Distribution Of Torsion Angles Research Articles

Clinical insights into tooth extraction via torsion method: a biomechanical analysis of the tooth-periodontal ligament complex

Traditionally, extracting single, flat- or curved-rooted teeth through twisting is unfeasible. However, our clinical practice suggests that such teeth can be extracted efficiently through moderate twisting in a minimally invasive manner. Given the lack of studies on biomechanics of the tooth–periodontal ligament (PDL) complex during torsion, which has further constrained its application, we assessed the feasibility of the torsion method for extracting single-rooted teeth and evaluated its minimally invasive potential. Using three-dimensional finite element analysis, we examined the stress distribution of the tooth and PDL during torsion. Then, we examined changes in the optimal torsion angle (OTA) and stress distribution across various anatomical scenarios. During torsion loading, stress concentration was primarily observed on the sing-rooted tooth surface near the alveolar crest, whereas molars at the root furcation. The OTA was found to increase under conditions such as narrowing of root width, decrease in the root apical curvature, change from type I to IV bone, alveolar bone loss, and shortening of root length. Moreover, the clinically validated model demonstrated that 74% of outcomes fell within the standard OTA range. In conclusion, the decrease in PDL area necessitated a larger angle for complete PDL tearing. Single-rooted teeth with root width-to-thickness ratios of ≥0.42 and apical curvatures of ≤30°are suitable for extraction using the torsion method. This study confirms the feasibility of the torsion method for minimally invasive tooth extraction and expands its indications, laying the theoretical foundation and essential insights for its clinical application.

Molecular Dynamics Simulation for the Acidic Compounds Retention Mechanism Study on Octyl-Quaternary Ammonium Mixed-Mode Stationary Phase.

With the widespread application of mixed-mode chromatography in separation analysis, it is becoming increasingly important to study its retention mechanism. The retention behavior of acidic compounds on mixed-mode octyl-quaternary ammonium (Sil-C8-QA) columns was investigated by computer simulation. Firstly, the benzoic acid homologues were used as the analytes, and the simulation model was constructed by the Materials Studio. Geometric optimization, annealing and molecular dynamics (MD) simulation of these complexes resulted in optimized conformations. The binding energy, mean square displacement (MSD) and torsion angle distribution generated by MD simulation were then analyzed. The results showed that the more negative binding energy, the greater the MSD and the narrower the torsion angle distribution, indicating that the stationary phase behaves with stronger interaction and retention. The retention behavior of five acidic drugs on the Sil-C8-QA column was then successfully explained by simulation. Acidic drugs are more retentive on the mixed-mode column due to the more substantial interaction brought by the reversed-phase/ion-exchange mixed-mode mechanism compared to other single-mode columns. This simulation method is expected to provide ideas for studying the separation mechanism and predicting the retention behavior of more complex samples.

Molecular dynamics simulation of thermal properties of modified graphene / n-octadecane composite phase change material

Phase change materials have been widely used in building energy-saving and off-peak energy storage systems, but most phase change materials limit their application because of their low thermal conductivity. Improving their heat transfer performance and revealing the heat transfer mechanism from a microscopic perspective are the keys to practical applications. The PCM system composed of n-octadecane and modified graphene was established by molecular dynamics simulation and the influence of macro thermal properties was analyzed from a microscopic perspective including end-to-end distance and torsional angle distribution, radial distribution function, and self-diffusion coefficient. The results show that the thermal conductivity of PCMS increases with increased modified graphene content. When the mass fraction is 26.88%, the thermal conductivity increases by 44.5%, which is consistent with the trend of experimental values. The addition of modified graphene resulted in a more concentrated distribution of n-octadecane molecules, indicating that the arrangement of n-octadecane molecules was affected, increasing the thermal conductivity of n-octadecane. The deviation of phase transition temperature from the experimental value is less than 1%.

The Cambridge Structural Database and structural dynamics.

With the availability of the computer readable information in the Cambridge Structural Database (CSD), wide ranging, largely automated comparisons of fragment, molecular, and crystal structures have become possible. They show that the distributions of interatomic distances, angles, and torsion angles for a given structural fragment occurring in different environments are highly correlated among themselves and with other observables such as spectroscopic signals, reaction and activation energies. The correlations often extend continuously over large ranges of parameter values. They are reminiscent of bond breaking and forming reactions, polyhedral rearrangements, and conformational changes. They map-qualitatively-the regions of the structural parameter space in which molecular dynamics take place, namely, the low energy regions of the respective (free) energy surfaces. The extension and continuous nature of the correlations provides an organizing principle of large groups of structural data and suggests a reconsideration of traditional definitions and descriptions of bonds, "nonbonded" and "noncovalent" interactions in terms of Lewis acids interacting with Lewis bases. These aspects are illustrated with selected examples of historic importance and with some later developments. It seems that the amount of information in the CSD (and other structural databases) and the knowledge on the nature of, and the correlations within, this body of information should allow one-in the near future-to make credible interpolations and possibly predictions of structures and their properties with machine learning methods.

Contribution of protein conformational heterogeneity to NMR lineshapes at cryogenic temperatures

While low-temperature Nuclear Magnetic Resonance (NMR) holds great promise for the analysis of unstable samples and for sensitizing NMR detection, spectral broadening in frozen protein samples is a common experimental challenge. One hypothesis explaining the additional linewidth is that a variety of conformations are in rapid equilibrium at room temperature and become frozen, creating an inhomogeneous distribution at cryogenic temperatures. Here, we investigate conformational heterogeneity by measuring the backbone torsion angle (Ψ) in Escherichia coli Dihydrofolate Reductase (DHFR) at 105 K. Motivated by the particularly broad N chemical shift distribution in this and other examples, we modified an established NCCN Ψ experiment to correlate the chemical shift of Ni+1 to Ψi. With selective 15N and 13C enrichment of Ile, only the unique I60-I61 pair was expected to be detected in 13C'-15N correlation spectrum. For this unique amide, we detected three different conformation basins based on dispersed chemical shifts. Backbone torsion angles Ψ were determined for each basin: 114 ± 7° for the major peak and 150 ± 8° and 164 ± 16° for the minor peaks as contrasted with 118° for the X-ray crystal structure (and 118° to 130° for various previously reported structures). These studies support the hypothesis that inhomogeneous distributions of protein backbone torsion angles contribute to the lineshape broadening in low-temperature NMR spectra.

Spectroscopic (FT-IR, FT-Raman, NMR and UV–vis), quantum calculation, molecular structure, solvent interaction, ADME and molecular docking investigation on 4-oxo-4h-1-benzopyran-2-carboxylic acid

The present work, spectroscopic and quantum computational study has been carried out for the molecule 4-oxo-4H-1-benzopyran-2-carboxylic acid. The stable conformer of the title molecule was identified using Potential Energy Surface (PES) scan. The structural and geometrical parameters of the stable conformer of the molecule were determined by Density Functional Theory (DFT) using B3LYP method along with the basis set 6-311++G(d,p) through Gaussian 09 W software. The theoretical and experimental investigations such as Vibrational (FT-IR and FT-Raman), UV–visible and NMR analysis were done. The FT-IR were recorded in the region of (4000–400 cm−1) and FT-Raman in the region of (4000–100 cm−1), and the vibrational bands were compared with the theoretical values. Carbon NMR and Proton NMR spectra have been analyzed in DMSO solution. The theoretical chemical shift values were determined using Gauge Independent Atomic Orbital (GIAO) method. The intermolecular and intra-molecular bonding of orbitals and transfer of charge were studied using the Natural Bond Orbital (NBO) analysis. The respective transitional study was done through UV–vis's spectra and theoretical values predicted using TD-DFT (Time Dependent – DFT) method for both gas and solvent (ethanol) state. HOMO (Highest Occupied Molecular Orbital) – LUMO (Lowest Unoccupied Molecular Orbital) energy gap results prove the exchange of charges inside the molecule. Molecular Electrostatic Potential (MEP) is used to identify the nucleophilic and electrophilic sites of the molecule. To check the bioactive nature of the title molecule the drug-likeness was determined. Molecular docking is used to analyze the biological activity of the title molecule. The distribution of torsional angles in a protein structure is viewed by the Ramachandran plots of the molecules.

MA'AT analysis of the O-glycosidic linkages of oligosaccharides using nonconventional NMR J-couplings: MA'AT and MD models of phi.

MA'AT analysis (Meredith et al., J. Chem. Inf. Model. 2022, 62, 3135-3141) is a new NMR-based method to treat ensembles of redundant NMR spin-coupling constants (J-couplings) to obtain experiment-based probability distributions of molecular torsion angles in solution. Work reported to date on modeling the conformations of O-glycosidic linkages of oligosaccharides using three conventional J-coupling constraints (2 J COC, 3 J COCH, 3 J COCC) has shown that the method gives mean torsion angles and circular standard deviations (CSDs) for psi in very good agreement with those obtained by MD simulation. On the other hand, CSDs for phi determined by MA'AT analysis have consistently been much larger than those determined by MD, calling into question either the reliability of MA'AT analysis or MD to accurately predict this behavior. Prior work has shown that this discrepancy does not stem from the limitations of DFT-based J-coupling equation parameterization where secondary conformational dependencies can introduce uncertainties. The present work re-visits this problem by incorporating a new nonconventional J-coupling constraint into MA'AT analyses of phi, namely, a geminal (two-bond) 2 J CCH J-value that exhibits a strong primary dependence on phi. The latter property pertains explicitly to linkages contributed by GlcNAc pyranosyl rings and pyranosyl rings devoid of substituents at C2 (i.e., deoxy residues) where known secondary contributions to 2 J CCH magnitude caused by C-O bond rotation involving the coupled carbon are negligible or absent. The results show that when 2 J CCH values are added to the analysis, phi CSDs reduce considerably, bringing them into better alignment with those obtained by MD simulation. The cause of the discrepancy when only three conventional J-couplings are used to treat phi appears to be associated with the two-bond 2 J COC, which has properties that make it less effective than the non-conventional 2 J CCH as a discriminator of different conformational models of phi.

Systematic Comparison of Experimental Crystallographic Geometries and Gas-Phase Computed Conformers for Torsion Preferences.

We performed exhaustive torsion sampling on more than 3 million compounds using the GFN2-xTB method and performed a comparison of experimental crystallographic and gas-phase conformers. Many conformer sampling methods derive torsional angle distributions from experimental crystallographic data, limiting the torsion preferences to molecules that must be stable, synthetically accessible, and able to be crystallized. In this work, we evaluate the differences in torsional preferences of experimental crystallographic geometries and gas-phase computed conformers from a broad selection of compounds to determine whether torsional angle distributions obtained from semiempirical methods are suitable priors for conformer sampling. We find that differences in torsion preferences can be mostly attributed to a lack of available experimental crystallographic data with small deviations derived from gas-phase geometry differences. GFN2 demonstrates the ability to provide accurate and reliable torsional preferences that can provide a basis for new methods free from the limitations of experimental data collection. We provide Gaussian-based fits and sampling distributions suitable for torsion sampling and propose an alternative to the widely used "experimental torsion and knowledge distance geometry" (ETKDG) method using quantum torsion-derived distance geometry (QTDG) methods.

IN SILICO AND MOLECULAR DOCKING STUDIES: AIMING AMYLOID PRECURSOR-LIKE PROTEIN 2 USING ACTIVE PHYTOCHEMICALS FROM WITHANIA SOMNIFERA

Objectives: Due to effective healing properties found in natural chemical compounds obtained from medicinal plants that are employed in curing several diseases, this study aims to exhibit the role of Indian ayurvedic plant Withania somnifera in the management of the Alzheimer’s disease (AD) utilizing the molecular docking, drug-likeness and absorption, distribution, metabolism, and excretion (ADME) analysis. Methods: Alzheimer’s main protein was collected from the PDB database. Molecular docking is achieved using PyRx tool with the removal of the ligands possessing improper binding showing a significant effect on docking. Drug likeness and ADME analysis were evaluated using Swiss-ADME web server and ADMETlab 2.0 web tool. Ramachandran plot analysis for the target protein was achieved using SWISS-MODEL web server. Results: In the protein structure, the distribution of torsion angles ϕ and ψ in a protein is visible. On the basis binding affinity ADME analysis, 27-Deoxywithaferin A is a safe medication and one of the most effective inhibitors of the amyloid precursor protein. It also has drug-like qualities. Conclusion: According to the current research, 27-Deoxywithaferin A has a high affinity for binding, which makes it possible to suppress the major amyloid precursor protein while also managing therapeutic approaches for treating AD.

Structure and Conformational Properties of a Short Polyaniline Chain in a Mixture of Water and Ionic Liquid [1-Ethyl-3-methyl-imidazolium][bistriflimide] Investigated by All-Atom Molecular Dynamics Simulations.

Development of antifouling membranes for water treatment using conducting polymers and their composites is a fundamental strategy to mitigate the fouling. This manuscript presents an all-atom molecular dynamics simulations of a conducting polymer, polyaniline (PANI), immersed in an ionic liquids (ILs)-water mixtures. We have considered the ionic liquid 1-ethyl-3-methyl imidazolium bistriflimide, [EMIM]+[BIS]-. The two forms of polyaniline, emeraldine base (EB) and emeraldine salt (ES), were considered. Various intra- and intermolecular structural properties of PANI were analyzed, such as polymer chain radius of gyration Rg, radial distribution functions, and torsional angle distributions. The Rg of EB shows an increase, while the Rg of ES shows a decrease with an increase in the IL concentration. The backbone torsional angle probability distributions show a significant trans state for EB, while a combination of trans and gauche states was observed for ES. Similar supportive distributions were seen in the backbone angular distributions. Radial distribution functions between the carbon atoms at ortho and meta positions of the benzene ring on both ES and EB, as well as the amine group attached between two benzene rings, show an enhanced interaction with the ionic liquid compared to water. Anions have a dominant interaction with the polymer chain when compared to cations. The solvent accessible surface area (SASA) calculations were in accordance with the EB and ES structural properties. The SASA values are more favorable for ES than for EB. H-bond analysis shows a decrease in the number of H-bonds with water as the IL concentration increases.

MA'AT Analysis: Probability Distributions of Molecular Torsion Angles in Solution from NMR Spectroscopy.

ConspectusMonosaccharides adopt multiple conformations in solution, and this structural complexity increases significantly when they are assembled into oligosaccharides and polysaccharides. Characterization of the conformational properties of saccharides in solution by NMR spectroscopy has been hampered by several complicating factors, including difficulty interpreting spectra because of significant signal overlap, population averaging of NMR parameters, and unique properties of the spectra that make accurate measurements of NMR parameters prone to error (e.g., non-first-order effects on J-couplings). Current conformational assignments rely heavily on theoretical calculations, especially molecular dynamics (MD) simulations, to interpret the experimental NMR parameters. While these studies assert that the available experimental data fit the calculated models well, a lack of independent experimental validation of the force fields from which MD models are derived and an inability to test all possible models that might be compatible with the experimental data in an unbiased manner make the approach less than ideal.NMR spin couplings or J-couplings have been used as structure constraints in organic and other types of molecules for more than six decades. The dihedral angle dependence of vicinal (three-bond) 1H-1H spin couplings (3JHH) first described by Karplus led to an explosion of applications for a wide range of conformational problems. Other vicinal J-couplings (e.g., 3JCCOP, 3JHCOP, and 3JCOCH) have been found to exhibit similar dihedral angle dependencies. 3J values have been used to assign the preferred conformation in molecules that are conformationally homogeneous. However, many molecules, particularly those in biological systems, are conformationally flexible, which complicates structural interpretations of J values in solution. Three-state staggered models are often assumed in order to deconvolute the conformationally averaged J values into conformer populations. While widely applied, this approach assumes highly idealized models of molecular torsion angles that are likely to be poor representations of those found in solution. In addition, this treatment often gives negative populations and neglects the presence of librational averaging of molecular torsion angles.Recent work in this research group has focused on the development of a hybrid experimental-computational method, MA'AT analysis, that provides probability distributions of molecular torsion angles in solution that can be superimposed on those obtained by MD. Ensembles of redundant NMR spin couplings, including 3J (vicinal), 2J (geminal), and sometimes 1J (direct) values, are used in conjunction with circular statistics to provide single- and multistate models of these angles. MA'AT analysis provides accurate mean torsion angles and circular standard deviations (CSDs) of each mean angle that describe the librational motion about the angle. Both conformational equilibria and dynamics are revealed by the method. In this Account, the salient features of MA'AT analysis are discussed, including some applications to conformational problems involving saccharides and peptides.

New Two-BWT Blade Aerodynamic Design and CFD Simulation

Due to reduced manufacturing, transportation, and installation costs, the two-blade wind turbines (Two-BWT) are a viable option for offshore wind farms. So far, there is no mature design model for offshore Two-BWT. This paper proposes an aerodynamic design method for offshore Two-BWT blades using the blade element momentum (BEM) theory. This method calculates the power coefficient of the Two-BWT by analogy with the three-blade wind turbines (Three-BWT), and then determines the wind rotor diameter. Then, the airfoil, chord length, and twist angle are taken as the key design factors. Furthermore, the piecewise combination method (PCM) for airfoil distribution, the three-point sine method (Three-PSM) for chord length distribution, and the two-point sine method (Two-PSM) for torsion angle distribution are adopted, respectively. Subsequently, the minimum rotational speed, under the rated wind speed and rated power, is taken as the optimization objective to establish the optimization model. The global flow field of Two-BWT is constructed based on CFD technology, and the characteristics of wind speed distribution and blade pressure distribution in the flow field are investigated. Finally, the CFD results are compared with the results of the BEM theory, and the consistency of the results also shows the feasibility of the design method.

One-bond 13C-13C spin-coupling constants in saccharides: a comparison of experimental and calculated values by density functional theory using solid-state 13C NMR and X-ray crystallography.

Methyl aldohexopyranosides were 13C-labeled at contiguous carbons, crystallized, and studied by single-crystal X-ray crystallography and solid-state 13C nuclear magnetic resonance (NMR) spectroscopy to examine the degree to which density functional theory (DFT) can calculate one-bond 13C-13C spin-coupling constants (1JCC) in saccharides with sufficient accuracy to permit their use in MA'AT analysis, a newly-reported hybrid DFT/NMR method that provides probability distributions of molecular torsion angles in solution (Zhang et al., J. Phys. Chem. B, 2017, 121, 3042-3058; Meredith et al., J. Chem. Inf. Model., 2022, 62, 3135-3141). Experimental 1JCC values in crystalline samples of the doubly 13C-labeled compounds were measured by solid-state 13C NMR and compared to those calculated from five different DFT models: (1) 1JCC values calculated from single structures identical to those observed in crystalline samples by X-ray crystallography (all atom refinement); (2) 1JCC values calculated from the single structures in (1) but after Hirshfeld atom refinement (HAR); (3) 1JCC values calculated from the single structures in (1) after DFT-optimization of hydrogen atoms only; and (4 and 5) 1JCC values calculated in rotamers of torsion angle θ2 (C1-C2-O2-O2H) or ω (C4-C5-C6-O6) from which either specific or generalized parameterized equations were obtained and used to calculate 1JCC values in the specific θ2 or ω rotamers observed in crystalline samples. Good qualitative agreement was observed between calculated 1JCC values and those measured by solid-state 13C NMR regardless of the DFT model, but in no cases were calculated 1JCC values quantitative, differing (over-estimated) on average by 4-5% from experimental values. These findings, and those reported recently from solution NMR studies (Tetrault et al., J. Phys. Chem. B 2022, 126, 9506-9515), indicate that improvements in DFT calculations are needed before calculated 1JCC values can be used directly as reliable constraints in MA'AT analyses of saccharides in solution.

One-Bond 13C-1H and 13C-13C Spin-Coupling Constants as Constraints in MA'AT Analysis of Saccharide Conformation.

MA'AT analysis uses ensembles of redundant experimental NMR spin-coupling constants, parametrized J-coupling equations obtained from density functional theory (DFT) calculations, and circular statistics to produce probability distributions of molecular torsion angles in solution and information on librational motions about these angles (Meredith et al., J. Chem. Info. Model. 2022, 62, 3135-3141). Current DFT methods give nearly quantitative two- and three-bond JHH, JCH, and 1JCC values for use in MA'AT analysis of saccharides. In contrast, the accuracy of DFT-calculated one-bond 1JCH and 1JCC values is more difficult to determine, preventing their use in MA'AT modeling. This report describes experimental and computational studies that address this problem using two approaches (Strategies 1 and 2). Differences [1JCHcalc - 1JCHexp] (Strategy 1) ranged from -1.2 to 2.5 Hz, giving an average difference of 0.8 ± 1.7 Hz. Percent differences ranged from -0.8% to 1.6%, giving an average % difference of 0.5 ± 1.1%. In comparison, [1JCHMA'AT - 1JCHexp] (Strategy 2) ranged from -1.8 to 0.2 Hz, giving an average difference of -1.2 ± 0.7 Hz. Percent differences ranged from -1.2% to 0.1%, giving an average % difference of -0.8 ± 0.5%. Strategy 1 gave an average difference of 2.1 Hz between calculated and experimental 1JCC values, with an average % difference of 5.1 ± 0.2%. Calculated 1JCC values were consistently larger than experimental values. Strategy 2 also gave calculated 1JCC values that were larger than the experimental values, with an average difference of 2.3 ± 0.6 Hz, and an average % difference of 5.6 ± 1.6%. The findings of both strategies are similar and indicate that 1JCH values in saccharides can be calculated nearly quantitatively, but 1JCC values appear to be consistently overestimated by ∼5% using current DFT methods.

Polymorphism and Perfection in Crystallization of Hard Sphere Polymers

We present results on polymorphism and perfection, as observed in the spontaneous crystallization of freely jointed polymers of hard spheres, obtained in an unprecedentedly long Monte Carlo (MC) simulation on a system of 54 chains of 1000 monomers. Starting from a purely amorphous configuration, after an initial dominance of the hexagonal closed packed (HCP) polymorph and a transitory random hexagonal close packed (rHCP) morphology, the system crystallizes in a final, stable, face centered cubic (FCC) crystal of very high perfection. An analysis of chain conformational characteristics, of the spatial distribution of monomers and of the volume accessible to them shows that the phase transition is caused by an increase in translational entropy that is larger than the loss of conformational entropy of the chains in the crystal, compared to the amorphous state. In spite of the significant local re-arrangements, as reflected in the bending and torsion angle distributions, the average chain size remains unaltered during crystallization. Polymers in the crystal adopt ideal random walk statistics as their great length renders local conformational details, imposed by the geometry of the FCC crystal, irrelevant.

Design of Ducted Fan Based on Optimal Circulation Distribution

The ducted fan lift system has been widely used in vertical takeoff and landing (VTOL) unmanned aerial vehicle (UAV). According to the overall design requirements of a VTOL UAV, based on the optimal circulation distribution condition without blade element drag and combined with strip theory, the blade torsion angle distribution and chord length distribution are given. The parameters of ducted fan are designed, and the preliminary design of ducted fan lift system of this UAV is completed. The aerodynamic characteristics of the isolated fan and the ducted fan are compared by numerical simulation method, and the thrust characteristics of the ducted fan at different flight speeds are calculated. The results show that the duct increases the induced velocity at the propeller. Compared with the isolated fan, the power load and hover efficiency of the ducted fan are increased by 36.8% and 36.3% respectively. The hovering efficiency of the ducted fan designed by this method reaches 83%, which meets the design requirements and proves the effectiveness of the design method.

Optimal transport technique to understand peptide conformations

Using Protein Data Bank (PDB), the distribution of backbone torsional angle for dipeptides and tripeptides has been obtained and analyzed in several past works. However, the more extended peptides distributions are difficult to obtain due to the data sparsity. In this paper, we introduce a technique based on Optimal Transport theory to understand peptide conformations. This technique renders a computational method to determine the multi-point distribution of the backbone torsional angles of the peptide. Applying this technique, we study tetrapeptide conformations, presenting a detailed analysis of tetrapeptides distributions composed of Ala and Gly amino acids, and compare it with PDB data. Our study shows that tetrapeptides such as AAAA, AAAG, AGAA, and GAAA prefer right-handed alpha-helix secondary structure formations and beta-turns in GGGG, GAGG, AAGG, and AAGA.

Research on Fan Operation Evaluation and Error State Judgment Relying on Improved Neural Network and Intelligent Computing

Fan, as the most commonly used mechanical equipment, is widely used. In order to solve the problem of fan bearing fault diagnosis, this paper analyzes the main factors affecting fan spindle speed and power generation in operation. The input and output parameters of the performance prediction model are determined. The performance prediction model of wind turbine is established by using generalized regression neural network, and the smoothing factor of GRNN is optimized by comparing the prediction accuracy of the model. Based on this model, the sliding data window method is used to calculate the residual evaluation index of wind turbine speed and power in real time. When the evaluation index continuously exceeds the pre-set threshold, the abnormal state of wind turbine can be judged. In order to obtain wind turbine blades with better aerodynamic performance, a blade aerodynamic performance optimization method based on quantum heredity is proposed. The B é zier curve control point is used as the design variable to represent the continuous chord length and torsion angle distribution of the blade, the blade shape optimization model aiming at the maximum power is established, and the quantum genetic algorithm is used to optimize the chord length and torsion angle of the blade under different constraints. The optimization results of quantum genetic algorithm and classical genetic algorithm are compared and analyzed. Under the same parameters and boundary conditions, the proposed blade aerodynamic optimization method based on quantum genetic optimization is better than the classical genetic optimization method, and can obtain better blade aerodynamic shape and higher wind energy capture efficiency. This method makes up for the shortcomings of traditional fault diagnosis methods, improves the recognition rate of fault types and the accuracy of fault diagnosis, and the diagnosis effect is good.

Spinning Molecules, Spinning Spins: Modulation of an Electron Spin Exchange Interaction in a Highly Anisotropic Hyperfine Field.

An investigation of spin and conformational dynamics in a series of symmetric Cu–Cu porphyrin dimer solutions is presented using electron paramagnetic resonance (EPR) spectroscopy. Previous spectral simulations focused on the isotropic exchange interaction (Javg) between the Cu centers. In this work, an additional line broadening parameter (Jmod) is explored in detail via variable temperature X-band EPR in liquid solution for several different structures. The Jmod phenomenon is due to fluctuations in the spin exchange interaction caused by conformational motion of the porphyrin planes. The Jmod parameter scales with the inverse of the rotational barriers that determine the Boltzmann-weighted torsional angle distribution between neighboring porphyrin planes. Arrhenius plots allow for extraction of the activation energies for rotation, which are 5.77, 2.84, and 5.31 kJ/mol for ethyne-bridged (porphinato)copper(II)-(porphinato)copper(II), butadiyne-bridged (porphinato)copper(II)-(porphinato)copper(II), and ethyne-bridged (porphinato)copper(II)-(porphinato)zinc(II)-(porphinato)copper(II) complexes, respectively. DFT calculations of these torsional barriers match well with the experimental results. This is the first report of a Jmod analysis within a highly anisotropic hyperfine field and demonstrates the utility of the theory for extraction of dynamic information.

A multiscale simulation of amorphous polystyrene

A multiscale simulation method to investigate amorphous polymeric materials for vinyl polymer was applied for glassy polystyrene (PS) with different tacticity. PS chains were coarse-grained and then mapped onto the second nearest neighbor diamond (2nnd) lattice incorporating short- and long-range interactions from the modified rotational isomeric state (RIS) model and the discretized Lennard-Jones (LJ) potential function, respectively. Bulk PS structures composed of 14 chains with 42 monomer units was generated and equilibrated on lattice Monte Carlo (MC) simulation. The on-lattice properties including molecular size, conformational statistics and chain dynamics were compared. The chain mobility of neat PS melts with different stereochemistry are qualitatively ordered as: iPS < aPS << sPS. There is no clear correlation for these relative diffusions with molecular size and chain stiffness but can possibly be related to the intermolecular contribution i.e. chain packing among neighboring chains. Next, fully atomistic amorphous PS models at the bulk density were obtained by the reverse-mapping procedure to convert the coarse-grained chains to recover the missing atoms. After energy minimization, molecular and material properties including torsional angle distribution, solubility parameter, radial distribution function and neutron scattering intensity are determined and compared for amorphous PS structures.