Mechanical Calculations Research Articles

Failure analysis of the rubber expansion joint of fire water system in a nuclear power plant

The rubber expansion joint of fire water system in one nuclear power plant was cracked during service. By means of macroscopic and microscopic analysis, combined with mechanical calculation, the reasons of cracks in this expansion joint were analyzed. And the results showed that: the joint action of concentrated stress caused by improper installation and unqualified rubber material led to the crack source. With the crack propagation, part of the flange was separated from the main body of the expansion joint. Recommendations were then proposed to avoid the recurrence of similar events.

High-torque variator with rocker oscillating mechanism

The design and the theory of calculation of the rocker oscillatory mechanism are presented, which provides an increase in more than 2 times the oscillation range of the oscillating shaft in comparison with the known oscillating mechanisms. The device allows to significantly increase the effectiveness of a high-torque non-frictiontype variator: it increases the variation range, reduces the cost of the design and reduces the metal consumption of the variator. Keywords: adjustable oscillating mechanism, cam non-friction high-torque variator mr.bvp1944@mail.ru

ИССЛЕДОВАНИЕ ДИНАМИКИ ИМПУЛЬСНЫХ ГИДРАВЛИЧЕСКИХ МЕХАНИЗМОВ С ПНЕВМАТИЧЕСКОЙ КАМЕРОЙ РАБОЧЕГО ХОДА

The paper briefly outlines the state of development of impulse technology. The schemes of hydraulic machines of impulse action with percussion mechanisms of the sixth and seventh classes are presented. The calculation of impulse mechanisms with a pneumatic chamber of the working stroke is given. The physical model of the drain pipeline is presented. Shown is a diagram of the forces acting on the striker during the working stroke. The dependence of the relative energy losses on the ratios of the cross-sectional areas of the working chamber and the drain pipeline is presented. Recommendations are given for the use of a pneumatic accumulator in the drain branch of the pipeline of a pulsed hydraulic mechanism with a pneumatic chamber of the working stroke

Study on Mechanical behavior and equivalent calculation of GFRP- stainless Steel Composite Truss Bridge

GFRP is a kind of carbon fiber composite reinforced material, which has attracted wide attention in the engineering field because of its light weight, high strength, corrosion resistance and so on.The solid plate and shell finite element model of full GFRP truss bridge is established by ABAQUS, and its mechanical characteristics are analyzed. The study shows that the stress of each element is less than the material strength, but the mid-span deflection of the truss bridge exceeds the allowable value of the specification, so three kinds of stainless steel plate layout schemes are considered, and the structural gravity, mid-span deflection change and element stress are compared and analyzed. Finally, it is concluded that the upper and lower stainless steel plate has a great contribution to enhance the vertical stiffness of the GFRP truss bridge. The stainless steel plate largely replaces the upper chord under pressure and the lower chord is pulled. On this basis, the stainless steel plate beam filled between oblique bars is equivalent to the upper and lower chords by using the idea of average equivalence and the principle of equal mass. The finite element software analysis shows that the equivalent error is very small.

Two-Substrate Glyoxalase I Mechanism: A Quantum Mechanics/Molecular Mechanics Study.

Glyoxalase I (GlxI) is an important enzyme that catalyzes the detoxification of methylglyoxal (MG) with the help of glutathione (H-SG). It is currently unclear whether MG and H-SG are substrates of GlxI or whether the enzyme processes hemithioacetal (HTA), which is nonenzymatically formed from MG and H-SG. Most previous studies have concentrated on the latter mechanism. Here, we study the two-substrate reaction mechanism of GlxI from humans (HuGlxI) and corn (ZmGlxI), which are Zn(II)-active and -inactive, respectively. Hybrid quantum mechanics/molecular mechanics calculations were used to obtain geometrical structures of the stationary points along reaction paths, and big quantum mechanical systems with more than 1000 atoms and free-energy perturbations were used to improve the quality of the calculated energies. We studied, on an equal footing, all reasonable reaction paths to the S- and R-enantiomers of HTA from MG and H-SG (the latter was considered in two different binding modes). The results indicate that the MG and H-SG reaction in both enzymes can follow the same path to reach S-HTA. However, the respective overall barriers and reaction energies are different for the two enzymes (6.1 and -9.8 kcal/mol for HuGlxI and 15.7 and -2.2 kcal/mol for ZmGlxI). The first reaction step to produce S-HTA is facilitated by a crystal water molecule that forms hydrogen bonds with a Glu and a Thr residue in the active site. The two enzymes also follow similar paths to R-HTA. However, the reactions reach a deprotonated and protonated R-HTA in the human and corn enzymes, respectively. The production of deprotonated R-HTA in HuGlxI is consistent with other theoretical and experimental works. However, our calculations show a different behavior for ZmGlxI (both S- and R-HTA can be formed in the enzyme with the alcoholic proton on HTA). This implies that Glu-144 of corn GlxI is not basic enough to keep the alcoholic proton. In HuGlxI, the two binding modes of H-SG that lead to S- and R-HTA are degenerate, but the barrier leading to R-HTA is lower than the barrier to S-HTA. On the other hand, ZmGlxI prefers the binding mode, which produces S-HTA; this observation is consistent with experiments. Based on the results, we present a modification for a previously proposed two-substrate reaction mechanism for ZmGlxI.

Incorporating a Thiophosphate Modification into a Common RNA Tetraloop Motif Causes an Unanticipated Stability Boost

GNRA (N = A, C, G, or U; R = A or G) tetraloops are common RNA secondary structural motifs and feature a phosphate stacked atop a nucleobase. The rRNA sarcin/ricin loop (SRL) is capped by GApGA, and the phosphate p stacks on G. We recently found that regiospecific incorporation of a single dithiophosphate (PS2) but not a monothiophosphate (PSO) instead of phosphate in the backbone of RNA aptamers dramatically increases the binding affinity for their targets. In the RNA:thrombin complex, the key contribution to the 1000-fold tighter binding stems from an edge-on contact between PS2 and a phenylalanine ring. Here we investigated the consequences of replacing the SRL phosphate engaged in a face-on interaction with guanine with either PS2 or PSO for stability. We found that PS2···G and Rp-PSO···G contacts stabilize modified SRLs compared to the parent loop to unexpected levels: up to 6.3 °C in melting temperature Tm and -4.7 kcal/mol in ΔΔG°. Crystal structures demonstrate that the vertical distance to guanine for the closest sulfur is just 0.05 Å longer on average compared to that of oxygen despite the larger van der Waals radius of the former (1.80 Å for S vs 1.52 Å for O). The higher stability is enthalpy-based, and the negative charge as assessed by a neutral methylphosphonate modification plays only a minor role. Quantum mechanical/molecular mechanical calculations are supportive of favorable dispersion attraction interactions by sulfur making the dominant contribution. A stacking interaction between phosphate and guanine (SRL) or uracil (U-turn) is also found in newly classified RNA tetraloop families besides GNRA.

Development of a Frequency Control Device for a Superconducting Half-Wave Resonator

The results of mechanical and electrodynamic calculations of a frequency tuner for the half-wave superconducting resonator operating at 325 MHz and a relative speed of 0.21 for the Nuclotron-NICA mega-science injection facility are presented. The tuner compensates for the resonance frequency drift caused by external factors. Methods for tuning the frequency of half-wave resonators are considered, the method most suitable for the conditions of the project is selected, and the design of a frequency tuner is developed.

Enhanced Rigidity Changes Ultraviolet Absorption: Effect of a Merocyanine Binder on G-Quadruplex Photophysics.

The urge to discover selective fluorescent binders to G-quadruplexes (G4s) for rapid diagnosis must be linked to understand the effect that those have on the DNA photophysics. Herein, we report on the electronic excited states of a bound merocyanine dye to c-Myc G4 using extensive multiscale quantum mechanics/molecular mechanics calculations. We find that the absorption spectra of c-Myc G4, both without and with the intercalated dye, are mainly composed of exciton states and mixed local/charge-transfer states. The presence of merocyanine hardly affects the energy range of the guanine absorption or the number of guanines excited. However, it triggers a substantial amount (16%) of detrimental pure charge-transfer states involving oxidized guanines. We identify the rigidity introduced by the probe in G4, reducing the overlap among guanines, as the one responsible for the changes in the exciton and charge-transfer states, ultimately leading to a redshift of the absorption maximum.

Mathematical modeling of the electronic structure of Titanium dioxide \((TiO_2 )_6\) nanoparticles

The calculation of the number of atoms of the given dimensional nanoparticle, composed of different type atoms has been researched in this work. The calculations have been carried out for nanoparticles of titanium dioxide. Theoretical visual models have been configured, and quantum – mechanical calculations have been carried out for \((TiO_2 )_6\) nanoparticle. The calculations for titanium dioxide nanoparticle have been carried out on the basis of Gaussian atomic orbitals. Besides, Gaussian functions have been used as atomic orbitals. The numerical values of unknown coefficients of the linear combination of atomic orbitals of the atoms of the titanium nanoparticle have been found from the solution of Hartree–Fock–Roothaan (HFR) equations.The values of orbital energies, ionization potential, and the total electronic energy of titanium dioxide nanoparticles have been determined. The calculations show that ,titanium dioxide nanoparticle is tough, electrophile, and stable dielectric, material. The effective charge of atoms have been calculated, and the theoretical visual mode of titanium dioxide nanopartical have been constructed.

Proton transfer pathway from the oxygen-evolving complex in photosystem II substantiated by extensive mutagenesis

We report a structure-based biological approach to identify the proton-transfer pathway in photosystem II. First, molecular dynamics (MD) simulations were conducted to analyze the H-bond network that may serve as a Grotthuss-like proton conduit. MD simulations show that D1-Asp61, the H-bond acceptor of H2O at the Mn4CaO5 cluster (W1), forms an H-bond via one water molecule with D1-Glu65 but not with D2-Glu312. Then, D1-Asp61, D1-Glu65, D2-Glu312, and the adjacent residues, D1-Arg334, D2-Glu302, and D2-Glu323, were thoroughly mutated to the other 19 residues, i.e., 114 Chlamydomonas chloroplast mutant cells were generated. Mutation of D1-Asp61 was most crucial. Only the D61E and D61C cells grew photoautotrophically and exhibit O2-evolving activity. Mutations of D2-Glu312 were less crucial to photosynthetic growth than mutations of D1-Glu65. Quantum mechanical/molecular mechanical calculations indicated that in the PSII crystal structure, the proton is predominantly localized at D1-Glu65 along the H-bond with D2-Glu312, i.e., pKa(D1-Glu65) > pKa(D2-Glu312). The potential-energy profile shows that the release of the proton from D1-Glu65 leads to the formation of the two short H-bonds between D1-Asp61 and D1-Glu65, which facilitates downhill proton transfer along the Grotthuss-like proton conduit in the S2 to S3 transition. It seems possible that D1-Glu65 is involved in the dominant pathway that proceeds from W1 via D1-Asp61 toward the thylakoid lumen, whereas D2-Glu312 and D1-Arg334 may be involved in alternative pathways in some mutants.

Features of geometric design of planetary rotary hydraulic machines with satellite stands

А method of geometric calculation of a new type of planetary rotary hydraulic machines (PRGM) with satellite stands is developed. The method includes the steps of: 1) calculation of the initial round-link mechanism; 2) calculation of non-round links of the PRGM with outstretches; 3) construction and integration of three-dimensional design system COMPAS-3D fragments of crenellated crowns corresponding to the phases of abutments and lifting-lowering satellites; 4) correction of the toothed contours to eliminate the phenomenon of mismatch of satellite centers with the points of intersection of the trajectories of these centers in their movement relative to the rotor and stator. PRGM with satellite stands are designed to operate as vacuum pumps, compressors and pneumatic motors.

Analytical and FE Determination of the Change of Single Stiffness for Cylindrical Gears with External Involute Teeth

The calculation of mesh stiffness with required accuracy is essential for determining the contact characteristics of gear pairs. The easiest approximation of the relative stiffness for the basic profile geometries is the so-called single stiffness. Standardized and analytical methods for the determination of the single and mesh stiffness of gears are used to achieve design goals considering the load capacity and the vibration excitation characteristics. Such methods involve the formulas of ISO 6336-1:2006 based on experimental relationships and the equations of Weber and Banaschek based on mechanical calculations. In this paper, guidelines are given to refine the analytical calculations. Our goal is to present the impact of the change of the applied pressure angle, module, load, rim thickness and tooth number on the maximal single stiffness. The profile geometry of the gears is generated with our program in MATLAB. The profile of gears is calculated by the tool geometry and the kinematics of production. The geometry is imported into Abaqus. The sensitivity of the models to different parameters is examined and compared to those obtained by analytical calculations. The benchmarks for the single stiffness are the two most widely used analytical calculation methods in Europe such as ISO 6336-1:2006 formulas and Weber and Banaschek equations.

Influence of Membrane Phase on the Optical Properties of DPH.

The fluorescent molecule diphenylhexatriene (DPH) has been often used in combination with fluorescence anisotropy measurements, yet little is known regarding the non-linear optical properties. In the current work, we focus on them and extend the application to fluorescence, while paying attention to the conformational versatility of DPH when it is embedded in different membrane phases. Extensive hybrid quantum mechanics/molecular mechanics calculations were performed to investigate the influence of the phase- and temperature-dependent lipid environment on the probe. Already, the transition dipole moments and one-photon absorption spectra obtained in the liquid ordered mixture of sphingomyelin (SM)-cholesterol (Chol) (2:1) differ largely from the ones calculated in the liquid disordered DOPC and solid gel DPPC membranes. Throughout the work, the molecular conformation in SM:Chol is found to differ from the other environments. The two-photon absorption spectra and the ones obtained by hyper-Rayleigh scattering depend strongly on the environment. Finally, a stringent comparison of the fluorescence anisotropy decay and the fluorescence lifetime confirm the use of DPH to gain information upon the surrounding lipids and lipid phases. DPH might thus open the possibility to detect and analyze different biological environments based on its absorption and emission properties.

What Makes Thienoguanosine an Outstanding Fluorescent DNA Probe?

Thienoguanosine (thG) is an isomorphic guanosine (G) surrogate that almost perfectly mimics G in nucleic acids. To exploit its full potential and lay the foundation for future applications, 20 DNA duplexes, where the bases facing and neighboring thG were systematically varied, were thoroughly studied using fluorescence spectroscopy, molecular dynamics simulations, and mixed quantum mechanical/molecular mechanics calculations, yielding a comprehensive understanding of its photophysics in DNA. In matched duplexes, thG's hypochromism was larger for flanking G/C residues but its fluorescence quantum yield (QY) and lifetime values were almost independent of the flanking bases. This was attributed to high duplex stability, which maintains a steady orientation and distance between nucleobases, so that a similar charge transfer (CT) mechanism governs the photophysics of thG independently of its flanking nucleobases. thG can therefore replace any G residue in matched duplexes, while always maintaining similar photophysical features. In contrast, the local destabilization induced by a mismatch or an abasic site restores a strong dependence of thG's QY and lifetime values on its environmental context, depending on the CT route efficiency and solvent exposure of thG. Due to this exquisite sensitivity, thG appears ideal for monitoring local structural changes and single nucleotide polymorphism. Moreover, thG's dominant fluorescence lifetime in DNA is unusually long (9-29 ns), facilitating its selective measurement in complex media using a lifetime-based or a time-gated detection scheme. Taken together, our data highlight thG as an outstanding emissive substitute for G with good QY, long fluorescence lifetimes, and exquisite sensitivity to local structural changes.

Development of engineering calculation methods of a vibration isolation mechanism with stiffness compensation of the main elastic element

The design and verification calculation of the vibration-isolating mechanism of a pneumatic riveting hammer with stiffness compensation of the main elastic element is devoted. Graphs of the frequency response and amplitude-stiffness characteristics are given. Conclusions about the effectiveness of the vibration-isolating mechanism are made.

AMBER force field parameters for the Zn (II) ions of the tunneling-fold enzymes GTP cyclohydrolase I and 6‐pyruvoyl tetrahydropterin synthase

The folate biosynthesis pathway is an essential pathway for cell growth and survival. Folate derivatives serve as a source of the one-carbon units in several intracellular metabolic reactions. Rapidly dividing cells rely heavily on the availability of folate derivatives for their proliferation. As a result, drugs targeting this pathway have shown to be effective against tumor cells and pathogens, but drug resistance against the available antifolate drugs emerged quickly. Therefore, there is a need to develop new treatment strategies and identify alternative metabolic targets. The two de novo folate biosynthesis pathway enzymes, GTP cyclohydrolase I (GCH1) and 6-pyruvoyl tetrahydropterin synthase (PTPS), can provide an alternative strategy to overcome the drug resistance that emerged in the two primary targeted enzymes dihydrofolate reductase and dihydropteroate synthase. Both GCH1 and PTPS enzymes contain Zn2+ ions in their active sites, and to accurately study their dynamic behaviors using all-atom molecular dynamics (MD) simulations, appropriate parameters that can describe their metal sites should be developed and validated. In this study, force field parameters of the GCH1 and PTPS metal centers were generated using quantum mechanics (QM) calculations and then validated through MD simulations to ensure their accuracy in describing and maintaining the Zn2+ ion coordination environment. The derived force field parameters will provide accurate and reliable MD simulations involving these two enzymes for future in-silico identification of drug candidates against the GCH1 and PTPS enzymes. Communicated by Ramaswamy H. Sarma

A multiscale study on photophysical properties of a novel fluorescent probe for imaging amyloid‐β in Alzheimer's disease

AbstractDetection of amyloid‐β deposition in the brain region is of significant importance for early diagnosis of Alzheimer's disease (AD). In the last few decades, the fluorescent imaging technique has been considered an effective tool for detecting amyloid‐β plaques due to its safety, sensitivity, and operability. Thus, numerous fluorescent probes for amyloid‐β have been developed. The design of a probe with high selectivity and improved sensing performance requires knowledge about the potential binding sites for the probe in amyloid‐β and local microstructure of the probe in different sites. In this study, amyloid‐β‐specific photophysical properties of a novel fluorescent probe (cis‐PAD‐1) are theoretically investigated by using multiscale simulations, including molecular docking and quantum mechanics/molecular mechanics calculations. Binding profile of cis‐PAD‐1 in amyloid‐β has been simulated, and binding affinity of the probe in various sites is calculated. An excited‐state property study on cis‐PAD‐1 illustrates that the probe shows remarkable fluorescence enhancement in amyloid‐β due to the influence of the microenvironment, which is consistent with the experimental observation. Most importantly, two‐photon absorption cross section of the probe is greatly increased in the near‐infrared region when targeting with amyloid‐β owing to the enhanced transition dipole moment. Therefore, one can propose the usage of cis‐PAD‐1 as an excellent candidate in two‐photon fluorescent imaging for amyloid‐β. The detailed investigations provide information on the development and design strategy of a new fluorescent probe for amyloid‐β imaging in AD.

Mechanical Insights into the Enzymatic Cleavage of Double C-C Bond in Poly(cis-1,4-isoprene) by the Latex Clearing Protein.

The b-type cytochrome LcpK30 is a latex clearing protein (Lcp), which acts as an endotype dioxygenase to catalyze the extracellular cleavage of the chemically inert aliphatic polymer poly(cis-1,4-isoprene), producing oligo-isoprenoids with different terminal carbonyl groups (aldehyde and ketone, -CH2-CHO and -CH2-COCH3). On the basis of the fact that the muteins of E148A, E148Q, and E148H have substantially reduced reactivity, and the E148-initiated reaction mechanism has been previously proposed, in which a cyclic dioxetane intermediate or an epoxide intermediate may be involved, however, open questions still remain. In this paper, on the basis of the crystal structure of LcpK30, the enzyme-substrate reactant model was constructed, and the cleavage mechanism of the central double bond of poly(cis-1,4-isoprene) was elucidated by performing quantum mechanics/molecular mechanics calculations. Our calculation results revealed that the oxidative cleavage reaction is triggered by the addition of the heme-bound dioxygen to the double bond of the polymer, and E148 does not act as the catalytic base to extract the allylic proton to assist the reaction as previously suggested. Of the two considered pathways, the pathway that involves the dioxetane intermediate was calculated to be more favorable. During the catalysis, the distal oxygen first adds to the double bond of the substrate to form a radical intermediate, and then the Fe-O1 (proximal oxygen) bond cleaves to generate the dioxetane intermediate, which can easily collapse affording the final ketone and aldehyde products. In general, the cleavage mechanism of double C-C bond catalyzed by LcpK30 is similar to those of indoleamine 2,3-dioxygenase, tryptophan 2,3-dioxygenase, and the nonheme stilbene cleavage oxygenase NOV1 that all depend on the iron-bound dioxygen to initiate the cleavage reaction.

Theoretical study on novel orthorhombic ternary monocarbides M0.5Re0.5C (M=V, Nb, Ta) from first-principles calculations

A new type of ternary monocarbides M0.5Re0.5C (M = V, Nb, Ta) with outstanding mechanical properties were firstly reported by introducing the Re into their well-known hard parent compounds MC to tune the valence electron concentration (VEC). By an efficient structure searching method, a universal orthorhombic structure with space group of Cmc21 has been uncovered and demonstrated to be the ground-state phase of these three monocarbides, which can be sustained up to the ultrahigh pressure of 300 GPa for V0.5Re0.5C and Nb0.5Re0.5C. The thermodynamic and dynamical stabilities of the predicted phases were confirmed by the formation enthalpy and phonon spectra calculations. The structural, mechanical as well as electronic properties of M0.5Re0.5C in comparison with their parent compounds MC were thus fully investigated using first-principles density functional theory (DFT) calculations. Compared to their parent compounds MC, results on the mechanical calculations indicated that they not only possess larger Vickers hardness and ideal indentation shear strength values but also exhibit much smaller elastic and ideal strength anisotropy which are advantageous to their potential applications. Detailed analysis of electronic structures reveals that the origin of the improved mechanical properties of M0.5Re0.5C is mainly attributed to the enhanced hybridization of metals-d and C-2p orbitals by locating the fermi level at the valley of the pseudogap.

Finite Element Analysis of Antenna Array of Large Meter Wave Height Mobile Dual Polarization Radar based on NASTRAN

A large-scale meter wave high maneuvering dual polarization radar is designed with a cantilever folded beam. In order to realize the high tolerance spread of its dual polarization antenna, it is necessary to ensure that its folded spread antenna array has high plane stiffness. Firstly, the finite element model is established according to the geometrical model of the antenna array. Secondly, the corresponding load conditions are determined according to the material parameters of the antenna array, different wind loads and temperature fields. Then, the mechanical calculation and analysis of the antenna array are carried out by using NASTRAN software, and the deformation, stress and deformation of the antenna array element and folded beam under different conditions are obtained Square root value. The results show that the array can meet the requirements of stiffness and strength.