saturation differences between setups were greater than 10% at every absorbance path length. The deviations to the Beer-Lambert absorbance model had different spectral dependences between experimental setups, with the highest deviations found in the 520-540 nm range when scatter was added to the transmitted signal. These results are consistent with other models of forward scatter that predict different spectral dependences of the red blood cell scattering cross-section and haemoglobin extinction coefficients in this wavelength range.

Experimental Study on Bond-Slip Behavior of Bamboo Bolt-Modified Slurry Interface under Pull-Out Load

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Wei Lu

2018-01-01

Full Text Available This paper presents an analysis of bamboo bolt-modified slurry interfaces based on 26 in situ axial pull-out tests intended to highlight the mechanical behavior of interface under a fracture mode. Three impact factors are analyzed: anchorage length, bolt diameter, and bolt hole diameter, using the same materials of bamboo and modified slurry. The result shows that the interface between the bamboo bolt and anchoring agent is the control interface of an anchorage system, and the local behavior of the interface involves four stages: elastic, soften, friction, and decoupling. Distribution law and change trend of slippage, stress, and strain of anchoring interface along with the axial direction of an anchor bolt were analyzed. The result shows that there is effective anchoring length limit in this kind of interface, and that the complete decoupling phenomenon should not be neglected. Through a comparative analysis of the existing bond-slip model and interface bond-slip curve, and considering the correspondence of the strain-slip curve and trilinear bond-slip model simultaneously, a modified trilinear bond-slip model has been proposed. The friction section of this model is limited, and shearing stress in the complete decoupling section is zero.

Discovering protein-ligand chalcogen bonding in the protein data bank using endocyclic sulfur-containing heterocycles as ligand search subsets.

Science.gov (United States)

Mitchell, Miguel O

2017-09-24

The chalcogen bond, the noncovalent, electrostatic attraction between covalently bonded atoms in group 16 and Lewis bases, is present in protein-ligand interactions based on X-ray structures deposited in the Protein Data Bank (PDB). Discovering protein-ligand chalcogen bonding in the PDB employed a strategy that focused on searching the database for protein complexes of five-membered, heterocyclic ligands containing endocyclic sulfur with endo electron-withdrawing groups (isothiazoles; thiazoles; 1,2,3-, 1,2.4-, 1,2,5-, 1,3,4-thiadiazoles) and thiophenes with exo electron-withdrawing groups, e.g., 2-chloro, 2-bromo, 2-amino, 2-alkylthio. Out of 930 ligands investigated, 33 or 3.5% have protein-ligand S---O interactions of which 31 are chalcogen bonds and two appear to be S---HO hydrogen bonds. The bond angles for some of the chalcogen bonds found in the PDB are less than 90°, and an electrostatic model is proposed to explain this phenomenon.

Comparison of shear bond strength of the stainless steel metallic brackets bonded by three bonding systems

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Mehdi Ravadgar

2013-09-01

Full Text Available Introduction: In orthodontic treatment, it is essential to establish a satisfactory bond between enamel and bracket. After the self-etch primers (SEPs were introduced for the facilitation of bracket bonding in comparison to the conventional etch-and-bond system, multiple studies have been carried out on their shear bond strengths which have yielded different results. This study was aimed at comparing shear bond strengths of the stainless steel metallic brackets bonded by three bonding systems. Methods: In this experimental in vitro study, 60 extracted human maxillary premolar teeth were randomly divided into three equal groups: in the first group, Transbond XT (TBXT light cured composite was bonded with Transbond plus self-etching primer (TPSEP in the second group, TBXT composite was bonded with the conventional method of acid etching and in the third group, the self cured composite Unite TM bonding adhesive was bonded with the conventional method of acid etching. In all the groups, Standard edgewise-022 metallic brackets (American Orthodontics, Sheboygan, USA were used. Twenty-four hours after the completion of thermocycling, shear bond strength of brackets was measured by Universal Testing Machine (Zwick. In order to compare the shear bond strengths of the groups, the variance analysis test (ANOVA was adopted and p≤0.05 was considered as a significant level. Results: Based on megapascal, the average shear bond strength for the first, second, and third groups was 8.27±1.9, 9.78±2, and 8.92±2.5, respectively. There was no significant difference in the shear bond strength of the groups. Conclusions: Since TPSEP shear bond strength is approximately at the level of the conventional method of acid etching and within the desirable range for orthodontic brackets shear bond strength, applying TPSEP can serve as a substitute for the conventional method of etch and bond, particularly in orthodontic operations.

Comparison of shear bond strength of the stainless steel metallic brackets bonded by three bonding systems

Directory of Open Access Journals (Sweden)

Mehdi Ravadgar

2013-09-01

Full Text Available Introduction: In orthodontic treatment, it is essential to establish a satisfactory bond between enamel and bracket. After the self-etch primers (SEPs were introduced for the facilitation of bracket bonding in comparison to the conventional etch-and-bond system, multiple studies have been carried out on their shear bond strengths which have yielded different results. This study was aimed at comparing shear bond strengths of the stainless steel metallic brackets bonded by three bonding systems. Methods: In this experimental in vitro study, 60 extracted human maxillary premolar teeth were randomly divided into three equal groups: in the first group, Transbond XT (TBXT light cured composite was bonded with Transbond plus self-etching primer (TPSEP; in the second group, TBXT composite was bonded with the conventional method of acid etching; and in the third group, the self cured composite Unite TM bonding adhesive was bonded with the conventional method of acid etching. In all the groups, Standard edgewise-022 metallic brackets (American Orthodontics, Sheboygan, USA were used. Twenty-four hours after the completion of thermocycling, shear bond strength of brackets was measured by Universal Testing Machine (Zwick. In order to compare the shear bond strengths of the groups, the variance analysis test (ANOVA was adopted and p≤0.05 was considered as a significant level. Results: Based on megapascal, the average shear bond strength for the first, second, and third groups was 8.27±1.9, 9.78±2, and 8.92±2.5, respectively. There was no significant difference in the shear bond strength of the groups. Conclusions: Since TPSEP shear bond strength is approximately at the level of the conventional method of acid etching and within the desirable range for orthodontic brackets shear bond strength, applying TPSEP can serve as a substitute for the conventional method of etch and bond, particularly in orthodontic operations.

[Effect of sandblasting particle sizes on bonding strength between porcelain and titanium fabricated by rapid laser forming].

Science.gov (United States)

Zhang, Li-jun; Wang, Zhong-yi; Gao, Bo; Gao, Yang; Zhang, Chun-bao

2009-11-01

To evaluate the effect of sandblasting particle sizes of Al2O3 on the bonding strength between porcelain and titanium fabricated by laser rapid forming (LRF). The thermal expansion coefficient, roughness (Ra), contact angle, surface morphology of titanium surface and the bonding strength between titanium and porcelain were evaluated after the titanium surface being sandblasted using different sizes of Al2O3 (50 microm, 120 microm, 250 microm) at a pressure of 0.5 MPa. The cast titanium specimens were used as control, and were sandblasted with 50 microm Al2O3 at the same pressure. The thermal expansion coefficient of cast titanium [(9.84 +/- 0.42) x 10(-6)/ degrees C] and LRF Ti [(9.79 +/- 0.31) x 10(-6)/ degrees C) matched that of Noritake Ti-22 dentin porcelain [(8.93 +/- 0.36) x 10(-6)/ degrees C). When larger size of Al2O3 was used, the value of Ra and contact angle increased as well. There was no significant difference in bonding strength between the LRF Ti-50 microm [(25.91 +/- 1.02) MPa] and cast titanium [(26.42 +/- 1.65) MPa]. Significantly lower bonding strength was found in LRF Ti-120 microm [(21.86 +/- 1.64) MPa] and LRF Ti-250 microm [(19.96 +/- 1.03) MPa]. The bond strength between LRF Ti and Noritake Ti-22 dentin porcelain was above the lower limit value in the ISO 9693 (25 MPa) after using 50 microm Al2O3 sandblasting in 0.5MPa air pressure.

Contact angles on a soft solid: from Young's law to Neumann's law.

Science.gov (United States)

Marchand, Antonin; Das, Siddhartha; Snoeijer, Jacco H; Andreotti, Bruno

2012-12-07

The contact angle that a liquid drop makes on a soft substrate does not obey the classical Young's relation, since the solid is deformed elastically by the action of the capillary forces. The finite elasticity of the solid also renders the contact angles differently from those predicted by Neumann's law, which applies when the drop is floating on another liquid. Here, we derive an elastocapillary model for contact angles on a soft solid by coupling a mean-field model for the molecular interactions to elasticity. We demonstrate that the limit of a vanishing elastic modulus yields Neumann's law or a variation thereof, depending on the force transmission in the solid surface layer. The change in contact angle from the rigid limit to the soft limit appears when the length scale defined by the ratio of surface tension to elastic modulus γ/E reaches the range of molecular interactions.

Short hydrogen bonds in the catalytic mechanism of serine proteases

Directory of Open Access Journals (Sweden)

VLADIMIR LESKOVAC

2008-04-01

Full Text Available The survey of crystallographic data from the Protein Data Bank for 37 structures of trypsin and other serine proteases at a resolution of 0.78–1.28 Å revealed the presence of hydrogen bonds in the active site of the enzymes, which are formed between the catalytic histidine and aspartate residues and are on average 2.7 Å long. This is the typical bond length for normal hydrogen bonds. The geometric properties of the hydrogen bonds in the active site indicate that the H atom is not centered between the heteroatoms of the catalytic histidine and aspartate residues in the active site. Taken together, these findings exclude the possibility that short “low-barrier” hydrogen bonds are formed in the ground state structure of the active sites examined in this work. Some time ago, it was suggested by Cleland that the “low-barrier hydrogen bond” hypothesis is operative in the catalytic mechanism of serine proteases, and requires the presence of short hydrogen bonds around 2.4 Å long in the active site, with the H atom centered between the catalytic heteroatoms. The conclusions drawn from this work do not exclude the validity of the “low-barrier hydrogen bond” hypothesis at all, but they merely do not support it in this particular case, with this particular class of enzymes.

The reaction between ZnO and Molten K2S2O7 forming K2Zn(SO4)2, studied by Raman and IR Spectroscopy and X-ray Diffraction

DEFF Research Database (Denmark)

Berg, Rolf W.; Nielsen, Kurt; Boghosian, Soghomon

1999-01-01

.153(3) Å, b = 91.78(3)o, wR2 = 0.0758 for all 1930 ? independent reflections. The compound, K2Zn(SO4)2, contained trigonally bipyramidal zinc coordinated to five oxygen atoms, with Zn-O bonds of normal length (~ 2.04 ± 0.05 Å), equitorial bonds being slightly shorter on the average. The O-Zn-O angles were...

Full cyclic coordinate descent: solving the protein loop closure problem in Cα space

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Hamelryck Thomas

2005-06-01

Full Text Available Abstract Background Various forms of the so-called loop closure problem are crucial to protein structure prediction methods. Given an N- and a C-terminal end, the problem consists of finding a suitable segment of a certain length that bridges the ends seamlessly. In homology modelling, the problem arises in predicting loop regions. In de novo protein structure prediction, the problem is encountered when implementing local moves for Markov Chain Monte Carlo simulations. Most loop closure algorithms keep the bond angles fixed or semi-fixed, and only vary the dihedral angles. This is appropriate for a full-atom protein backbone, since the bond angles can be considered as fixed, while the (φ, ψ dihedral angles are variable. However, many de novo structure prediction methods use protein models that only consist of Cα atoms, or otherwise do not make use of all backbone atoms. These methods require a method that alters both bond and dihedral angles, since the pseudo bond angle between three consecutive Cα atoms also varies considerably. Results Here we present a method that solves the loop closure problem for Cα only protein models. We developed a variant of Cyclic Coordinate Descent (CCD, an inverse kinematics method from the field of robotics, which was recently applied to the loop closure problem. Since the method alters both bond and dihedral angles, which is equivalent to applying a full rotation matrix, we call our method Full CCD (FCDD. FCCD replaces CCD's vector-based optimization of a rotation around an axis with a singular value decomposition-based optimization of a general rotation matrix. The method is easy to implement and numerically stable. Conclusion We tested the method's performance on sets of random protein Cα segments between 5 and 30 amino acids long, and a number of loops of length 4, 8 and 12. FCCD is fast, has a high success rate and readily generates conformations close to those of real loops. The presence of constraints

The Bond Fluctuation Model and Other Lattice Models

Science.gov (United States)

Müller, Marcus

Lattice models constitute a class of coarse-grained representations of polymeric materials. They have enjoyed a longstanding tradition for investigating the universal behavior of long chain molecules by computer simulations and enumeration techniques. A coarse-grained representation is often necessary to investigate properties on large time- and length scales. First, some justification for using lattice models will be given and the benefits and limitations will be discussed. Then, the bond fluctuation model by Carmesin and Kremer [1] is placed into the context of other lattice models and compared to continuum models. Some specific techniques for measuring the pressure in lattice models will be described. The bond fluctuation model has been employed in more than 100 simulation studies in the last decade and only few selected applications can be mentioned.

A tensegrity model for hydrogen bond networks in proteins

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Robert P. Bywater

2017-05-01

Full Text Available Hydrogen-bonding networks in proteins considered as structural tensile elements are in balance separately from any other stabilising interactions that may be in operation. The hydrogen bond arrangement in the network is reminiscent of tensegrity structures in architecture and sculpture. Tensegrity has been discussed before in cells and tissues and in proteins. In contrast to previous work only hydrogen bonds are studied here. The other interactions within proteins are either much stronger − covalent bonds connecting the atoms in the molecular skeleton or weaker forces like the so-called hydrophobic interactions. It has been demonstrated that the latter operate independently from hydrogen bonds. Each category of interaction must, if the protein is to have a stable structure, balance out. The hypothesis here is that the entire hydrogen bond network is in balance without any compensating contributions from other types of interaction. For sidechain-sidechain, sidechain-backbone and backbone-backbone hydrogen bonds in proteins, tensegrity balance (“closure” is required over the entire length of the polypeptide chain that defines individually folding units in globular proteins (“domains” as well as within the repeating elements in fibrous proteins that consist of extended chain structures. There is no closure to be found in extended structures that do not have repeating elements. This suggests an explanation as to why globular domains, as well as the repeat units in fibrous proteins, have to have a defined number of residues. Apart from networks of sidechain-sidechain hydrogen bonds there are certain key points at which this closure is achieved in the sidechain-backbone hydrogen bonds and these are associated with demarcation points at the start or end of stretches of secondary structure. Together, these three categories of hydrogen bond achieve the closure that is necessary for the stability of globular protein domains as well as repeating

Electro-optical parameters of bond polarizability model for aluminosilicates.

Science.gov (United States)

Smirnov, Konstantin S; Bougeard, Daniel; Tandon, Poonam

2006-04-06

Electro-optical parameters (EOPs) of bond polarizability model (BPM) for aluminosilicate structures were derived from quantum-chemical DFT calculations of molecular models. The tensor of molecular polarizability and the derivatives of the tensor with respect to the bond length are well reproduced with the BPM, and the EOPs obtained are in a fair agreement with available experimental data. The parameters derived were found to be transferable to larger molecules. This finding suggests that the procedure used can be applied to systems with partially ionic chemical bonds. The transferability of the parameters to periodic systems was tested in molecular dynamics simulation of the polarized Raman spectra of alpha-quartz. It appeared that the molecular Si-O bond EOPs failed to reproduce the intensity of peaks in the spectra. This limitation is due to large values of the longitudinal components of the bond polarizability and its derivative found in the molecular calculations as compared to those obtained from periodic DFT calculations of crystalline silica polymorphs by Umari et al. (Phys. Rev. B 2001, 63, 094305). It is supposed that the electric field of the solid is responsible for the difference of the parameters. Nevertheless, the EOPs obtained can be used as an initial set of parameters for calculations of polarizability related characteristics of relevant systems in the framework of BPM.

The effects of surface bond relaxation on electronic structure of Sb{sub 2}Te{sub 3} nano-films by first-principles calculation

Energy Technology Data Exchange (ETDEWEB)

Li, C., E-mail: canli1983@gmail.com; Zhao, Y. F.; Fu, C. X.; Gong, Y. Y. [Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University (China); Chi, B. Q. [College of Modem Science and Technology, Jiliang University, Hangzhou, 310018 (China); Sun, C. Q. [Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University (China); School of Electrical and Electronic Engineering, Nanyang Technological University, 639798 (Singapore)

2014-10-15

The effects of vertical compressive stress on Sb{sub 2}Te{sub 3} nano-films have been investigated by the first principles calculation, including stability, electronic structure, crystal structure, and bond order. It is found that the band gap of nano-film is sensitive to the stress in Sb{sub 2}Te{sub 3} nano-film and the critical thickness increases under compressive stress. The band gap and band order of Sb{sub 2}Te{sub 3} film has been affected collectively by the surface and internal crystal structures, the contraction ratio between surface bond length of nano-film and the corresponding bond length of bulk decides the band order of Sb{sub 2}Te{sub 3} film.

Theoretical investigation on hydrogen bond interaction of diketo/keto-enol form uracil and thymine tautomers with intercalators.

Science.gov (United States)

Anithaa, V S; Vijayakumar, S; Sudha, M; Shankar, R

2017-11-06

The interaction of diketo and keto-enol form of thymine and uracil tautomers with acridine (Acr), phenazine (Phen), benzo[c]cinnoline (Ben), 1,10-phenanthroline (1,10-Phe), and 4,7-phenenthroline (4,7-Phe) intercalating drug molecules was studied using density functional theory at B3LYP/6-311++G** and M05-2×/6-311++G** levels of theory. From the interaction energy, it is found that keto-enol form tautomers have stronger interaction with intercalators than diketone form tautomers. On complex formation of thymine and uracil tautomers with benzo[c]cinnoline the drug molecules have high interaction energy values of -20.14 (BenT3) and -20.55 (BenU3) kcal mol -1 , while phenazine has the least interaction energy values of -6.52 (PhenT2) and -6.67 (PhenU2) kcal mol -1 . The closed shell intermolecular type interaction between the molecules with minimum elliptical value of 0.018 and 0.019 a.u at both levels of theory has been found from topological analysis. The benzo[c]cinnoline drug molecule with thymine and uracil tautomers has short range intermolecular N-H…N, C-H…O, and O-H...N hydrogen bonds (H-bonds) resulting in higher stability than other drug molecules. The proper hydrogen bonds N-H..N and O-H..N have the frequency shifted toward the lower side (red shifted) with the elongation in their bond length while the improper hydrogen bond C-H...O has the frequency shifted toward the higher side (blue shifted) of the spectral region with the contraction in their bond length. Further, the charge transfer between proton acceptor and donor along with stability of the bond is studied using natural bond orbital (NBO) analysis. Graphical abstract Hydrogen bond interaction of diketo/keto-enol form uracil and thymine tautomers with intercalators.

Peeling-angle dependence of the stick-slip instability during adhesive tape peeling.

Science.gov (United States)

Dalbe, Marie-Julie; Santucci, Stéphane; Vanel, Loïc; Cortet, Pierre-Philippe

2014-12-28

The influence of peeling angle on the dynamics observed during the stick-slip peeling of an adhesive tape has been investigated. This study relies on a new experimental setup for peeling at a constant driving velocity while keeping constant the peeling angle and peeled tape length. The thresholds of the instability are shown to be associated with a subcritical bifurcation and bistability of the system. The velocity onset of the instability is moreover revealed to strongly depend on the peeling angle. This could be the consequence of peeling angle dependance of either the fracture energy of the adhesive-substrate joint or the effective stiffness at play between the peeling front and the point at which the peeling is enforced. The shape of the peeling front velocity fluctuations is finally shown to progressively change from typical stick-slip relaxation oscillations to nearly sinusoidal oscillations as the peeling angle is increased. We suggest that this transition might be controlled by inertial effects possibly associated with the propagation of the peeling force fluctuations through elongation waves in the peeled tape.

Covalent bond force profile and cleavage in a single polymer chain

Science.gov (United States)

Garnier, Lionel; Gauthier-Manuel, Bernard; van der Vegte, Eric W.; Snijders, Jaap; Hadziioannou, Georges

2000-08-01

We present here the measurement of the single-polymer entropic elasticity and the single covalent bond force profile, probed with two types of atomic force microscopes (AFM) on a synthetic polymer molecule: polymethacrylic acid in water. The conventional AFM allowed us to distinguish two types of interactions present in this system when doing force spectroscopic measurements: the first interaction is associated with adsorption sites of the polymer chains onto a bare gold surface, the second interaction is directly correlated to the rupture process of a single covalent bond. All these bridging interactions allowed us to stretch the single polymer chain and to determine the various factors playing a role in the elasticity of these molecules. To obtain a closer insight into the bond rupture process, we moved to a force sensor stable in position when measuring attractive forces. By optimizing the polymer length so as to fulfill the elastic stability conditions, we were able for the first time to map out the entire force profile associated with the cleavage of a single covalent bond. Experimental data coupled with molecular quantum mechanical calculations strongly suggest that the breaking bond is located at one end of the polymer chain.

Laser interferometry in length measurement. Proceedings. Laserinterferometrie in der Laengenmesstechnik. Vortraege

Energy Technology Data Exchange (ETDEWEB)

1985-01-01

Wavelength-stabilized lasers for length measurement, measurements of the refractive index of air, laser interferometers, acceptance tests of laser interferometer systems, the Michelson interferometer with semiconductor laser, and the state of the art of optical gyroscopes for angular position measurement are described in the general section. The examples of laser interferometer applications in production engineering comprise automatic acceptance testing of coordinate measuring systems, simultaneous laser measurements of the position and the pitching, yansing and rolling angles along a measuring line, a 3D-interferometer length measuring system, the calibration of standard measures, angular position measurements, straightness measurements, and laser interferometers as installed length measuring systems in machine tools and measuring machinery. There are no separate records of the 13 lectures presented at the meeting. (DG).

Orbital Exponent Optimization in Elementary VB Calculations of the Chemical Bond in the Ground State of Simple Molecular Systems

Science.gov (United States)

Magnasco, Valerio

2008-01-01

Orbital exponent optimization in the elementary ab-initio VB calculation of the ground states of H[subscript 2][superscript +], H[subscript 2], He[subscript 2][superscript +], He[subscript 2] gives a fair description of the exchange-overlap component of the interatomic interaction that is important in the bond region. Correct bond lengths and…

SYNTHESIS AND CRYSTAL STRUCTURE OF AN OXORHENIUM(V ...

African Journals Online (AJOL)

a

2007 Chemical Society of Ethiopia. ______ ... 1Department of Chemistry, Nelson Mandela Metropolitan University, P.O. Box 77000, Port .... Details of the crystal data are given in Table 1, with selected bond lengths and angles in Table 2.

Stress reduction of Cu-doped diamond-like carbon films from ab initio calculations

Directory of Open Access Journals (Sweden)

Xiaowei Li

2015-01-01

Full Text Available Structure and properties of Cu-doped diamond-like carbon films (DLC were investigated using ab initio calculations. The effect of Cu concentrations (1.56∼7.81 at.% on atomic bond structure was mainly analyzed to clarify the residual stress reduction mechanism. Results showed that with introducing Cu into DLC films, the residual compressive stress decreased firstly and then increased for each case with the obvious deterioration of mechanical properties, which was in agreement with the experimental results. Structural analysis revealed that the weak Cu-C bond and the relaxation of both the distorted bond angles and bond lengths accounted for the significant reduction of residual compressive stress, while at the higher Cu concentration the increase of residual stress attributed to the existence of distorted Cu-C structures and the increased fraction of distorted C-C bond lengths.

Anterior segment changes after pharmacologic mydriasis using Pentacam and optical coherence tomography in angle closure suspects

Directory of Open Access Journals (Sweden)

Jing-Min Guo

2015-10-01

Full Text Available AIM:To compare the dynamic changes of anterior segment parameters especially iris morphology induced by pharmacologic mydriasis between angle closure suspects and normal controls.METHODS:The study group comprised 19 eyes of 19 angle closure suspects and 19 eyes of 19 age- and sex-matched normal open-angle eyes. Pentacam and optical coherence tomography measurements before and 30min after instillation of compound tropicamide eye drop were performed and compared. Biometric evaluations of iris tomography and anterior chamber angle were estimated by a customized image-processing software.RESULTS:Baseline axial length, iris cross sectional area and volume did not differ significantly between angle closure suspects and normal controls. Angle closure suspects had smaller pupil size, narrower anterior segment dimension and axial length, thinner iris with greater curve in comparison with normal controls. Pharmacologic mydriasis led to significant increments in iris thickness at 750 μm, anterior chamber depth and volume, whereas significant decrements in iris curve, cross sectional area and volume in both groups. Angle opening distance at 500 μm was increased significantly in normal controls (from 0.465±0.115 mm to 0.539±0.167 mm, P=0.009, but not in angle closure suspects (from 0.125±0.100 mm to 0.145±0.131 mm, P=0.326. Iris volume change per millimeter of pupil dilation (△IV/△PD decreased significantly less in angle closure suspects than normal controls (-2.47±1.33 mm2 vs -3.63±1.58 mm2, P=0.019. Linear regression analysis showed that the change of angle opening distance at 500 μm was associated most with the change of central anterior chamber depth (β=0.841, P=0.002 and △IV/△PD (β=0.028, P=0.002, followed by gender (β=0.062, P=0.032.CONCLUSION:Smaller iris volume decrement per millimeter of pupil dilation is related significantly with the less anterior angle opening in angle closure suspects after pharmacologic mydriasis. Dynamic

DFT/GIAO calculations of the relative contributions of hyperconjugation to the chemical shifts of ethanol

International Nuclear Information System (INIS)

Carneiro, J. Walkimar de M.; Dias, Jacques F.; Seidl, Peter R.; Tostes, J. Glauco R.

2002-01-01

Our previous DFT/GIAO calculations on different types of alcohols reveal that the rotation of the hydroxyl group can affect the chemical shift of carbons and hydrogens close to the substituent in different ways. Besides the steric and electrostatic effects that have been widely studied, hyperconjugation with the lone pairs on oxygen of the hydroxyl group leads to changes in bond lengths and angles as well as to different charge distributions. As all three of these factors also affect chemical shifts, we undertook a systematic investigation of their relative contributions to the chemical shifts of ethanol, a molecule in which there is minimum interference among these factors. Calculations by the B3LYP method at the 6-31G(d) level for ethanol conformers corresponding to a rotation around the carbon-oxygen bond at 30 dec increments are used to show how relative contributions vary with the dihedral angle formed between the carbon-carbon and oxygen-hydrogen bonds (C-C-O-H). Largest contributions to carbon chemical shifts can be attributed to changes in bond lengths while for hydrogen chemical shifts also contribute significantly differences in charge distribution. (author)

Equilibrium contact angle or the most-stable contact angle?

Science.gov (United States)

Montes Ruiz-Cabello, F J; Rodríguez-Valverde, M A; Cabrerizo-Vílchez, M A

2014-04-01

It is well-established that the equilibrium contact angle in a thermodynamic framework is an "unattainable" contact angle. Instead, the most-stable contact angle obtained from mechanical stimuli of the system is indeed experimentally accessible. Monitoring the susceptibility of a sessile drop to a mechanical stimulus enables to identify the most stable drop configuration within the practical range of contact angle hysteresis. Two different stimuli may be used with sessile drops: mechanical vibration and tilting. The most stable drop against vibration should reveal the changeless contact angle but against the gravity force, it should reveal the highest resistance to slide down. After the corresponding mechanical stimulus, once the excited drop configuration is examined, the focus will be on the contact angle of the initial drop configuration. This methodology needs to map significantly the static drop configurations with different stable contact angles. The most-stable contact angle, together with the advancing and receding contact angles, completes the description of physically realizable configurations of a solid-liquid system. Since the most-stable contact angle is energetically significant, it may be used in the Wenzel, Cassie or Cassie-Baxter equations accordingly or for the surface energy evaluation. © 2013 Elsevier B.V. All rights reserved.

Dibromidobis[1-(2-bromobenzyl-3-(pyrimidin-2-yl-1H-imidazol-2(3H-one]copper(II

Directory of Open Access Journals (Sweden)

Chun-Xin Lu

2012-06-01

Full Text Available In the title complex, [CuBr2(C14H11BrN4O2], the CuII ion is located on an inversion centre and is coordinated by two ketonic O atoms, two N atoms and two Br atoms, forming a distorted octahedral coordination environment. The two carbonyl groups are trans positioned with C=O bond lengths of 1.256 (5 Å, in agreement with a classical carbonyl bond. The Cu—O bond length is 2.011 (3 Å. The two bromobenzyl rings are approximately parallel to one another, forming a dihedral angle of 70.1 (4° with the coordination plane.

Conformational analysis and vibrational studies of ethylenediamine-d4, using DFT method

International Nuclear Information System (INIS)

Catikkas, B.

2010-01-01

In this work, conformational analysis and quantum chemical calculations of ethylenediamine-d4 were carried out. The geometry optimization and the geometric parameters (bond length, bond angle and tortion angle) were calculated. The Infrared and Raman frequencies of fundamental modes of the most stable conformer were determined. Calculations were carried out by using the MPW1PW91/6-311+G(d,p) method and Gaussian03 and GaussView3.0 programs. Populations of the conformers was calculated. Vibrational assignments of the title molecule were calculated by using Scaled Quantum Mechanical (SQM) analysis. Calculated values were compared with the experimental ones.

Determination of structural and spectroscopic parameters of 4-hydroxyantipyrine, using DFT method

International Nuclear Information System (INIS)

Catikkas, B.; Aktan, E.

2010-01-01

In this study, structural and vibrational parameters were calculated. First of all, conformational analysis of 4-hydroxyantipyrine was carried out in gas phase. Then, the geometric parameters (bond length, bond angle and tortion angle) of the most stable conformer were calculated and the Infrared and Raman frequencies of fundamental modes were determined. Calculations were made by using DFT B3LYP/6-311+G(d,p) method implemented the Gaussian 03 program. Afterwards, vibrational assignments of the title molecule were calculated by using Scaled Quantum Mechanical (SQM) analysis. In conclusion, calculated values were compared with corresponding experimental results.

Stopping power for arbitrary angle between test particle velocity and magnetic field

International Nuclear Information System (INIS)

Cereceda, Carlo; Peretti, Michel de; Deutsch, Claude

2005-01-01

Using the longitudinal dielectric function derived previously for charged test particles in helical movement around magnetic field lines, the numerical convergence of the series involved is found and the double numerical integrations on wave vector components are performed yielding the stopping power for arbitrary angle between the test particle velocity and magnetic field. Calculations are performed for particle Larmor radius larger and shorter than Debye length, i.e., for protons in a cold magnetized plasma and for thermonuclear α particles in a dense, hot, and strongly magnetized plasma. A strong decrease is found for the energy loss as the angle varies from 0 to π/2. The range of thermonuclear α particles as a function of the velocity angle with respect to the magnetic field is also given

ρ, ω, and φ meson-nucleon scattering lengths from QCD sum rules

International Nuclear Information System (INIS)

Koike, Y.

1995-01-01

The QCD sum rule method is applied to derive a formula for the ρ, ω, and φ meson-nucleon spin-isospin--averaged scattering lengths a ρ,ω,φ . We found that the crucial matrix elements are left-angle bar qγ μ D ν q right-angle N (q=ud) (twist-2 nucleon matrix element) for a ρ,ω and m s left-angle bar ss right-angle N for a φ , and obtained a ρ =0.14±0.07 fm, a ω =0.11±0.06 fm, and a φ =0.035±0.020 fm. These small numbers originate from a common factor 1/(m N +m ρ,ω,φ ). Our result suggests a slight increase (<60 MeV for ρ and ω, and <15 MeV for φ) of the effective mass of these vector mesons in nuclear matter (in the dilute nucleon-gas approximation). The origin of the discrepancy with Hatsuda-Lee was clarified

Hydrogen-Bonding Surfaces for Ice Mitigation

Science.gov (United States)

Smith, Joseph G., Jr.; Wohl, Christopher J.; Kreeger, Richard E.; Hadley, Kevin R.; McDougall, Nicholas

2014-01-01

Ice formation on aircraft, either on the ground or in-flight, is a major safety issue. While ground icing events occur predominantly during the winter months, in-flight icing can happen anytime during the year. The latter is more problematic since it could result in increased drag and loss of lift. Under a Phase I ARMD NARI Seedling Activity, coated aluminum surfaces possessing hydrogen-bonding groups were under investigation for mitigating ice formation. Hydroxyl and methyl terminated dimethylethoxysilanes were prepared via known chemistries and characterized by spectroscopic methods. These materials were subsequently used to coat aluminum surfaces. Surface compositions were based on pure hydroxyl and methyl terminated species as well as mixtures of the two. Coated surfaces were characterized by contact angle goniometry. Receding water contact angle data suggested several potential surfaces that may exhibit reduced ice adhesion. Qualitative icing experiments performed under representative environmental temperatures using supercooled distilled water delivered via spray coating were inconclusive. Molecular modeling studies suggested that chain mobility affected the interface between ice and the surface more than terminal group chemical composition. Chain mobility resulted from the creation of "pockets" of increased free volume for longer chains to occupy.

Influence of inflow angle on flexible flap aerodynamic performance

International Nuclear Information System (INIS)

Zhao, H Y; Ye, Z; Li, Z M; Li, C

2013-01-01

Large scale wind turbines have larger blade lengths and weights, which creates new challenges for blade design. This paper selects NREL S809 airfoil, and uses the parameterized technology to realize the flexible trailing edge deformation, researches the dynamic aerodynamic characteristics in the process of continuous flexible deformation, analyses the influence of inflow angle on flexible flap aerodynamic performance, in order to further realize the flexible wind turbine blade design and provides some references for the active control scheme. The results show that compared with the original airfoil, proper trailing edge deformation can improve the lift coefficient, reduce the drag coefficient, and thereby more efficiently realize flow field active control. With inflow angle increases, dynamic lift-drag coefficient hysteresis loop shape deviation occurs, even turns into different shapes. Appropriate swing angle can improve the flap lift coefficient, but may cause early separation of flow. To improve the overall performance of wind turbine blades, different angular control should be used at different cross sections, in order to achieve the best performance

Effect of surface treatment of prefabricated posts on bonding of resin cement

DEFF Research Database (Denmark)

Sahafi, Alireza; Peutzfeld, Anne; Asmussen, Erik

2004-01-01

This in vitro study evaluated the effect of various surface treatments of prefabricated posts of titanium alloy (ParaPost XH), glass fiber (ParaPost Fiber White) and zirconia (Cerapost) on the bonding of two resin cements: ParaPost Cement and Panavia F by a diametral tensile strength (DTS) test...... the start of mixing the resin cement, the specimen was freed from the mold and stored in water at 37 degrees C for seven days. Following water storage, the specimen was wet-ground to a final length of approximately 3 mm. The DTS of specimens was determined in a Universal Testing Machine. The bonding...

Recrystallization texture in nickel heavily deformed by accumulative roll bonding

Science.gov (United States)

Mishin, O. V.; Zhang, Y. B.; Godfrey, A.

2017-07-01

The recrystallization behavior of Ni processed by accumulative roll bonding to a total accumulated von Mises strain of 4.8 has been examined, and analyzed with respect to heterogeneity in the deformation microstructure. The regions near the bonding interface are found to be more refined and contain particle deformation zones around fragments of the steel wire brush used to prepare the surface for bonding. Sample-scale gradients are also observed, manifested as differences between the subsurface, intermediate and central layers, where the distributions of texture components are different. These heterogeneities affect the progress of recrystallization. While the subsurface and near-interface regions typically contain lower frequencies of cube-oriented grains than anywhere else in the sample, a strong cube texture forms in the sample during recrystallization, attributed to both a high nucleation rate and fast growth rate of cube-oriented grains. The observations highlight the sensitivity of recrystallization to heterogeneity in the deformation microstructure and demonstrate the importance of characterizing this heterogeneity over several length scales.

Rapid protein fold determination using secondary chemical shifts and cross-hydrogen bond 15N-13C' scalar couplings (3hbJNC')

Energy Technology Data Exchange (ETDEWEB)

Bonvin, Alexandre M.J.J.; Houben, Klaartje; Guenneugues, Marc; Kaptein, Robert; Boelens, Rolf [Utrecht University, Bijvoet Center for Biomolecular Research, NMR Spectroscopy (Netherlands)

2001-11-15

The possibility of generating protein folds at the stage of backbone assignment using structural restraints derived from experimentally measured cross-hydrogen bond scalar couplings and secondary chemical shift information is investigated using as a test case the small {alpha}/{beta} protein chymotrypsin inhibitor 2. Dihedral angle restraints for the {phi} and {psi} angles of 32 out of 64 residues could be obtained from secondary chemical shift analysis with the TALOS program (Corneliscu et al., 1999a). This information was supplemented by 18 hydrogen-bond restraints derived from experimentally measured cross-hydrogen bond {sup 3hb}J{sub NC'} coupling constants. These experimental data were sufficient to generate structures that are as close as 1.0 A backbone rmsd from the crystal structure. The fold is, however, not uniquely defined and several solutions are generated that cannot be distinguished on the basis of violations or energetic considerations. Correct folds could be identified by combining clustering methods with knowledge-based potentials derived from structural databases.

Longitudinal changes of angle configuration in primary angle-closure suspects: the Zhongshan Angle-Closure Prevention Trial.

Science.gov (United States)

Jiang, Yuzhen; Chang, Dolly S; Zhu, Haogang; Khawaja, Anthony P; Aung, Tin; Huang, Shengsong; Chen, Qianyun; Munoz, Beatriz; Grossi, Carlota M; He, Mingguang; Friedman, David S; Foster, Paul J

2014-09-01

To determine longitudinal changes in angle configuration in the eyes of primary angle-closure suspects (PACS) treated by laser peripheral iridotomy (LPI) and in untreated fellow eyes. Longitudinal cohort study. Primary angle-closure suspects aged 50 to 70 years were enrolled in a randomized, controlled clinical trial. Each participant was treated by LPI in 1 randomly selected eye, with the fellow eye serving as a control. Angle width was assessed in a masked fashion using gonioscopy and anterior segment optical coherence tomography (AS-OCT) before and at 2 weeks, 6 months, and 18 months after LPI. Angle width in degrees was calculated from Shaffer grades assessed under static gonioscopy. Angle configuration was also evaluated using angle opening distance (AOD250, AOD500, AOD750), trabecular-iris space area (TISA500, TISA750), and angle recess area (ARA) measured in AS-OCT images. No significant difference was found in baseline measures of angle configuration between treated and untreated eyes. At 2 weeks after LPI, the drainage angle on gonioscopy widened from a mean of 13.5° at baseline to a mean of 25.7° in treated eyes, which was also confirmed by significant increases in all AS-OCT angle width measures (Pgonioscopy (P = 0.18), AOD250 (P = 0.167) and ARA (P = 0.83). In untreated eyes, angle width consistently decreased across all follow-up visits after LPI, with a more rapid longitudinal decrease compared with treated eyes (P values for all variables ≤0.003). The annual rate of change in angle width was equivalent to 1.2°/year (95% confidence interval [CI], 0.8-1.6) in treated eyes and 1.6°/year (95% CI, 1.3-2.0) in untreated eyes (P<0.001). Angle width of treated eyes increased markedly after LPI, remained stable for 6 months, and then decreased significantly by 18 months after LPI. Untreated eyes experienced a more consistent and rapid decrease in angle width over the same time period. Copyright © 2014 American Academy of Ophthalmology. Published by

The influence of flip angle on the magic angle effect

International Nuclear Information System (INIS)

Zurlo, J.V.; Blacksin, M.F.; Karimi, S.

2000-01-01

Objective. To assess the impact of flip angle with gradient sequences on the ''magic angle effect''. We characterized the magic angle effect in various gradient echo sequences and compared the signal- to-noise ratios present on these sequences with the signal-to-noise ratios of spin echo sequences.Design. Ten normal healthy volunteers were positioned such that the flexor hallucis longus tendon remained at approximately at 55 to the main magnetic field (the magic angle). The tendon was imaged by a conventional spin echo T1- and T2-weighted techniques and by a series of gradient techniques. Gradient sequences were altered by both TE and flip angle. Signal-to-noise measurements were obtained at segments of the flexor hallucis longus tendon demonstrating the magic angle effect to quantify the artifact. Signal-to-noise measurements were compared and statistical analysis performed. Similar measurements were taken of the anterior tibialis tendon as an internal control.Results and conclusions. We demonstrated the magic angle effect on all the gradient sequences. The intensity of the artifact was affected by both the TE and flip angle. Low TE values and a high flip angle demonstrated the greatest magic angle effect. At TE values less than 30 ms, a high flip angle will markedly increase the magic angle effect. (orig.)

Relativistic contributions to the bonding in Cu2

International Nuclear Information System (INIS)

Martin, R.L.

1983-01-01

The influence of relativity on the spectroscopic parameters of Cu 2 has been investigated by evaluating the mass-velocity and one electron Darwin terms of the Breit--Pauli Hamiltonian in the first order of perturbation theory. The relativistic corrections are of the order of 10% of the SCF and GVB results and result in a deeper (approx.1.5 kcal), stiffer (approx.15 cm - 1 ) well, with the bond length contracted by about 0.1a 0

FR4-Based Electromagnetic Scanning Micromirror Integrated with Angle Sensor

Directory of Open Access Journals (Sweden)

Hongjie Lei

2018-05-01

Full Text Available This paper presents a flame retardant 4 (FR4-based electromagnetic scanning micromirror, which aims to overcome the limitations of conventional microelectromechanical systems (MEMS micromirrors for the large-aperture and low-frequency scanning applications. This micromirror is fabricated through a commercial printed circuit board (PCB technology at a low cost and with a short process cycle, before an aluminum-coated silicon mirror plate with a large aperture is bonded on the FR4 platform to provide a high surface quality. In particular, an electromagnetic angle sensor is integrated to monitor the motion of the micromirror in real time. A prototype has been assembled and tested. The results show that the micromirror can reach the optical scan angle of 11.2 ∘ with a low driving voltage of only 425 mV at resonance (361.8 Hz. At the same time, the signal of the integrated angle sensor also shows good signal-to-noise ratio, linearity and sensitivity. Finally, the reliability of the FR4 based micro-mirror has been tested. The prototype successfully passes both shock and vibration tests. Furthermore, the results of the long-term mechanical cycling test (50 million cycles suggest that the maximum variations of resonant frequency and scan angle are less than 0.3% and 6%, respectively. Therefore, this simple and robust micromirror has great potential in being useful in a number of optical microsystems, especially when large-aperture or low-frequency is required.

Buckled graphene: A model study based on density functional theory

KAUST Repository

Khan, Yasser

2010-09-01

We make use of ab initio calculations within density functional theory to investigate the influence of buckling on the electronic structure of single layer graphene. Our systematic study addresses a wide range of bond length and bond angle variations in order to obtain insights into the energy scale associated with the formation of ripples in a graphene sheet. © 2010 Elsevier B.V. All rights reserved.

Buckled graphene: A model study based on density functional theory

KAUST Repository

Khan, Yasser; Mukaddam, Mohsin Ahmed; Schwingenschlö gl, Udo

2010-01-01

We make use of ab initio calculations within density functional theory to investigate the influence of buckling on the electronic structure of single layer graphene. Our systematic study addresses a wide range of bond length and bond angle variations in order to obtain insights into the energy scale associated with the formation of ripples in a graphene sheet. © 2010 Elsevier B.V. All rights reserved.

Effect of ethanol-wet-bonding technique on resin–enamel bonds

Directory of Open Access Journals (Sweden)

Muhammet Kerim Ayar

2014-03-01

Conclusion: The ethanol-wet-bonding technique may increase the bond strength of commercial adhesives to enamel. The chemical composition of the adhesives can affect the bond strength of adhesives when bonding to acid-etched enamel, using the ethanol-wet-bonding technique. Some adhesive systems used in the present study may simultaneously be applied to enamel and dentin using ethanol-wet-bonding. Furthermore, deploying ethanol-wet-bonding for the tested commercial adhesives to enamel can increase the adhesion abilities of these adhesives to enamel.

Reciprocal activation of gastrocnemius and soleus motor units is associated with fascicle length change during knee flexion.

Science.gov (United States)

Lauber, Benedikt; Lichtwark, Glen A; Cresswell, Andrew G

2014-06-01

While medial gastrocnemius (MG) and soleus (SOL) are considered synergists, they are anatomically exclusive in that SOL crosses only the ankle, while MG crosses both the knee and ankle. Due to the force-length properties of both active and passive structures, activation of SOL and MG must be constantly regulated to provide the required joint torques for any planned movement. As such, the aim of this study was to investigate the neural regulation of MG and SOL when independently changing their length by changing only the knee joint angle, thus exclusively altering the length of MG fibers. MG and SOL motor units (MU) were recorded intramuscularly along with ultrasound imaging of MG and SOL fascicle lengths, while moving the knee through 60° of rotation and maintaining a low level of voluntary plantar flexor torque. The results showed a reciprocal activation of MG and SOL as the knee was moved into flexion and extension. A clear reduction in MG MU firing rates occurred as the knee was flexed (MG fascicles shortening), with de-recruitment of most MG MU occurring at close to full knee flexion. A concomitant increase in SOL MU activity was observed while no change in the length of its fascicles was found. The opposite effects were found when the knee was moved into extension. A strong correlation (ICC = 0.78) was found between the fascicle length at which MG MUs were de-recruited and subsequently re-recruited. This was stronger than the relationship of de-recruitment and re-recruitment with knee angle (ICC = 0.52), indicating that in this instance, muscle fascicle length rather than joint angle is more influential in regulating MG recruitment. Such a reciprocal arrangement like the one presented here for SOL and MG is essential for human voluntary movements such as walking or cycling. © 2014 The Authors. Physiological Reports published by Wiley Periodicals, Inc. on behalf of the American Physiological Society and The Physiological Society.

Ethyl 5-cyano-4-[2-(2,4-dichlorophenoxyacetamido]-1-phenyl-1H-pyrrole-3-carboxylate

Directory of Open Access Journals (Sweden)

Jing Xu

2009-08-01

Full Text Available In the title compound, C22H17Cl2N3O4, the pyrrole ring and the 2,4-dichlorophenyl group form a dihedral angle of 8.14 (13°; the phenyl ring is twisted with respect to the pyrrole ring, forming a dihedral angle of 60.77 (14°. The C=O bond length is 1.213 (3 Å, indicating that the molecule is in the keto form, associated with a –CONH– group, and the amide group adopts the usual trans conformation. The molecule is stabilized by an intramolecular N—H...O hydrogen-bonding interaction. In the crystal, the stacked molecules exhibit intermolecular C—H...O and C—H...N hydrogen-bonding interactions.

Effects of diameter and helical angle of flute on the flow evenness of ...

African Journals Online (AJOL)

Jane

2011-10-24

Oct 24, 2011 ... of shaft, flute shape, width of slot and wrapping angle. (Turgut et al., 1995, 1996; ... Figure 1. Technical properties of fluted roller used in this study. average length ... The study was conducted for the ground speed of 1.5 m s-1 ...

A two-angle model of dynamic wetting in microscale capillaries under low capillary numbers with experiments.

Science.gov (United States)

Lei, Da; Lin, Mian; Li, Yun; Jiang, Wenbin

2018-06-15

An accurate model of the dynamic contact angle θ d is critical for the calculation of capillary force in applications like enhanced oil recovery, where the capillary number Ca ranges from 10 -10 to 10 -5 and the Bond number Bo is less than 10 -4 . The rate-dependence of the dynamic contact angle under such conditions remains blurred, and is the main target of this study. Featuring with pressure control and interface tracking, the innovative experimental system presented in this work achieves the desired ranges of Ca and Bo, and enables the direct optical measurement of dynamic contact angles in capillaries as tiny as 40 × 20 (width × height) μm and 80 × 20 μm. The advancing and receding processes of wetting and nonwetting liquids were tested. The dynamic contact angle was confirmed velocity-independent with 10 -9  contact line velocity V = 0.135-490 μm/s) and it can be described by a two-angle model with desirable accuracy. A modified two-angle model was developed and an empirical form was obtained from experiments. For different liquids contacting the same surface, the advancing angle θ adv approximately equals the static contact angle θ o . The receding angle θ rec was found to be a linear function of θ adv , in good agreement with our and other experiments from the literature. Copyright © 2018 Elsevier Inc. All rights reserved.

Parental Bonding

Directory of Open Access Journals (Sweden)

T. Paul de Cock

2014-08-01

Full Text Available Estimating the early parent–child bonding relationship can be valuable in research and practice. Retrospective dimensional measures of parental bonding provide a means for assessing the experience of the early parent–child relationship. However, combinations of dimensional scores may provide information that is not readily captured with a dimensional approach. This study was designed to assess the presence of homogeneous groups in the population with similar profiles on parental bonding dimensions. Using a short version of the Parental Bonding Instrument (PBI, three parental bonding dimensions (care, authoritarianism, and overprotection were used to assess the presence of unobserved groups in the population using latent profile analysis. The class solutions were regressed on 23 covariates (demographics, parental psychopathology, loss events, and childhood contextual factors to assess the validity of the class solution. The results indicated four distinct profiles of parental bonding for fathers as well as mothers. Parental bonding profiles were significantly associated with a broad range of covariates. This person-centered approach to parental bonding has broad utility in future research which takes into account the effect of parent–child bonding, especially with regard to “affectionless control” style parenting.

Interaction effects of stride angle and strike pattern on running economy.

Science.gov (United States)

Santos-Concejero, J; Tam, N; Granados, C; Irazusta, J; Bidaurrazaga-Letona, I; Zabala-Lili, J; Gil, S M

2014-12-01

This study aimed to investigate the relationship between stride angle and running economy (RE) in athletes with different foot strike patterns. 30 male runners completed 4 min running stages on a treadmill at different velocities. During the test, biomechanical variables such as stride angle, swing time, contact time, stride length and frequency were recorded using an optical measurement system. Their foot strike pattern was determined, and VO2 at velocities below the lactate threshold were measured to calculate RE. Midfoot/forefoot strikers had better RE than rearfoot strikers (201.5±5.6 ml · kg(-1) · km(-1) vs. 213.5±4.2 ml · kg(-1) · km(-1)respectively; p=0.019). Additionally, midfoot/fore-foot strikers presented higher stride angles than rearfoot strikers (p=0.043). Linear modelling analysis showed that stride angle is closely related to RE (r=0.62, pstrike pattern is likely to be more economical, whereas at any lower degree, the midfoot/forefoot strike pattern appears to be more desirable. A biomechanical running technique characterised by high stride angles and a midfoot/forefoot strike pattern is advantageous for a better RE. Athletes may find stride angle useful for improving RE. © Georg Thieme Verlag KG Stuttgart · New York.

On the accuracy of triple phase boundary lengths calculated from tomographic image data

DEFF Research Database (Denmark)

Jørgensen, Peter Stanley; Yakal-Kremski, Kyle; Wilson, James

2014-01-01

to systematic errors in TPB estimates. Here, two approaches for calculating the TPB density are compared to investigate how different TPB aspects such as curvature, orientation, and phase contact angles affect the results. The first approach applies a correction factor to the TPB length calculated by simply...

Measurement of the x-ray mass-attenuation coefficients of gold, derived quantities between 14 keV and 21 keV and determination of the bond lengths of gold

International Nuclear Information System (INIS)

Glover, J L; Chantler, C T; Barnea, Z; Rae, N A; Tran, C Q

2010-01-01

The x-ray mass-attenuation coefficients of gold are measured at 91 energies between 14 keV and 21 keV using synchrotron radiation. The measurements are accurate to between 0.08% and 0.1%. The photoelectric mass-absorption coefficients and the imaginary component of the form factors of gold are also determined. The results include the L I edge and are the most accurate and extensive gold dataset available in this energy range. An analysis of the L I edge XAFS showed excellent agreement between the measured and simulated XAFS and yielded highly accurate values of the bond lengths of gold. When our results are compared with earlier measurements and with predictions of major theoretical tabulations, significant discrepancies are noted. The comparison raises questions about the nature of discrepancies between experimental and theoretical values of mass-attenuation coefficients.

Metal-Ligand Bonds of Second- and Third-Row d-Block Metals Characterized by Density Functional Theory

Science.gov (United States)

Jensen, Kasper P.

2009-08-01

This paper presents systematic data for 200 neutral diatomic molecules ML (M is a second- or third-row d-block metal and L = H, F, Cl, Br, I, C, N, O, S, or Se) computed with the density functionals TPSSh and BP86. With experimental structures and bond enthalpies available for many of these molecules, the computations first document the high accuracy of TPSSh, giving metal-ligand bond lengths with a mean absolute error of ˜0.01 Å for the second row and 0.03 Å for the third row. TPSSh provides metal-ligand bond enthalpies with mean absolute errors of 37 and 44 kJ/mol for the second- and third-row molecules, respectively. Pathological cases (e.g., HgC and HgN) have errors of up to 155 kJ/mol, more than thrice the mean (observed with both functionals). Importantly, the systematic error component is negligible as measured by a coefficient of the linear regression line of 0.99. Equally important, TPSSh provides uniform accuracy across all three rows of the d-block, which is unprecedented and due to the 10% exact exchange, which is close to optimal for the d-block as a whole. This work provides an accurate and systematic prediction of electronic ground-state spins, characteristic metal-ligand bond lengths, and bond enthalpies for many as yet uncharacterized diatomics, of interest to researchers in the field of second- and third-row d-block chemistry. We stress that the success of TPSSh cannot be naively extrapolated to other special situations such as, e.g., metal-metal bonds. The high accuracy of the procedure further implies that the effective core functions used to model relativistic effects are necessary and sufficient for obtaining accurate geometries and bond enthalpies of second- and third-row molecular systems.

Joint angles of the ankle, knee, and hip and loading conditions during split squats.

Science.gov (United States)

Schütz, Pascal; List, Renate; Zemp, Roland; Schellenberg, Florian; Taylor, William R; Lorenzetti, Silvio

2014-06-01

The aim of this study was to quantify how step length and the front tibia angle influence joint angles and loading conditions during the split squat exercise. Eleven subjects performed split squats with an additional load of 25% body weight applied using a barbell. Each subject's movements were recorded using a motion capture system, and the ground reaction force was measured under each foot. The joint angles and loading conditions were calculated using a cluster-based kinematic approach and inverse dynamics modeling respectively. Increases in the tibia angle resulted in a smaller range of motion (ROM) of the front knee and a larger ROM of the rear knee and hip. The external flexion moment in the front knee/hip and the external extension moment in the rear hip decreased as the tibia angle increased. The flexion moment in the rear knee increased as the tibia angle increased. The load distribution between the legs changed squat execution was varied. Our results describing the changes in joint angles and the resulting differences in the moments of the knee and hip will allow coaches and therapists to adapt the split squat exercise to the individual motion and load demands of athletes.

Surface properties and bond strength measurements of N-vinylcaprolactam (NVC)-containing glass-ionomer cements.

Science.gov (United States)

Moshaverinia, Alireza; Chee, Winston W; Brantley, William A; Schricker, Scott R

2011-03-01

N-vinylcaprolactam (NVC)-containing glass ionomers are promising dental restorative materials with improved mechanical properties; however, little information is available on other physical characteristics of these types of modified glass ionomers, especially their surface properties. Understanding the surface characteristics and behavior of glass ionomers is important for understanding their clinical behavior and predictability as dental restorative materials. The purpose of this study was to investigate the effect of NVC-containing terpolymers on the surface properties and bond strength to dentin of GIC (glass-ionomer cement), and to evaluate the effect of NVC-containing terpolymer as a dentin conditioner. The terpolymer of acrylic acid (AA)-itaconic acid (IA)-N-vinylcaprolactam (NVC) with a molar ratio of 8:1:1 (AA:IA:NVC) was synthesized by free radical polymerization and characterized using nuclear magnetic resonance ((1)H-NMR) and Fourier transform infrared spectroscopy (FTIR). The synthesized terpolymer was used in glass-ionomer cement formulations (Fuji IX GP). Ten disc-shaped specimens (12 × 1 mm) were mixed and fabricated at room temperature. Surface properties (wettability) of modified cements were studied by contact angle measurements as a function of time. Work of adhesion values of different surfaces were also determined. The effect of NVC-modified polyacid on the bond strength of glass-ionomer cement to dentin was investigated. The mean data obtained from contact angle and bonding strength measurements were subjected to t test and 2-way ANOVA (α=.05). NVC-modified glass-ionomer cements showed significantly (Pcement also showed significantly higher values for shear bond strength to dentin (8.7 ±0.15 MPa after 1 month) when compared to the control group (8.4 ±0.13 MPa after 1 month). NVC-containing terpolymers may enhance the surface properties of GICs and increase their bond strength to the dentin. Furthermore, NVC-containing polyelectrolytes are

pyridine-carboxamide complexes

Indian Academy of Sciences (India)

of the solution was reduced by slow evaporation. The prod- uct was ... Data collection, data reduction, structure solu- ... and a selection of bond lengths and angles are shown in. Table 2. ...... Zn(II) complexes featuring a disulfide bridge and H-.

Synthesis and structure of dihydridodichloro-tetrakis-(dimethylphenylphosphine)molybdenum

International Nuclear Information System (INIS)

Lenenko, V.S.; Yanovskij, A.I.; Struchkov, Yu.T.; Shur, V.B.; Vol'pin, M.E.

1986-01-01

The molybdenum hydride complex (Me 2 PhP) 4 MoH 2 Cl 2 (1) characterized by infrared and nmr spectra and studied using x-ray diffraction method is produced in the course of (THF) 3 MoCl 3 reduction in the Me 2 PhP presence. Crystals 1 are triclinic, at -120 deg a=8.092, b=9.820, c=22.73 A, α=86.13, β=89.28, γ=67.52 deg, Z=2, sp.gr. Panti1. Mo atom coordination polyhedron can be described as distorted triagular dodecahedron Mo-P bond lengths differ considerably: longer bonds such as Mo-P 2.544 and 2.531 A form an angle of 157.8 deg, an angle between shorter bonds such as Mo-P 2.459 and 2.445 A is 119.6 deg; other PMoP angles fall into the interval of 90.6-100.0 deg Mo-P and Mo-Cl (2.542 and 2.532 A) bonds in complex 1 are close to the corresponding distances in its tungsten analogue investigated before

Self-Assembly of Chip-Size Components with Cavity Structures: High-Precision Alignment and Direct Bonding without Thermal Compression for Hetero Integration

Directory of Open Access Journals (Sweden)

Mitsumasa Koyanagi

2011-02-01

Full Text Available New surface mounting and packaging technologies, using self-assembly with chips having cavity structures, were investigated for three-dimensional (3D and hetero integration of complementary metal-oxide semiconductors (CMOS and microelectromechanical systems (MEMS. By the surface tension of small droplets of 0.5 wt% hydrogen fluoride (HF aqueous solution, the cavity chips, with a side length of 3 mm, were precisely aligned to hydrophilic bonding regions on the surface of plateaus formed on Si substrates. The plateaus have micro-channels to readily evaporate and fully remove the liquid from the cavities. The average alignment accuracy of the chips with a 1 mm square cavity was found to be 0.4 mm. The alignment accuracy depends, not only on the area of the bonding regions on the substrates and the length of chip periphery without the widths of channels in the plateaus, but also the area wetted by the liquid on the bonding regions. The precisely aligned chips were then directly bonded to the substrates at room temperature without thermal compression, resulting in a high shear bonding strength of more than 10 MPa.

Application of the O-lattice theory for the reconstruction of the high-angle near 90° tilt Si(1 1 0)/(0 0 1) boundary created by wafer bonding

International Nuclear Information System (INIS)

Cherkashin, N.; Kononchuk, O.; Reboh, S.; Hÿtch, M.

2012-01-01

This work presents an experimental and theoretical identification of defects and morphologies of a high-angle near-90° tilt Si (1 ¯ 10)//(001) boundary created by direct wafer bonding. Two samples with different twist misorientations, between the (1 ¯ 10) layer and the (0 0 1) substrate, were studied using conventional transmission electron microscopy (TEM) and geometric phase analysis of high-resolution TEM images. The O-lattice theory was used for atom reconstruction of the interface along the [11 ¯ 0] sub //[001] lay direction. It is demonstrated that to preserve covalent bonding across the interface, it should consist of {11 ¯ 1} sub,lay //{1 ¯ 12} lay,sub facets intersected by maximum of six {11 ¯ 1} lay,sub planes with three 90° Shockley dislocations per facet. It is shown that a particular atom reconstruction is needed at transition points from one facet to another. The presence or absence of deviation from exact 90° tilt of the layer with respect to the substrate is shown to be related directly to the undulations of the interface. It is demonstrated that the latter has an influence on the Burgers vector of the dislocations adjusting in-plane twist misorientation. A general model for cubic face-centered materials for an arbitrary 〈1 1 0〉 sub,lay tilt interface is proposed, which predicts the net Burgers vector and the spacing between dislocations necessary to realize transition from the lattice of the substrate (layer) to the layer (substrate).

The demagnetising factors for bonded neodymium iron boron (NdFeB) magnets

International Nuclear Information System (INIS)

Wang, Z.

2000-10-01

Both analytical and computational methods have been, for the first time, employed to study the demagnetising factors for bonded magnets. The demagnetising factors for bonded NdFeB magnets are dependent on the external shape of the bonded magnet, the shapes of magnetic particles, the magnetic loading percentage and the distributions of magnetic particles. Particularly, it has been shown that the demagnetising factor along the length of an infinitely long bonded magnet is not equal to zero but that it also depends on the shapes of the magnetic particles, magnetic loading percentage and the distribution of magnetic particles. However, the sum of the demagnetising factors along the x, y and z directions is, as expected, unity for all bonded magnets. The demagnetising factor for a fully dense magnet, which is dependent only on the external shape of the magnet, can be considered as a special case of bonded magnets in which the magnetic loading is 100%. Simplified formulae for calculating the demagnetising factors for simple shaped magnets such as cuboid, cylindroid and ellipsoid shapes were obtained and the values are in reasonable agreement with precise analytical solutions. A Lorentz ''sphere'' concept has, for the first time, been employed to calculate the demagnetising factors for hollow magnets and bonded NdFeB magnets. The simplified formulae for hollow magnets and bonded magnets were derived. Computer programmes based on the basic energy method were developed and employed to calculate the demagnetising factors for bonded magnet models, such as a one-dimensional NdFeB ribbon array, two-dimensional bonded magnets and three-dimensional bonded magnets. A finite difference method and a finite element method have been, for the first time, employed to calculate the demagnetising factors for two-dimensional bonded magnet models and the results are comparable with those obtained using the basic energy method. Procedures for calculating demagnetising curves (J vs H) for

The estimation of H-bond and metal ion-ligand interaction energies in the G-Quadruplex ⋯ Mn+ complexes

Science.gov (United States)

Mostafavi, Najmeh; Ebrahimi, Ali

2018-06-01

In order to characterize various interactions in the G-quadruplex ⋯ Mn+ (G-Q ⋯ Mn+) complexes, the individual H-bond (EHB) and metal ion-ligand interaction (EMO) energies have been estimated using the electron charge densities (ρs) calculated at the X ⋯ H (X = N and O) and Mn+ ⋯ O (Mn+ is an alkaline, alkaline earth and transition metal ion) bond critical points (BCPs) obtained from the atoms in molecules (AIM) analysis. The estimated values of EMO and EHB were evaluated using the structural parameters, results of natural bond orbital analysis (NBO), aromaticity indexes and atomic charges. The EMO value increase with the ratio of ionic charge to radius, e/r, where a linear correlation is observed between EMO and e/r (R = 0.97). Meaningful relationships are also observed between EMO and indexes used for aromaticity estimation. The ENH value is higher than EOH in the complexes; this is in complete agreement with the trend of N⋯Hsbnd N and O⋯Hsbnd N angles, the E (2) value of nN → σ*NH and nO → σ*NH interactions and the difference between the natural charges on the H-bonded atom and the hydrogen atom of guanine (Δq). In general, the O1MO2 angle becomes closer to 109.5° with the increase in EMO and decrease in EHB in the presence of metal ion.

Fixman compensating potential for general branched molecules

Energy Technology Data Exchange (ETDEWEB)

Jain, Abhinandan, E-mail: Abhi.Jain@jpl.nasa.gov [Jet Propulsion Laboratory, California Institute of Technology, 4800 Oak Grove Drive, Pasadena, California 91109 (United States); Kandel, Saugat; Wagner, Jeffrey; Larsen, Adrien; Vaidehi, Nagarajan, E-mail: nvaidehi@coh.org [Division of Immunology, Beckman Research Institute of the City of Hope, Duarte, California 91010 (United States)

2013-12-28

The technique of constraining high frequency modes of molecular motion is an effective way to increase simulation time scale and improve conformational sampling in molecular dynamics simulations. However, it has been shown that constraints on higher frequency modes such as bond lengths and bond angles stiffen the molecular model, thereby introducing systematic biases in the statistical behavior of the simulations. Fixman proposed a compensating potential to remove such biases in the thermodynamic and kinetic properties calculated from dynamics simulations. Previous implementations of the Fixman potential have been limited to only short serial chain systems. In this paper, we present a spatial operator algebra based algorithm to calculate the Fixman potential and its gradient within constrained dynamics simulations for branched topology molecules of any size. Our numerical studies on molecules of increasing complexity validate our algorithm by demonstrating recovery of the dihedral angle probability distribution function for systems that range in complexity from serial chains to protein molecules. We observe that the Fixman compensating potential recovers the free energy surface of a serial chain polymer, thus annulling the biases caused by constraining the bond lengths and bond angles. The inclusion of Fixman potential entails only a modest increase in the computational cost in these simulations. We believe that this work represents the first instance where the Fixman potential has been used for general branched systems, and establishes the viability for its use in constrained dynamics simulations of proteins and other macromolecules.

Study liquid length penetration results obtained with a direct acting piezo electric injector

International Nuclear Information System (INIS)

Payri, Raul; Gimeno, Jaime; Bardi, Michele; Plazas, Alejandro H.

2013-01-01

Highlights: ► A direct acting injector capable of controlling needle lift has been used to determine liquid phase penetration. ► The influence of injection pressure, chamber density and chamber temperature have been measured. ► When needle lift is reduced the stabilized liquid length is shortened. ► The relationship between needle lift and liquid length makes needle lift as a new way to control the injection event. - Abstract: A state of the art prototype common rail injector featuring direct control of the needle by means of a piezo stack (direct acting) has been tested. Liquid phase penetration of the sprays in diesel engine-like conditions has been studied via imaging technique in a novel continuous flow test chamber that allows an accurate control on a wide range of thermodynamic conditions (up to 1000 K and 15 MPa). This state of the art injector fitted with a 7-hole nozzle, allows a fully flexible control on the nozzle needle movement, enabling various fuel injection rate typologies. The temporal evolution of the seven sprays has been studied recording movies of the injection event in evaporative conditions via Mie scattering imaging technique and using a high speed camera. The results showed a strong influence of needle position on the stabilized liquid length while the effect of the injection pressure is negligible: the decrease of the needle lift causes a pressure drop in the needle seat and thus a reduction in the effective pressure upstream of the orifices (in the nozzle sac). According to known literature the stabilized liquid-length depends mainly on effective diameter, spray cone-angle and fuel/air properties and does not depend on fuel velocity at the orifice outlet. Therefore, due to small change in the spray cone-angle, higher injection pressures give slightly lower liquid length. However, partial needle lifts has an opposite effect: when needle is partially lifted a dramatic increase of the spray cone-angle and a consequent reduction of

Ion track annealing in quartz investigated by small angle X-ray scattering

Energy Technology Data Exchange (ETDEWEB)

Schauries, D.; Afra, B.; Rodriguez, M.D. [Department of Electronic Materials Engineering, Research School of Physics and Engineering, The Australian National University, Canberra, ACT 2601 (Australia); Trautmann, C. [GSI Helmholtz Centre for Heavy Ion Research, Planckstrasse 1, 64291 Darmstadt (Germany); Technische Universität Darmstadt, 64287 Darmstadt (Germany); Hawley, A. [Australian Synchrotron, 800 Blackburn Road, Clayton, VIC 3168 (Australia); Kluth, P. [Department of Electronic Materials Engineering, Research School of Physics and Engineering, The Australian National University, Canberra, ACT 2601 (Australia)

2015-12-15

We report on the reduction of cross-section and length of amorphous ion tracks embedded within crystalline quartz during thermal annealing. The ion tracks were created via Au ion irradiation with an energy of 2.2 GeV. The use of synchrotron-based small angle X-ray scattering (SAXS) allowed characterization of the latent tracks, without the need for chemical etching. Temperatures between 900 and 1000 °C were required to see a notable change in track size. The shrinkage in cross-section and length was found to be comparable for tracks aligned perpendicular and parallel to the c-axis.

Study of chemically unfolded β-casein by means of small-angle neutron scattering

International Nuclear Information System (INIS)

Aschi, Adel; Gharbi, Abdelhafidh; Daoud, Mohamed; Douillard, Roger; Calmettes, Patrick

2007-01-01

β-casein is a flexible amphiphilic milk protein which forms an unfolded conformation in presence of very high denaturant concentrations. The structure of β-casein formed at the bulk was studied by small-angle neutron scattering (SANS). The value of the second virial coefficient of the protein solutions indicates that the interactions between the polypeptide chain and solvent are repulsive. The protein conformation is similar to an excluded volume chain. The corresponding values of the contour length, L, the statistical length, b and the apparent radius of the chain cross-section, R c are given

The expression of the skeletal muscle force-length relationship in vivo: a simulation study.

Science.gov (United States)

Winter, Samantha L; Challis, John H

2010-02-21

The force-length relationship is one of the most important mechanical characteristics of skeletal muscle in humans and animals. For a physiologically realistic joint range of motion and therefore range of muscle fibre lengths only part of the force-length curve may be used in vivo, i.e. only a section of the force-length curve is expressed. A generalised model of a mono-articular muscle-tendon complex was used to examine the effect of various muscle architecture parameters on the expressed section of the force-length relationship for a 90 degrees joint range of motion. The parameters investigated were: the ratio of tendon resting length to muscle fibre optimum length (L(TR):L(F.OPT)) (varied from 0.5 to 11.5), the ratio of muscle fibre optimum length to average moment arm (L(F.OPT):r) (varied from 0.5 to 5), the normalised tendon strain at maximum isometric force (c) (varied from 0 to 0.08), the muscle fibre pennation angle (theta) (varied from 0 degrees to 45 degrees) and the joint angle at which the optimum muscle fibre length occurred (phi). The range of values chosen for each parameter was based on values reported in the literature for five human mono-articular muscles with different functional roles. The ratios L(TR):L(F.OPT) and L(F.OPT):r were important in determining the amount of variability in the expressed section of the force-length relationship. The modelled muscle operated over only one limb at intermediate values of these two ratios (L(TR):L(F.OPT)=5; L(F.OPT):r=3), whether this was the ascending or descending limb was determined by the precise values of the other parameters. It was concluded that inter-individual variability in the expressed section of the force-length relationship is possible, particularly for muscles with intermediate values of L(TR):L(F.OPT) and L(F.OPT):r such as the brachialis and vastus lateralis. Understanding the potential for inter-individual variability in the expressed section is important when using muscle models to

At least 10% shorter C–H bonds in cryogenic protein crystal structures than in current AMBER forcefields

Energy Technology Data Exchange (ETDEWEB)

Pang, Yuan-Ping, E-mail: pang@mayo.edu

2015-03-06

High resolution protein crystal structures resolved with X-ray diffraction data at cryogenic temperature are commonly used as experimental data to refine forcefields and evaluate protein folding simulations. However, it has been unclear hitherto whether the C–H bond lengths in cryogenic protein structures are significantly different from those defined in forcefields to affect protein folding simulations. This article reports the finding that the C–H bonds in high resolution cryogenic protein structures are 10–14% shorter than those defined in current AMBER forcefields, according to 3709 C–H bonds in the cryogenic protein structures with resolutions of 0.62–0.79 Å. Also, 20 all-atom, isothermal–isobaric, 0.5-μs molecular dynamics simulations showed that chignolin folded from a fully-extended backbone formation to the native β-hairpin conformation in the simulations using AMBER forcefield FF12SB at 300 K with an aggregated native state population including standard error of 10 ± 4%. However, the aggregated native state population with standard error reduced to 3 ± 2% in the same simulations except that C–H bonds were shortened by 10–14%. Furthermore, the aggregated native state populations with standard errors increased to 35 ± 3% and 26 ± 3% when using FF12MC, which is based on AMBER forcefield FF99, with and without the shortened C–H bonds, respectively. These results show that the 10–14% bond length differences can significantly affect protein folding simulations and suggest that re-parameterization of C–H bonds according to the cryogenic structures could improve the ability of a forcefield to fold proteins in molecular dynamics simulations. - Highlights: • Cryogenic crystal structures are commonly used in computational studies of proteins. • C–H bonds in the cryogenic structures are shorter than those defined in forcefields. • A survey of 3709 C–H bonds shows that the cryogenic bonds are 10–14% shorter. • The

Understanding Bonds - Denmark

DEFF Research Database (Denmark)

Rimmer, Nina Røhr

2016-01-01

Undervisningsmateriale. A bond is a debt security, similar to an ”I Owe You document” (IOU). When you purchase a bond, you are lending money to a government, municipality, corporation, federal agency or other entity known as the issuer. In return for the loan, the issuer promises to pay you...... a specified rate of interest during the life of the bond and to repay the face value of the bond (the principal) when it “matures,” or comes due. Among the types of bonds you can choose from are: Government securities, municipal bonds, corporate bonds, mortgage and asset-backed securities, federal agency...... securities and foreign government bonds....

Topology of charge density of flucytosine and related molecules and characteristics of their bond charge distributions.

Science.gov (United States)

Murgich, Juan; Franco, Héctor J; San-Blas, Gioconda

2006-08-24

The molecular charge distribution of flucytosine (4-amino-5-fluoro-2-pyrimidone), uracil, 5-fluorouracil, and thymine was studied by means of density functional theory calculations (DFT). The resulting distributions were analyzed by means of the atoms in molecules (AIM) theory. Bonds were characterized through vectors formed with the charge density value, its Laplacian, and the bond ellipticity calculated at the bond critical point (BCP). Within each set of C=O, C-H, and N-H bonds, these vectors showed little dispersion. C-C bonds formed three different subsets, one with a significant degree of double bonding, a second corresponding to single bonds with a finite ellipticity produced by hyperconjugation, and a third one formed by a pure single bond. In N-C bonds, a decrease in bond length (an increase in double bond character) was not reflected as an increase in their ellipticity, as in all C-C bonds studied. It was also found that substitution influenced the N-C, C-O, and C-C bond ellipticity much more than density and its Laplacian at the BCP. The Laplacian of charge density pointed to the existence of both bonding and nonbonding maxima in the valence shell charge concentration of N, O, and F, while only bonding ones were found for the C atoms. The nonbonding maxima related to the sites for electrophilic attack and H bonding in O and N, while sites of nucleophilic attack were suggested by the holes in the valence shell of the C atoms of the carbonyl groups.

Synthesis and structure of bismuth complexes [Ph3(n-PrP]2+[Bi2I8·2Me2S=O]2-, [Ph3(iso-Bu)P]2+[Bi2I8·2Me2S=O]2-, [Ph3(n-Bu)P]2+[Bi2I8·2Me2S=O]2- and [Ph3(n-Am)P]2+[Bi2I8·2Me2S=O]2-

International Nuclear Information System (INIS)

Sharutin, V.V.; Egorova, I.V.; Klepikov, N.N.; Boyarkina, E.A.; Sharutina, O.K.

2009-01-01

Reaction of equimolar amounts of bismuth(III) iodide with triphenylalkyl phosphonium iodide in dimethyl sulfoxide is studied, and effect of the structure of alkyl group of phosphonium salt on the structure of formed complexes is established. IR spectra were fixed, X-ray structural analysis was conducted. Basic crystallographic data and results of refinement structures, coordinates and temperature factors of atoms, basic bond lengths and bond angles are presented

Tensile Bond Strength of Self Adhesive Resin Cement After Various Surface Treatment of Enamel.

Science.gov (United States)

Sekhri, Sahil; Mittal, Sanjeev; Garg, Sandeep

2016-01-01

In self adhesive resin cements adhesion is achieved to dental surface without surface pre-treatment, and requires only single step application. This makes the luting procedure less technique-sensitive and decreases postoperative sensitivity. The purpose of this study was to evaluate bond strength of self adhesive resin after surface treatment of enamel for bonding base metal alloy. On the labial surface of 64 central incisor rectangular base metal block of dimension 6 mm length, 5mm width and 1 mm height was cemented with RelyX U200 and Maxcem Elite self adhesive cements with and without surface treatment of enamel. Surface treatment of enamel was application of etchant, one step bonding agent and both. Tensile bond strength of specimen was measured with universal testing machine at a cross head speed of 1mm/min. Least tensile bond strength (MPa) was in control group i.e. 1.33 (0.32) & 1.59 (0.299), Highest bond strength observed when enamel treated with both etchant and bonding agent i.e. 2.72 (0.43) & 2.97 (0.19) for Relyx U200 and Elite cement. When alone etchant and bonding agent were applied alone bond strength is 2.19 (0.18) & 2.24 (0.47) for Relyx U200, and 2.38 (0.27) 2.49 (0.16) for Max-cem elite. Mean bond strength was higher in case of Max-cem Elite as compared to RelyX U200 resin cement, although differences were non-significant (p > 0.05). Surface treatment of enamel increases the bond strength of self adhesive resin cement.

Longitudinal Changes of Angle Configuration in Primary Angle-Closure Suspects

Science.gov (United States)

Jiang, Yuzhen; Chang, Dolly S.; Zhu, Haogang; Khawaja, Anthony P.; Aung, Tin; Huang, Shengsong; Chen, Qianyun; Munoz, Beatriz; Grossi, Carlota M.

2015-01-01

Objective To determine longitudinal changes in angle configuration in the eyes of primary angle-closure suspects (PACS) treated by laser peripheral iridotomy (LPI) and in untreated fellow eyes. Design Longitudinal cohort study. Participants Primary angle-closure suspects aged 50 to 70 years were enrolled in a randomized, controlled clinical trial. Methods Each participant was treated by LPI in 1 randomly selected eye, with the fellow eye serving as a control. Angle width was assessed in a masked fashion using gonioscopy and anterior segment optical coherence tomography (AS-OCT) before and at 2 weeks, 6 months, and 18 months after LPI. Main Outcome Measures Angle width in degrees was calculated from Shaffer grades assessed under static gonioscopy. Angle configuration was also evaluated using angle opening distance (AOD250, AOD500, AOD750), trabecular-iris space area (TISA500, TISA750), and angle recess area (ARA) measured in AS-OCT images. Results No significant difference was found in baseline measures of angle configuration between treated and untreated eyes. At 2 weeks after LPI, the drainage angle on gonioscopy widened from a mean of 13.5° at baseline to a mean of 25.7° in treated eyes, which was also confirmed by significant increases in all AS-OCT angle width measures (Pgonioscopy (P = 0.18), AOD250 (P = 0.167) and ARA (P = 0.83). In untreated eyes, angle width consistently decreased across all follow-up visits after LPI, with a more rapid longitudinal decrease compared with treated eyes (P values for all variables ≤0.003). The annual rate of change in angle width was equivalent to 1.2°/year (95% confidence interval [CI], 0.8–1.6) in treated eyes and 1.6°/year (95% CI, 1.3–2.0) in untreated eyes (P<0.001). Conclusions Angle width of treated eyes increased markedly after LPI, remained stable for 6 months, and then decreased significantly by 18 months after LPI. Untreated eyes experienced a more consistent and rapid decrease in angle width over the

Predicting backbone Cα angles and dihedrals from protein sequences by stacked sparse auto-encoder deep neural network.

Science.gov (United States)

Lyons, James; Dehzangi, Abdollah; Heffernan, Rhys; Sharma, Alok; Paliwal, Kuldip; Sattar, Abdul; Zhou, Yaoqi; Yang, Yuedong

2014-10-30

Because a nearly constant distance between two neighbouring Cα atoms, local backbone structure of proteins can be represented accurately by the angle between C(αi-1)-C(αi)-C(αi+1) (θ) and a dihedral angle rotated about the C(αi)-C(αi+1) bond (τ). θ and τ angles, as the representative of structural properties of three to four amino-acid residues, offer a description of backbone conformations that is complementary to φ and ψ angles (single residue) and secondary structures (>3 residues). Here, we report the first machine-learning technique for sequence-based prediction of θ and τ angles. Predicted angles based on an independent test have a mean absolute error of 9° for θ and 34° for τ with a distribution on the θ-τ plane close to that of native values. The average root-mean-square distance of 10-residue fragment structures constructed from predicted θ and τ angles is only 1.9Å from their corresponding native structures. Predicted θ and τ angles are expected to be complementary to predicted ϕ and ψ angles and secondary structures for using in model validation and template-based as well as template-free structure prediction. The deep neural network learning technique is available as an on-line server called Structural Property prediction with Integrated DEep neuRal network (SPIDER) at http://sparks-lab.org. Copyright © 2014 Wiley Periodicals, Inc.

Synthesis, structural characterization, and DFT calculations of 3-buthyl-4-(3-methyl-3-mesitylcyclobut-1-yl)-1,3-thiazole-2(3H)-thione

Energy Technology Data Exchange (ETDEWEB)

Şen, B. [Dokuz Eylül University, Department of Physics, Faculty of Science (Turkey); Barim, E.; Kirilmis, C. [Adıyaman University, Department of Chemistry, Faculty of Art and Science (Turkey); Aygün, M., E-mail: muhittin.aygun@deu.edu.tr [Dokuz Eylül University, Department of Physics, Faculty of Science (Turkey)

2016-03-15

The title compound, C{sub 21}H{sub 29}NS{sub 2}, has been synthesized and its crystal structure has been determined from single crystal X-ray diffraction data. Crystals are monoclinic, a = 11.4923(8), b = 13.1842(7), c = 14.6583(8) Å, β = 109.983(6)°, sp. gr. P2{sub 1}/c, Z = 4. Mesityl and thiazole groups are in cis positions with respect to the cyclobutane ring. The cyclobutane ring is puckered, with a dihedral angle of 26.6(2)° between the two three-atom planes. The crystal structure involves one weak intermolecular C–H···S hydrogen-bond. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311G(d, p) basis set in ground state. Geometric parameters (bond lengths, bond angles and torsion angles) and vibrational assignments have been calculated theoretically and compared with the experimental data.

Crystal structure of 2,2′-({[2-(tritylsulfanylbenzyl]azanediyl}bis(ethane-2,1-diylbis(isoindoline-1,3-dione

Directory of Open Access Journals (Sweden)

Ulrich Flörke

2014-09-01

Full Text Available In the structure of the title compound, C46H37N3O4S, the planes of the two isoindoline units make a dihedral angle of 77.86 (3°. The dihedral angles between the benzyl plane and the isoindoline units are 79.56 (4 and 3.74 (9°. The geometry at the S atom shows a short [1.7748 (17 Å] S—Cbenzyl and a long [1.8820 (15 Å] S—Ctrityl bond and the C—S—C angle is 108.40 (7°. N—C bond lengths around the azane N atom are in the range 1.454 (2–1.463 (2 Å. he crystal packing exhibts two rather `non-classical' C—H...O hydrogen bonds that result in stacking of the molecules along the a as well as the b axis and give rise to columnar sub-structures.

Design considerations for a backlight with switchable viewing angles

Science.gov (United States)

Fujieda, Ichiro; Takagi, Yoshihiko; Rahadian, Fanny

2006-08-01

Small-sized liquid crystal displays are widely used for mobile applications such as cell phones. Electronic control of a viewing angle range is desired in order to maintain privacy for viewing in public as well as to provide wide viewing angles for solitary viewing. Conventionally, a polymer-dispersed liquid crystal (PDLC) panel is inserted between a backlight and a liquid crystal panel. The PDLC layer either transmits or scatters the light from the backlight, thus providing an electronic control of viewing angles. However, such a display system is obviously thick and expensive. Here, we propose to place an electronically-controlled, light-deflecting device between an LED and a light-guide of a backlight. For example, a liquid crystal lens is investigated for other applications and its focal length is controlled electronically. A liquid crystal phase grating either transmits or diffracts an incoming light depending on whether or not a periodic phase distribution is formed inside its liquid crystal layer. A bias applied to such a device will control the angular distribution of the light propagating inside a light-guide. Output couplers built in the light-guide extract the propagating light to outside. They can be V-shaped grooves, pyramids, or any other structures that can refract, reflect or diffract light. When any of such interactions occur, the output couplers translate the changes in the propagation angles into the angular distribution of the output light. Hence the viewing-angle characteristic can be switched. The designs of the output couplers and the LC devices are important for such a backlight system.

Local structure and disorder in crystalline Pb9Al8O21

International Nuclear Information System (INIS)

Hannon, Alex C.; Barney, Emma R.; Holland, Diane; Knight, Kevin S.

2008-01-01

Crystalline Pb 9 Al 8 O 21 is a model compound for the structure of non-linear optical glasses containing lone-pair ions, and its structure has been investigated by neutron powder diffraction and total scattering, and 27 Al magic angle spinning NMR. Rietveld analysis (space group Pa3-bar (No. 205), a=13.25221(4) A) shows that some of the Pb and O sites have partial occupancies, due to lead volatilisation during sample preparation, and the non-stoichiometric sample composition is Pb 9-δ Al 8 O 21-δ with δ=0.54. The NMR measurements show evidence for a correlation between the chemical shift and the variance of the bond angles at the aluminium sites. The neutron total correlation function shows that the true average Al-O bond length is 0.8% longer than the apparent bond length determined by Rietveld refinement. The thermal variation in bond length is much smaller than the thermal variation in longer interatomic distances determined by Rietveld refinement. The total correlation function is consistent with an interpretation in which AlO 3 groups with an Al-O bond length of 1.651 A occur as a result of the oxygen vacancies in the structure. The width of the tetrahedral Al-O peak in the correlation function for the crystal is very similar to that for lead aluminate glass, indicating that the extent of static disorder is very similar in the two phases. - Graphical abstract: Combined neutron powder diffraction and total scattering, and 27 Al NMR on crystalline Pb 9 Al 8 O 21 shows it to be a non-stoichiometric compound with vacancies due to PbO volatilisation. A detailed consideration of the thermal and static disorder is given, showing that glass and crystal phases have very similar disorder at short range

Bi-directional ultrasonic wave coupling to FBGs in continuously bonded optical fiber sensing.

Science.gov (United States)

Wee, Junghyun; Hackney, Drew; Bradford, Philip; Peters, Kara

2017-09-01

Fiber Bragg grating (FBG) sensors are typically spot-bonded onto the surface of a structure to detect ultrasonic waves in laboratory demonstrations. However, to protect the rest of the optical fiber from any environmental damage during real applications, bonding the entire length of fiber, called continuous bonding, is commonly done. In this paper, we investigate the impact of continuously bonding FBGs on the measured Lamb wave signal. In theory, the ultrasonic wave signal can bi-directionally transfer between the optical fiber and the plate at any adhered location, which could potentially produce output signal distortion for the continuous bonding case. Therefore, an experiment is performed to investigate the plate-to-fiber and fiber-to-plate signal transfer, from which the signal coupling coefficient of each case is theoretically estimated based on the experimental data. We demonstrate that the two coupling coefficients are comparable, with the plate-to-fiber case approximately 19% larger than the fiber-to-plate case. Finally, the signal waveform and arrival time of the output FBG responses are compared between the continuous and spot bonding cases. The results indicate that the resulting Lamb wave signal output is only that directly detected at the FBG location; however, a slight difference in signal waveform is observed between the two bonding configurations. This paper demonstrates the practicality of using continuously bonded FBGs for ultrasonic wave detection in structural health monitoring (SHM) applications.

GALAXI: Gallium anode low-angle x-ray instrument

Directory of Open Access Journals (Sweden)

Emmanuel Kentzinger

2016-03-01

Full Text Available The high brilliance laboratory small angle X-ray scattering instrument GALAXI, which is operated by JCNS, Forschungszentrum Jülich, permits the investigation of chemical correlations in bulk materials or of structures deposited on a surface at nanometre and mesoscopic length scales. The instrument is capable to perform GISAXS experiments in reflection at grazing incidence as well as SAXS experiments in transmission geometry. The X-ray flux on sample is comparable or higher than the one obtained at a comparable beamline at a second generation synchrotron radiation source.

Amalgam shear bond strength to dentin using different bonding agents.

Science.gov (United States)

Vargas, M A; Denehy, G E; Ratananakin, T

1994-01-01

This study evaluated the shear bond strength of amalgam to dentin using five different bonding agents: Amalgambond Plus, Optibond, Imperva Dual, All-Bond 2, and Clearfil Liner Bond. Flat dentin surfaces obtained by grinding the occlusal portion of 50 human third molars were used for this study. To contain the amalgam on the tooth surface, cylindrical plastic molds were placed on the dentin and secured with sticky wax. The bonding agents were then applied according to the manufacturers' instructions or light activated and Tytin amalgam was condensed into the plastic molds. The samples were thermocycled and shear bond strengths were determined using an Instron Universal Testing Machine. Analysis by one-way ANOVA indicated significant difference between the five groups (P < 0.05). The bond strength of amalgam to dentin was significantly higher with Amalgambond Plus using the High-Performance Additive than with the other four bonding agents.

Shear Bond Strengths and Morphological Evaluation of Filled and Unfilled Adhesive Interfaces to Enamel and Dentine

Science.gov (United States)

Mortazavi, Vajihesadat; Fathi, Mohammadhosein; Ataei, Ebrahim; Khodaeian, Niloufar; Askari, Navid

2012-01-01

In this laboratory study shear bond strengths of three filled and one unfilled adhesive systems to enamel and dentine were compared. Forty-eight extracted intact noncarious human mandibular molars were randomly assigned to two groups of 24 one for bonding to enamel and the other for bonding to dentine. Buccal and lingual surfaces of each tooth were randomly assigned for application of each one of filled (Prime & Bond NT (PBNT), Optibond Solo Plus (OBSP), and Clearfil SE Bond (CSEB)) and unfilled (Single Bond (SB)) adhesive systems (n = 12). A universal resin composite was placed into the translucent plastic cylinders (3 mm in diameter and 2 mm in length) and seated against the enamel and dentine surfaces and polymerized for 40 seconds. Shear bond strength was determined using a universal testing machine, and the results were statistically analyzed using two-way ANOVA, one-way ANOVA, t-test, and Tukey HSD post hoc test with a 5% level of significance.There were no statistically significant differences in bond strength between the adhesive systems in enamel, but CSEB and SB exhibited significantly higher and lower bond strength to dentine, respectively, than the other tested adhesive systems while there were no statistically significant differences between PBNT and OBSP. PMID:23209471

Shear Bond Strengths and Morphological Evaluation of Filled and Unfilled Adhesive Interfaces to Enamel and Dentine

Directory of Open Access Journals (Sweden)

Vajihesadat Mortazavi

2012-01-01

Full Text Available In this laboratory study shear bond strengths of three filled and one unfilled adhesive systems to enamel and dentine were compared. Forty-eight extracted intact noncarious human mandibular molars were randomly assigned to two groups of 24 one for bonding to enamel and the other for bonding to dentine. Buccal and lingual surfaces of each tooth were randomly assigned for application of each one of filled (Prime & Bond NT (PBNT, Optibond Solo Plus (OBSP, and Clearfil SE Bond (CSEB and unfilled (Single Bond (SB adhesive systems (n=12. A universal resin composite was placed into the translucent plastic cylinders (3 mm in diameter and 2 mm in length and seated against the enamel and dentine surfaces and polymerized for 40 seconds. Shear bond strength was determined using a universal testing machine, and the results were statistically analyzed using two-way ANOVA, one-way ANOVA, t-test, and Tukey HSD post hoc test with a 5% level of significance.There were no statistically significant differences in bond strength between the adhesive systems in enamel, but CSEB and SB exhibited significantly higher and lower bond strength to dentine, respectively, than the other tested adhesive systems while there were no statistically significant differences between PBNT and OBSP.

The paediatric Bohler's angle and crucial angle of Gissane: a case series

Directory of Open Access Journals (Sweden)

Crawford Haemish A

2011-01-01

Full Text Available Abstract Background Bohler's angle and the crucial angle of Gissane can be used to assess calcaneal fractures. While the normal adult values of these angles are widely known, the normal paediatric values have not yet been established. Our aim is to investigate Bohler's angle and the crucial angle of Gissane in a paediatric population and establish normal paediatric reference values. Method We measured Bohler's angle and the crucial angle of Gissane using normal plain ankle radiographs of 763 patients from birth to 14 years of age completed over a five year period from July 2003 to June 2008. Results In our paediatric study group, the mean Bohler's angle was 35.2 degrees and the mean crucial angle of Gissane was 111.3 degrees. In an adult comparison group, the mean Bohler's angle was 39.2 degrees and the mean crucial angle of Gissane was 113.8 degrees. The differences in Bohler's angle and the crucial angle of Gissane between these two groups were statistically significant. Conclusion We have presented the normal values of Bohler's angle and the crucial angle of Gissane in a paediatric population. These values may provide a useful comparison to assist with the management of the paediatric calcaneal fracture.

High-precision angle sensor based on a Köster’s prism with absolute zero-point

Science.gov (United States)

Ullmann, V.; Oertel, E.; Manske, E.

2018-06-01

In this publication, a novel approach will be presented to use a compact white-light interferometer based on a Köster’s prism for angle measurements. Experiments show that the resolution of this angle interferometer is in the range of a commercial digital autocollimator, with a focal length of f  =  300 mm, but with clearly reduced signal noise and without overshoot artifacts in the signal caused by digital filters. The angle detection of the reference mirror in the Köster’s interferometer is based on analysing the rotation angle of the fringe pattern, which is projected on a CMOS-matrix. The fringe pattern is generated by two displaced spherical wave fronts coming from one fiber-coupled white-light source and getting divided into a reference and a measurement beam by the Köster’s prism. The displacement correlates with the reference angle mirror in one linear direction and with the angle aberrations of the prism in the other orthogonal direction on the CMOS sensor. We will present the experimental and optical setup, the method and algorithms for the image-to-angle processing as well as the experimental results obtained in calibration and long-term measurements.

Creation of the {pi} angle standard for the flat angle measurements

Energy Technology Data Exchange (ETDEWEB)

Giniotis, V; Rybokas, M, E-mail: gi@ap.vtu.l, E-mail: MRybokas@gama.l [Department of Information Technologies, Vilnius Gediminas Technical University, Sauletekio al. 11, 10223 Vilnius-40 (Lithuania)

2010-07-01

Angle measurements are based mainly on multiangle prisms - polygons with autocollimators, rotary encoders for high accuracy and circular scales as the standards of the flat angle. Traceability of angle measurements is based on the standard of the plane angle - prism (polygon) calibrated at an appropriate accuracy. Some metrological institutions have established their special test benches (comparators) equipped with circular scales or rotary encoders of high accuracy and polygons with autocollimators for angle calibration purposes. Nevertheless, the standard (etalon) of plane angle - polygon has many restrictions for the transfer of angle unit - radian (rad) and other units of angle. It depends on the number of angles formed by the flat sides of the polygon that is restricted by technological and metrological difficulties related to the production and accuracy determination of the polygon. A possibility to create the standard of the angle equal to {pi} rad or half the circle or the full angle is proposed. It can be created by the circular scale with the rotation axis of very high accuracy and two precision reading instruments, usually, photoelectric microscopes (PM), placed on the opposite sides of the circular scale using the special alignment steps. A great variety of angle units and values can be measured and its traceability ensured by applying the third PM on the scale. Calibration of the circular scale itself and other scale or rotary encoder as well is possible using the proposed method with an implementation of {pi} rad as the primary standard angle. The method proposed enables to assure a traceability of angle measurements at every laboratory having appropriate environment and reading instruments of appropriate accuracy together with a rotary table with the rotation axis of high accuracy - rotation trajectory (runout) being in the range of 0.05 {mu}m. Short information about the multipurpose angle measurement test bench developed is presented.

Small angle scattering of X radiation and slow neutrons in structural analyses of amorphous solids

International Nuclear Information System (INIS)

Kostorz, G.

1980-01-01

Small angle scattering of x radiation and slow neutrons allows to detect inhomogeneities of the dimension of ten to some thousands of Angstroem by the difference in the scattering length density. The progress made during recent years in the development of apparatusses has created the possibility of solving very complicated problems. A first outline shows that in separation processes as well as in investigating extended defects the method of small angle scattering may provide valuable contributions to the analysis of the non-crystalline state

A correlative study of aortic valve rotation angle and thoracic aortic sizes using ECG gated CT angiography

Energy Technology Data Exchange (ETDEWEB)

Saremi, Farhood, E-mail: fsaremi@usc.edu; Cen, Steven; Tayari, Nazila; Alizadeh, Houman; Emami, Amir; Lin, Leah; Fleischman, Fernando

2017-04-15

Objective: Various degrees of aortic valve rotation may be seen in individuals with no history of congenital cardiovascular malformations, but its association with aortic sizes has not been studied. Methods: Gated computed tomographic (CT angiograms in 217 patients were studied (66.7 ± 15; 22–97 years old)). Aortic diameters were determined at 5 anatomic locations. The length of the aorta from sinus to left subclavian artery was measured. The angle of valve rotation was recorded by measuring the angle between a line connecting the midpoint of the non-coronary sinus to the anterior commissure and another line along the interatrial septum. Rotation angles were correlated with aortic measurements. Patients were separated into two groups based on aortic sizes and into three groups based on age. The threshold for aortic dilatation was set at maximum ascending aorta diameter ≥40 mm (≥21 mm body surface area [BSA] indexed). Results: No significant difference in rotation angles was seen between the three age groups or between genders. Rotation angles were significantly correlated with maximal, average, and BSA adjustment of the aortic root and ascending aortic measurements. The aortic root angles were significantly different between the dilated versus nondilated aortas. There was no significant association between the rotation angles and age, length of ascending aorta, or diameters of descending aorta. Multivariate adaptive regression splines showed 25° of aortic root rotation as the diagnostic cut off for ascending aorta dilation. Above the 25° rotation, every 10° of increasing rotation was associated with a 3.78 ± 0.87 mm increase in aortic diameter (p < 0.01) and a 1.73 ± 0.25 times increased risk for having a dilated aorta (p < 0.01). Conclusion: Rotation angles of the aortic valve may be an independent non-invasive imaging marker for dilatation of the ascending aorta. Patients with increased rotation angle of the aortic valve may have higher risk for

UV Resonance Raman Elucidation of the Terminal and Internal Peptide Bond Conformations of Crystalline and Solution Oligoglycines.

Science.gov (United States)

Bykov, Sergei V; Asher, Sanford A

2010-11-30

Spectroscopic investigations of macromolecules generally attempt to interpret the measured spectra in terms of the summed contributions of the different molecular fragments. This is the basis of the local mode approximation in vibrational spectroscopy. In the case of resonance Raman spectroscopy independent contributions of molecular fragments require both a local mode-like behavior and the uncoupled electronic transitions. Here we show that the deep UV resonance Raman spectra of aqueous solution phase oligoglycines show independent peptide bond molecular fragment contributions indicating that peptide bonds electronic transitions and vibrational modes are uncoupled. We utilize this result to separately determine the conformational distributions of the internal and penultimate peptide bonds of oligoglycines. Our data indicate that in aqueous solution the oligoglycine terminal residues populate conformations similar to those found in crystals (3(1)-helices and β-strands), but with a broader distribution, while the internal peptide bond conformations are centered around the 3(1)-helix Ramachandran angles.

Spatial resolution properties in 3D fast spin-echo using variable refocusing flip angles

International Nuclear Information System (INIS)

Ozaki, Masanori; Mizukami, Shinya; Hata, Hirofumi; Sato, Mayumi; Komi, Syotaro; Miyati, Tosiaki; Nozaki, Atsushi

2011-01-01

A new 3-dimensional fast spin-echo (3D FSE) method that uses a variable refocusing flip angle technique has recently been applied to imaging. The imaging pulse sequence can inhibit T 2 decay by varying the refocusing flip angle. Use of a long echo train length allows acquisition of 3D T 2 -weighted images with less blurring in a short scan time. The smaller refocusing flip angle in the new 3D FSE method than in the conventional method can reduce the specific absorption rate. However, T 2 decay differs between the new and conventional 3D FSE methods, so the resolution properties of the 2 methods may differ. We investigated the resolution properties of the new 3D FSE method using a variable refocusing flip angle technique. Varying the refocusing flip angle resulted in different resolution properties for the new 3D FSE method compared to the conventional method, a difference particularly noticeable when the imaging parameters were set for obtaining proton density weighted images. (author)

Convertible bond valuation focusing on Chinese convertible bond market

OpenAIRE

Yang, Ke

2010-01-01

This paper mainly discusses the methods of valuation of convertible bonds in Chinese market. Different from common convertible bonds in European market, considering the complicate features of Chinese convertible bond, this paper represents specific pricing approaches for pricing convertible bonds with different provisions along with the increment of complexity of these provisions. More specifically, this paper represents the decomposing method and binomial tree method for pricing both of Non-...

Tuning the electronic properties by width and length modifications of narrow-diameter carbon nanotubes for nanomedicine

KAUST Repository

Poater, Albert; Saliner, Ana Gallegos; Cavallo, Luigi; Poch, Manel P.; Solà , Miquel; Worth, Andrew P.

2012-01-01

The distinctive characteristics of nanoparticles, resulting from properties that arise at the nano-scale, underlie their potential applications in the biomedical sector. However, the very same characteristics also result in widespread concerns about the potentially toxic effects of nanoparticles. Given the large number of nanoparticles that are being developed for possible biomedical use, there is a need to develop rapid screening methods based on in silico methods. This study illustrates the application of conceptual Density Functional Theory (DFT) to some carbon nanotubes (CNTs) optimized by means of static DFT calculations. The computational efforts are focused on the geometry of a family of packed narrow-diameter carbon nanotubes (CNTs) formed by units from four to twelve carbons evaluating the strength of the C-C bonds by means of Mayer Bond Orders (MBO). Thus, width and length are geometrical features that might be used to tune the electronic properties of the CNTs. At infinite length, partial semi-conductor characteristics are expected. © 2012 Bentham Science Publishers.

Tuning the electronic properties by width and length modifications of narrow-diameter carbon nanotubes for nanomedicine

KAUST Repository

Poater, Albert

2012-10-01

The distinctive characteristics of nanoparticles, resulting from properties that arise at the nano-scale, underlie their potential applications in the biomedical sector. However, the very same characteristics also result in widespread concerns about the potentially toxic effects of nanoparticles. Given the large number of nanoparticles that are being developed for possible biomedical use, there is a need to develop rapid screening methods based on in silico methods. This study illustrates the application of conceptual Density Functional Theory (DFT) to some carbon nanotubes (CNTs) optimized by means of static DFT calculations. The computational efforts are focused on the geometry of a family of packed narrow-diameter carbon nanotubes (CNTs) formed by units from four to twelve carbons evaluating the strength of the C-C bonds by means of Mayer Bond Orders (MBO). Thus, width and length are geometrical features that might be used to tune the electronic properties of the CNTs. At infinite length, partial semi-conductor characteristics are expected. © 2012 Bentham Science Publishers.

Chemical bonding in Tl cuprates studied by x-ray photoemission

International Nuclear Information System (INIS)

Vasquez, R.P.; Siegal, M.P.; Overmyer, D.L.; Ren, Z.F.; Lao, J.Y.; Wang, J.H.

1999-01-01

Epitaxial thin films of the Tl cuprate superconductors Tl 2 Ba 2 CaCu 2 O 8 , Tl 2 Ba 2 Ca 2 Cu 3 O 10 , and Tl 0.78 Bi 0.22 Ba 0.4 Sr 1.6 Ca 2 Cu 3 O 9-δ are studied with x-ray photoemission spectroscopy. These data, together with previous measurements in this lab of Tl 2 Ba 2 CuO 6+δ and TlBa 2 CaCu 2 O 7-δ , comprise a comprehensive data set for a comparative study of Tl cuprates with a range of chemical and electronic properties. In the Cu 2p spectra, a larger energy separation between the satellite and main peaks (E s -E m ) and a lower intensity ratio (I s /I m ) are found to correlate with higher values of T c . Analysis of these spectra within a simple configuration interaction model suggests that higher values of T c are related to low values of the O 2p→Cu 3d charge transfer energy. In the O 1s region, a smaller bond length between Ba and Cu-O planar oxygen is found to correlate with a lower binding energy for the signal associated with Cu-O bonding, most likely resulting from the increased polarization screening by Ba 2+ ions. For samples near optimum doping, maximum T c is observed to occur when the Tl 4f 7/2 binding energy is near 117.9 eV, which is near the middle of the range of values observed for Tl cuprates. Higher Tl 4f 7/2 binding energies, corresponding to formal oxidation states nearer Tl 1+ , are also found to correlate with longer bond lengths between Ba and Tl-O planar oxygen, and with higher binding energies of the O 1s signal associated with Tl-O bonding. copyright 1999 The American Physical Society

Glaucoma, Open-Angle

Science.gov (United States)

... Home » Statistics and Data » Glaucoma, Open-angle Listen Glaucoma, Open-angle Open-angle Glaucoma Defined In open-angle glaucoma, the fluid passes ... 2010 2010 U.S. Age-Specific Prevalence Rates for Glaucoma by Age and Race/Ethnicity The prevalence of ...

Copper wire bonding

CERN Document Server

Chauhan, Preeti S; Zhong, ZhaoWei; Pecht, Michael G

2014-01-01

This critical volume provides an in-depth presentation of copper wire bonding technologies, processes and equipment, along with the economic benefits and risks.  Due to the increasing cost of materials used to make electronic components, the electronics industry has been rapidly moving from high cost gold to significantly lower cost copper as a wire bonding material.  However, copper wire bonding has several process and reliability concerns due to its material properties.  Copper Wire Bonding book lays out the challenges involved in replacing gold with copper as a wire bond material, and includes the bonding process changes—bond force, electric flame off, current and ultrasonic energy optimization, and bonding tools and equipment changes for first and second bond formation.  In addition, the bond–pad metallurgies and the use of bare and palladium-coated copper wires on aluminum are presented, and gold, nickel and palladium surface finishes are discussed.  The book also discusses best practices and re...

Tritellurides of comples cations: Synthesis and crystal structure of (Ba(en)/sub 3/)Te/sub 3/ and (Ba(en)/sub 4,5/)Te/sub 3/

Energy Technology Data Exchange (ETDEWEB)

Zagler, R; Eisenmann, B; Schaefer, H

1987-02-01

The two title compounds have been prepared by reaction of appropriate mixtures of the elements in ethylenediamine. The structures have been determined on the basis of single crystal data. (Ba(en)/sub 3/Te/sub 3/ crystallizes in the monoclinic system, space group P2/sub 1/c with a = 918.0(4), b = 1203.7(6), c = 1639,9(6) pm, ..beta.. = 93.4(1)/sup 0/. In the structure there are bent tritelluride anions Te/sub 3//sup 2 -/ (bond lengths 273,9-278,5 pm, bond angle (105.7/sup 0/). The Ba/sup 2 +/ cations are six coordinate by the bidentate ligand ethylenediamine. (Ba(en)/sub 4,5/)Te/sub 3/ crystallizes in the monoclinic system, space group Cc with a = 1752.8(6), b = 938.9(4), c = 3041.7(8) pm, ..beta.. = 91.3(1)/sup 0/. In this structure the bond lengths in the TE/sub 3//sup 2 -/ anions are shorter (272.1-273.1 pm, bond angles 110.9-112.2/sup 0/). The cations are coordinated by four bidentate ligands, and are connected into pairs by a further ethylenediamine molecule. The resulting dinuclear (Ba(en)/sub 4/)en(Ba(en)/sub 4/)/sup 4 +/ units have the Ba/sup 2 +/ cations in CN 9.

Microshear bond strength of preheated silorane- and methacrylate-based composite resins to dentin.

Science.gov (United States)

Demirbuga, Sezer; Ucar, Faruk Izzet; Cayabatmaz, Muhammed; Zorba, Yahya Orcun; Cantekin, Kenan; Topçuoğlu, Hüseyin Sinan; Kilinc, Halil Ibrahim

2016-01-01

The aim of this study was to investigate the effect of preheating on microshear bond strength (MSBS) of silorane and methacrylate-based composite resins to human dentin. The teeth were randomly divided into three main groups: (1) composite resins were heated upto 68 °C; (2) cooled to 4 °C; and (3) control [room temperature (RT)]. Each group was then randomly subdivided into four subgroups according to adhesive system used [Solobond M (Voco), All Bond SE (Bisco), Clearfil SE Bond (CSE) (Kuraray), Silorane adhesive system (SAS) (3M ESPE)]. Resin composite cylinders were formed (0.9 mm diameter × 0.7 mm length) and MSBS of each specimen was tested. The preheated groups exhibited the highest MSBS (p composite resins may be an alternative way to increase the MSBS of composites on dentin. © Wiley Periodicals, Inc.

Short-range structure of barium tellurite glasses and its correlation with stress-optic response

Science.gov (United States)

Kaur, Amarjot; Khanna, Atul; Fábián, Margit

2018-06-01

The atomic parameters of metal ion-oxygen speciation such as bond-lengths and nearest neighbor distances for Ba-O, Te-O and O-O pairs, co-ordination numbers and bond angle distributions for O-Ba-O, O-Te-O and O-O-O linkages are determined by neutron diffraction and Reverse Monte Carlo simulations on the series of xBaO-(100-x)TeO2 glasses containing 10, 15 and 20 mol% BaO. The glass network depolymerizes and the average Te-O co-ordination number decreases from 3.60 ± 0.02 to 3.48 ± 0.02 with increase in BaO concentration. Te-O bond lengths are in the range: 1.97 ± 0.01–1.92 ± 0.01 Å. Ba2+ is mostly in octahedral coordination and the Ba-O bond lengths are in the range: 2.73 ± 0.01 to 2.76 ± 0.03 Å. Te-O co-ordination number is also determined by Raman spectroscopy and it shows good agreement with the neutron data. The short-range structural properties i.e. metal ion coordination number (Nc) and bond lengths (d) were correlated with the stress-optic response. The bonding characteristic, Br values were determined from the structural data of xBaO-(100-x)TeO2 glasses and were used to predict the stress-induced birefringence properties.