Minimum Bond Research Articles

Effect of Different Endodontic Sealers on the Push-out Bond Strength of Fiber Posts.

Introduction:The aim of this in vitro study was to evaluate the effect of MTA-based sealer (MTA Fillapex), eugenol-based sealer (Dorifill) and an epoxy resin sealer (AH Plus) on the bond strength of fiber posts cemented with a self-etch adhesive. Materials and Methods:The root canals of 72 maxillary incisors were prepared using the step-back technique after removing/cutting off the crowns. The samples were randomly divided to 4 groups (n=18). In group 1 (the controls) gutta-percha was used without sealer. In groups 2, 3 and 4, the canals were filled with gutta-percha using AH Plus, Dorifill and MTA Fillapex sealers, respectively, by cold lateral compaction technique. After post space preparation, the fiber posts were cemented in the root canals using self-etch adhesive. Then 1-mm-thick disks were prepared from the coronal thirds of all the root canals and subjected to a push-out test. Data were analyzed using the one-way ANOVA and post hoc Tukey’s tests. Results:The maximum (4.45±0.09 MPa) and minimum (1.02±0.03 MPa) bond strength values were recorded in the control and Dorifill groups, respectively. The mean push-out bond strength values were similar for MTA Fillapex and AH Plus sealers (P>0.05). However these values were significantly higher than that of the Dorifill sealer (P<0.05). Conclusion:Sealer type affected the bond strength of the fiber posts and MTA Fillapex decreased the dislodgment resistant of the fiber post.

Effect of Calcium Hydroxide on the Push-out Bond Strength of Endodontic Biomaterials in Simulated Furcation Perforations.

Introduction:The aim of this in vitro study was to evaluate the effect of calcium hydroxide (CH) on push-out bond strength of white mineral trioxide aggregate (WMTA) and calcium-enriched mixture (CEM) cement in simulated furcation perforations. Methods and Materials:Furcation perforations, measuring 1.3 mm in diameter and 2 mm in height, were created in 80 human mandibular first molars. The teeth were then divided into 4 groups (n=20). In groups 1 and 3 CH was placed in the perforation for one week, before placement of WMTA and CEM. In groups 2 and 4 perforations were repaired without placement of CH. In groups 1 and 2 the perforation sites were repaired with WMTA and CEM cement was used in groups 3 and 4. After 7 days, the push-out test was carried out using a universal testing machine. Data were analyzed with two-way ANOVA. The level of significance was set at 0.05. Results:The maximum and minimum bond strength values were recorded in the WMTA/CH (13.08±1.8 MPa) and CEM cement groups (8.03±0.98 MPa), respectively. There were significant differences in resistance to dislodgement between the WMTA/CH and other groups (P<0.05). Conclusion:Placement of CH before placement of WMTA in furcation perforation improves the push-out bond strength of this material.

Influence of a bonding agent on the bond strength between a dental Co-Cr alloy and nine different veneering porcelains.

Adequate bonding between dental veneering porcelains and non-precious metal alloys is a main factor for the long-term functionality of porcelain fused to metal restorations. Although a huge number of veneering porcelains are on the market, only few studies have reported about the role of bonding agents for the bond strength at their respective interface to cobalt-chromium (Co-Cr). The aim of this study was to compare the influence of a metal-ceramic bonding agent for Co-Cr alloys on the bond strength of metal-ceramic systems. The bond strength test was done according to ISO 9693 with additional detection of the first acoustic crack initiated signal while testing. The bonding agent had only minor effects on the bond strength of the different Co-Cr/ceramic systems. Only three of the nine studied systems showed statistically significant differences (p<0.05) upon applying the bonding agent. Scanning electron microscopy (SEM) showed cracks predominantly caused by adhesive failure. Based on this study, Co-Cr alloys veneered with porcelains with and without a bonding agent exceeded the minimum bond strength of 25 MPa required according to ISO 9693. However, if bond strength values based on acoustic signals were calculated, values below the threshold of 25 MPa could be observed. Such findings are important for failures caused by the occurrence of early cracks.

Inflatable rock bolt bond strength versus rock mass rating (RMR): A comparative analysis of pull-out testing data from underground mines in Nevada

The purpose of this paper is to establish confidence in anticipated minimum bond strength for inflatable rock bolts by comparing the bond strength to variable geotechnical conditions using the rock mass rating (RMR) system. To investigate a correlation between these parameters, the minimum bond strength of pull-out tested inflatable rock bolts was compared to the RMR of the rock in which these bolts were placed. Bond strength vs. RMR plots indicate that expected minimum bond strength is positively correlated with RMR; however, the correlation is not strong. Cumulative percent graphs indicate that 97% of pull-out tests result in a minimum bond strength of 3.3 and 1.7ton/m in RMR⩾45 and <45, respectively. Although lower bond strengths are more commonly encountered in low RMR ground, high bond strengths are possible as well, yielding higher variability in bond strengths in low RMR ground. Bond strength of friction bolts relies on contact between the rock bolt and drill hole. Experience in Nevada indicates that RMR is known to affect both the quality and consistency of drill holes which likely affects bond strength. Drilling and bolting in low RMR ground is more sensitive to drilling and bolting practices, and strategies for maximizing bond strength in these conditions are discussed.

Influence of Monomer Mixing Ratio on Membrane Nanostructure in Interfacial Polycondensation: Application of Hybrid MC/MD Reaction Method with Minimum Bond Convention.

FT-30, a typical aromatic polyamide membrane, is formed by interfacial polycondensation (IP) reaction between m-phenylenediamine (MPD) and benzene 1,3,5-tricarboxylic acid chloride (TMC) monomers. To investigate its microscopic characteristics, we performed an atomistic molecular simulation using the hybrid MC/MD reaction method modified to allow intercellular chemical bonds stretching over the periodic boundaries. Starting with appropriate monomer model systems, we succeeded in making membrane models by simulating a succession of condensation reactions. Through an analysis comparing our calculation results for the degrees of polymer cross-linking (DPC) and the composition ratios to the experimental results, we clarified the MPD/TMC mixing ratios in the near-surface active (NSA) and interior active (IA) regions associated with the reaction mechanism of IP. Further, we executed water diffusion simulations using the membrane model of the IA region and showed the calculated values of the total mass density of the hydrated membrane and the partition coefficient K to be in good agreement with the experimental ones. In conclusion, the present computationally modeled polyamide membrane has sufficient fidelity to the actual membrane and should be considered a stable spatial structure in the local equilibrium state under a nonequilibrium stationary state of permeation.

Structural origin of the anisotropic and isotropic thermal expansion of K2NiF4-Type LaSrAlO4 and Sr2TiO4.

K2NiF4-type LaSrAlO4 and Sr2TiO4 exhibit anisotropic and isotropic thermal expansion, respectively; however, their structural origin is unknown. To address this unresolved issue, the crystal structure and thermal expansion of LaSrAlO4 and Sr2TiO4 have been investigated through high-temperature neutron and synchrotron X-ray powder diffraction experiments and ab initio electronic calculations. The thermal expansion coefficient (TEC) along the c-axis (αc) being higher than that along the a-axis (αa) of LaSrAlO4 [αc = 1.882(4)αa] is mainly ascribed to the TEC of the interatomic distance between Al and apical oxygen O2 α(Al-O2) being higher than that between Al and equatorial oxygen O1 α(Al-O1) [α(Al-O2) = 2.41(18)α(Al-O1)]. The higher α(Al-O2) is attributed to the Al-O2 bond being longer and weaker than the Al-O1 bond. Thus, the minimum electron density and bond valence of the Al-O2 bond are lower than those of the Al-O1 bond. For Sr2TiO4, the Ti-O2 interatomic distance, d(Ti-O2), is equal to that of Ti-O1, d(Ti-O1) [d(Ti-O2) = 1.0194(15)d(Ti-O1)], relative to LaSrAlO4 [d(Al-O2) = 1.0932(9)d(Al-O1)]. Therefore, the bond valence and minimum electron density of the Ti-O2 bond are nearly equal to those of the Ti-O1 bond, leading to isotropic thermal expansion of Sr2TiO4 than LaSrAlO4. These results indicate that the anisotropic thermal expansion of K2NiF4-type oxides, A2BO4, is strongly influenced by the anisotropy of B-O chemical bonds. The present study suggests that due to the higher ratio of interatomic distance d(B-O2)/d(B-O1) of A2(2.5+)B(3+)O4 compared with A2(2+)B(4+)O4, A2(2.5+)B(3+)O4 compounds have higher α(B-O2), and A2(2+)B(4+)O4 materials exhibit smaller α(B-O2), leading to the anisotropic thermal expansion of A2(2.5+)B(3+)O4 and isotropic thermal expansion of A2(2+)B(4+)O4. The "true" thermal expansion without the chemical expansion of A2BO4 is higher than that of ABO3 with a similar composition.

The effect of changing the components of an ionic liquid upon the solubility of lignin

Changing the cation of an ionic liquid was shown to have a significant effect on lignin solubility, with interaction of aromatic cations with the solute being significant. The effect of the anion on lignin solubility was negligible, above a minimum hydrogen bond basicity.

Investigation of Novel Chemical Inhibitors of Human Lysosomal Acid Lipase: Virtual Screening and Molecular Docking Studies

In the current study, identification of new potent small inhibitors of human lysosomal acid lipase using structure-based methods has been reported. Virtual Screening (VS), compounds from literature and molecular docking studies were employed to find the suitable inhibitors against lysosomal acid lipase (LAL). Specifically for this study a homology model of LipA enzyme was generated based on the structure of dog gastric lipase. As a result of structurebased virtual screening 28 inhibitors were identified from ZINC database. Rest of the inhibitors were selected from literature. Among the studied 65 inhibitors, compound having zinc ID ZINC15707335 exhibiting minimum binding affinity and hydrogen bond and hydrophobic interactions with specific amino acid residues was selected as lead compound.

Influence of the relative rib area on bond behaviour

Steel-to-concrete bond is a basic aspect of the behaviour of reinforced concrete structures both at serviceability and ultimate states. When bond rules were originally developed, experimental results were mainly obtained on normal-strength concrete and a minimum relative rib area (bond index) was required by building codes to ensure good bond properties. The arrival into the market of high-performance concrete and newer structural needs may require different bond indexes. In the present paper, the experimental results of pull-out tests on short anchorages are presented. Several pull-out tests on ribbed bars, embedded in cubes of normal- and high-strength concrete with a concrete cover of 4·5 times the bar diameter, were carried out in order to better understand the influence of the relative rib area and bar diameter on the local bond behaviour, as well as on the splitting crack width generated by the wedging action of ribs. A total of 96 tests were performed on machined bars of three different diameters (12, 16 and 20 mm) with a bond index ranging from 0·040 to 0·105. The results of 55 pull-out tests on commercial hot-rolled ribbed bars of four different diameters (12, 20, 40 and 50 mm) are also presented to confirm that the bond response also depends on bar diameter (size effect). Experimental results provide information concerning the influence of the relative rib area on bond strength and on the bursting force due to the rib's wedge action. As the minimum measured bond strength of rebars was always markedly greater than the minimum bond strength required by building codes even when low bond indexes were adopted, the test results point out the possibility of reducing the minimum value of the relative rib area required by Eurocode 2 without limiting the safety coefficient of bond. The reduction also allows a higher structural ductility that can be achieved due to a greater strain penetration of the rebars from concrete cracks.

An experimental, numerical and analytical study of hybrid RC-encased steel joist beams subjected to shear

The use of Reinforced Concrete encased Steel Joist (RC-SJ) beams, consisting of a steel joist partially or totally embedded in the concrete, represents in some cases an effective alternative to more traditional structural systems. While a lot of effort has been devoted to understanding flexural behaviour of such structures, up to now shear strength is an open issue.In this work, an experimental and numerical study on shear response of RC-SJ beams based on a preliminary test campaign is presented. Nine specimens were tested until collapse, which occurred due to shear failure. Numerical models obtained through the use of ABAQUS code were created, and different steel–concrete interfaces were used for the bottom steel plate.Based on the main outcomes of the experimental and numerical study, a novel analytical model is presented, and it allows for the estimation of shear strength in such structural elements. Application of the model to the beams tested shows a good agreement with real collapse values when a minimum bond between base and concrete is provided. A parametric study has been carried out, and it has allowed for the analytical model to be validated.

Alloys based on Cr–Cr2Ta containing Si

Dual phase alloys containing Cr-Laves phases have been considered as potential candidates for high temperature service. In this paper, the effect of Si additions on site occupancies in Cr–Cr2Ta alloys has been studied. Calculations using density functional theory predict that Si substitutes for the Cr atoms rather than Ta within the structure and that Si and Cr are relatively free to occupy 2a and 6h sites interchangeably. However, slight non-uniformity in the 6h Si–Cr minimum charge density and bond length leads to Si favouring 2a occupation within C14 (Cr2−xSix)Ta. These predictions were supported by studies using high-resolution synchrotron X-ray powder diffraction. The effect of quaternary additions on the microstructures and elevated temperature oxidation characteristics of Cr–Ta–Si–X alloys, where X = Ag, Ti, Hf, Mo, Al and Re have also been investigated. The microstructure of the alloys comprised primarily of a eutectic mixture of a Cr-rich solid solution and Cr2Ta-based Laves phase along with primary dendrites of C14 Cr2Ta. Upon isothermal exposure of the alloys for 100 h at 1000 °C, the Re-containing alloy was found to possess the best oxidation resistance, followed by the Hf-containing alloy. The alloys exhibited a significantly superior oxidation resistance at 800 °C owing to the formation of an adherent chromia layer. The oxidation behaviour of the alloys could be described using a combination of linear and parabolic growth laws.

Microtensile test in dental research. controversial aspects in statistical analysis (experimental unit and premature failures)

Aims: The aim of this study was to present the controversial aspects in performing inferential statistical analysis with regard to selection of the experimental unit and procedures adopted in the case of pre-test failures.Material and Method: Eighty-seven dissertations and theses in the field of dentistry were evaluated, in which microtensile testing available at three public Universities in the State of São Paulo were performed, namely: School of Dentistry, USP; School of Dentistry, Unesp (Araraquara and São José dos Campos) and the Piracicaba School of Dentistry (Unicamp).Results: As regards the experimental unit, 34 (39.08%) theses and/or dissertations used the “stick” and 53 (60.91%) the “tooth/block” type. With regard to pre-test failures, 9 (10.34%) theses and/or dissertations attributed the value “0”, 6 (6.89%) disregarded the sticks, 2 (2.29%) attributed the minimum value of 2 MPa, 1 (1,14%) the minimum value of 4 MPa, 1 (1.14%) attributed half the minimum value of the group and 68 (78.16%) did not mention the occurrence of pre-test failures.Conclusion: As regards the experimental unit, at present the experimental unit is considered the tooth (or ceramic bloc) and not the stick. With regard to pre-test failures, the following are considered: Attribution of a minimum bond strength value under the experimental condition or in the group considered; expressing the number and percentage of cases of failures under each experimental condition; which failures were included in the statistical analysis and making a comparison between the analysis with exclusion of the sticks and analysis without inclusion of the sticks.

Effect of Epigallocatechin Gallate on shear bond strength of composite resin to bleached enamel: anin vitrostudy

ObjectivesThe aim of this study was to determine the effect of epigallocatechin gallate (EGCG) on the shear bond strength of composite resin to bleached enamel.Materials and MethodsNinety enamel surfaces of maxillary incisors were randomly divided into 9 groups as follows: G1: control (no bleaching); G2: bleaching; G3: bleaching and storage for seven days; G4 - 6: bleaching and application of 600, 800 and 1,000 µmol of EGCG-containing solution for 10 minutes, respectively; G7 - 9: bleaching and application of 600, 800 and 1,000 µmol of EGCG-containing solution for 20 minutes, respectively. The specimens were bleached with 30% hydrogen peroxide gel and a composite resin cylinder was bonded on each specimen using a bonding agent. Shear bond strength of the samples were measured in MPa. Data was analyzed using the two-way ANOVA and Tukey HSD tests (α = 0.05).ResultsThe maximum and minimum mean shear bond strength values were observed in G1 and G2, respectively. Time and concentration of EGCG showed no significant effects on bond strength of the groups (p > 0.05). Multiple comparison of groups did not reveal any significant differences between the groups except for G2 and all the other groups (p < 0.05).ConclusionsThere is a significant decrease in bond strength of composite resin to enamel immediately after bleaching. A delay of one week before bonding and the use of EGCG increased bond strength of composite resin to bleached enamel.

Resin zirconia bonding promotion with some novel coupling agents

ObjectivesTo evaluate and compare three novel coupling agents: 2-hydroxyethyl methacrylate, itaconic acid and oleic acid to two silane coupling agents, one commercial silane product and 3-acryloxypropyltrimethoxysilane on the bond durability of resin composite to zirconia. MethodsZirconia samples were silica-coated by air abrasion and each of the five coupling agents was then applied to give five test groups. Resin composite stubs were bonded onto the conditioned zirconia surfaces. The samples were stored: dry storage, 30 days in water and thermocycled to give a total of fifteen test groups. The shear bond strengths were determined using a universal testing machine and data analyzed by two-way ANOVA and Tukey HSD (p<0.05) with shear bond strength as dependent variable and storage condition and primers as independent variables. The bond formation of the five coupling agents to zirconia was examined by X-ray photoelectron spectroscopy (XPS). ResultsTwo-way ANOVA analysis showed that there was a significant difference for different primers (p<0.05) and different storage conditions (p<0.05) on the shear bond strength values measured. XPS analysis showed a shift in binding energy for O1s after priming with the five coupling agents which revealed different bond formations related to the functional groups of the coupling agents. SignificanceThe shear bond strength values measured for all coupling agents after water storage and thermocycling exceed the minimum shear bond strength value of 5MPa set by ISO. The silane coupling agent, 3-acryloxypropyltrimethoxysilane, showed the highest bond strength of the three storage conditions.

Strong metal–metal coupling in mixed-valent intermediates [Cl(L)Ru(μ-tppz)Ru(L)Cl]+, L = β-diketonato ligands, tppz = 2,3,5,6-tetrakis(2-pyridyl)pyrazine

Five diruthenium(II) complexes [Cl(L)Ru(μ-tppz)Ru(L)Cl] (1-5) containing differently substituted β-diketonato derivatives (1: L = 2,4-pentanedionato; 2: L = 3,5-heptanedionato; 3: L = 2,2,6,6-tetramethyl-3,5-heptanedionato; 4: L = 3-methyl-2,4-pentanedionato; 5: L = 3-ethyl-2,4-pentanedionato) as ancillary ligands (L) were synthesized and studied by spectroelectrochemistry (UV-Vis-NIR, electron paramagnetic resonance (EPR)). X-ray structural characterisation revealed anti (1, 2, 5) or syn (3) configuration as well as non-planarity of the bis-tridentate tppz bridge and strong dπ(Ru(II)) → π*(pyrazine, tppz) back-bonding. The widely separated one-electron oxidation steps, Ru(II)Ru(II)/Ru(II)Ru(III) and Ru(II)Ru(III)/Ru(III)Ru(III), result in large comproportionation constants (K(c)) of ≥10(10) for the mixed-valent intermediates. The syn-configurated (n) exhibits a particularly high K(c) of 10(12) for n = 1+, accompanied by density functional theory (DFT)-calculated minimum Ru-N bond lengths for this Ru(II)Ru(III) intermediate. The electrogenerated mixed-valent states 1(+)-5(+) exhibit anisotropic EPR spectra at 110 K with average values <g> of 2.304-2.234 and g anisotropies Δg = g(1)-g(3) of 0.82-0.99. Metal-to-metal charge transfer (MMCT) absorptions occur for 1(+)-5(+) in the NIR region at 1660 nm-1750 nm (ε ≈ 2700 dm(3) mol(-1) cm(-1), Δν(1/2) ≈ 1800 cm(-1)). DFT calculations of 1(+) and 3(+) yield comparable Mulliken spin densities of about 0.60 for the metal ions, corresponding to valence-delocalised situations (Ru(2.5))(2). Rather large spin densities of about -0.4 were calculated for the tppz bridges in 1(+) and 3(+). The calculated electronic interaction values (V(AB)) for 1(+)-5(+) are about 3000 cm(-1), comparable to that for the Creutz-Taube ion at 3185 cm(-1). The DFT calculations predict that the Ru(III)Ru(III) forms in 1(2+)-5(2+) prefer a triplet (S = 1) ground state with ΔE (S = 0 - S = 1) ∼5000 cm(-1). One-electron reduction takes place at the tppz bridge which results in species [Cl(L)Ru(II)(μ-tppz˙(-))Ru(II)(L)Cl](-) (1˙(-)-3˙(-), 5˙(-)) which exhibit free radical-type EPR signals and NIR transitions typical of the tppz radical anion. The system 4(n) is distinguished by lability of the Ru-Cl bonds.

Comparative study to evaluate shear bond strength of RMGIC to composite resin using different adhesive systems

Aim:The aim of the study is to compare and evaluate the role of new dental adhesives to bond composite to the resinmodified glass inomer cement (RMGIC).Materials and Methods:Thirty specimens were prepared on acrylic blocks, with wells prepared in it by drilling holes, to retain the RMGIC. The specimens were randomly divided into three groups of ten specimens each. In Group a thin layer of selfetch adhesive (3M ESPE) was applied between the RMGIC and the composite resin FILTEK P60 (3M SPE). In Group II, total etch adhesive (Adeper Scotch bond 2, 3M ESPE) was applied, and in Group III, there was no application of any adhesive between RMGIC and the composite resin. After curing all the specimens, the shear bond strength was measured using an Instron universal testing machine.Results:The results were drawn and tabulated using ANOVA-fishers and Dunnet D statistical tests.The maximum shear bond strength values were recorded in Group I specimens with self-etch adhesive showing a mean value of 2.74 when compared to the Group II adhesive (Total etch) showing a mean shear strength of value 1.89, where no adhesive was used, showed a minimum mean shear bond strength of 1.42. There was a great and significant difference between Group I and Group II (P value 0.05) whereas, both Group I and Group II showed a vast and significant difference from Group III (P value = 0–001).Conclusion:Hence, this present study concludes that application of self-etch adhesive (3M ESPE, U.S.A) in between RMGIC and composite resin increases the shear bond strength between RMGIC and the resin composites, as compared to the total-etch type adhesive (Adeper Scotch bond 2,3M ESPE, U.S.A) as well as without application of the adhesive agent.

Evaluation of bonding efficiency between facial silicone and acrylic resin using different bonding agents and surface alterations

PURPOSEThe aim of the study was to evaluate the effect of 3 silicone primers and 3 surface characterization of acrylic resin surface on bond strength between silicone elastomer and acrylic resin.MATERIALS AND METHODS96 Cosmesil silicones bonded to heat-curing acrylic resin were fabricated with the dimension of 75 × 10 × 3 mm. The 3 primers used in this study were G611 platinum primer, A-330 Gold platinum primer, and cyanoacrylates resin. Specimens without primer were used as control. The 3 types of surface characterization done were retentive holes with 1.5 mm in diameter and 0.5 mm deep, retentive beads of 0.6 mm diameter and the third type which was plain without any characterization. The specimens were then checked for bond strength by subjecting them to 180° peel test on a universal testing machine. The obtained results were then subjected to statistical analysis using 2-way ANOVA and Scheffé multiple post hoc procedures. The statistical significance was set at 5% level of significance.RESULTSThe maximum bond strength was seen for samples in which A-330G primer was used followed by G611 primer. The control group showed the minimum bond strength. Surface characterization of retentive holes increased the bond strength considerably as compared to retentive beads and samples without any surface characterization.CONCLUSIONWithin the limitations of the study, A-330G primer was more compatible with Cosmesil M511 silicone and has better bonding of Cosmesil to acrylic resin. Retentive holes made on acrylic surface increased the bond strength considerably than those without any surface characterization.

Correlation of Structure and Sensitivity in Inorganic Azides II. Effect of Lattice Defects on Non Bonded Nitrogen to Nitrogen Distances

AbstractThe sensitivity of explosives during handling operation is an important subject for explosives safety. Current ability to predict sensitivity is based on a series of empirical rules for different classes of explosive compounds based on their chemical composition. Whilst these may be valid for organic classes, inorganic materials do not conform to any of these patterns. There was a very good correlation found between impact sensitivity and the minimum non bonded nitrogen to nitrogen distance across a wide variety of azides. This correlation suggests reduction in the atomic movements required to produce the reaction products. This study examines the structure of a number of inorganic azides containing defects using molecular mechanics based on a Universal Force Field (UFF) approach, previously validated for a range of perfect lattices, with RMS deviations of between 7 and 11 pm from the original crystal structure following operation of the minimisation technique from a disordered arrangement.Using the UFF method, appropriate point defects (Schottky and Frenkel pairs) were modelled for these azides under conditions of maximum and minimum achievable pair separation. The maximum limit on pair separation was a result of the explicit modelling being limited to a 3×3×3 unit cell matrix. The results showed that the minimum non bond nitrogen to nitrogen distance narrowed in the presence of defects for all azides. In two cases, RbN3 and TlN3, this reduction in non bonded nitrogen to nitrogen distances was dramatically different from the other azides and was very dependant on the defect configuration and separation. This may indicate that the sensitivity of these two azides containing defects, is greater than the ideal crystal structure would suggest. If the normal production of this azide produces a significantly defective structure then it may well explain the enhanced sensitivity.

Quantitative structure–property relationship modeling of water‐to‐wet butyl acetate partition coefficient of 76 organic solutes using multiple linear regression and artificial neural network

The main aim of this study was the development of a quantitative structure-property relationship method using an artificial neural network (ANN) for predicting the water-to-wet butyl acetate partition coefficients of organic solutes. As a first step, a genetic algorithm-multiple linear regression model was developed; the descriptors appearing in this model were considered as inputs for the ANN. These descriptors are principal moment of inertia C (I(C)), area-weighted surface charge of hydrogen-bonding donor atoms (HACA-2), Kier and Hall index (order 2) ((2)χ), Balaban index (J), minimum bond order of a C atom (P(C)) and relative negative-charged SA (RNCS). Then a 6-4-1 neural network was generated for the prediction of water-to-wet butyl acetate partition coefficients of 76 organic solutes. By comparing the results obtained from multiple linear regression and ANN models, it can be seen that statistical parameters (Fisher ratio, correlation coefficient and standard error) of the ANN model are better than that regression model, which indicates that nonlinear model can simulate the relationship between the structural descriptors and the partition coefficients of the investigated molecules more accurately.

An Investigation on the Local Structure of Silicon: Liquid to Undercooled Regime

We present the modelled local structure for undercooled silicon beginning from its liquid state, ~1730K to ~1550K. The modelling procedure was achieved by using reverse Monte Carlo (RMC) modelling technique fitting to x-ray static structure factors. The calculated radial distribution functions satisfied experimental observes either liquid or undercooled region. To make a detailed analysis on the modelled local environment we have focused on the distributions both average numbers of atoms within first coordination shell and bond angles whereas the uniqueness of model is discussible. In order to construct model that is more close to nature, the minimum and maximum bond lengths and the average coordination number constraints could have been used. The predicted results using RMC technique show that there is a possible structural transition and it slightly transforms into covalent-like bounded open network structure from its metallic structure, while decreasing temperature.