Prediction of the Photofading of Selected Derivatives of 5-(4-X-Phenylazo)-3-Cyano-1-(H or Ethyl)-6-Hydroxy-4-Methyl-2-Pyridone: Theoretical Studies, Comparison of AM1 and PM3 Methods

We analysed the photooxidation reaction in the electro-(1O2) and nucleophilic (O2•−) reaction of 2-pyridone azo derivatives. First, we calculated the energy (enthalpies) of tautomers formation, which is a measure of durability and the probability of their formation. We performed the light fastness calculations of the monoazopyridone dyes. Using the semi-empirical methods of quantum chemistry AM1 and PM3, the reactivity indicators of superdelocalisability (SrE(N)) and the electron density distribution in ground state on the highest occupied HOMO orbital and the lowest unoccupied excited state LUMO in 2-pyridone phenylazo derivatives were calculated. Superdelocalisability coefficients enable the stability to oxidising agents of various chemical molecules depending on the tautomeric forms in which they may occur. The results of the electron density calculations at the HOMO and LUMO boundary orbitals allow to determine the tendency to electrophilic attack with singlet oxygen 1O2 or nucleophilic attack of the superoxide anion O2•−on a specific atom in the molecule. The structure of the dyes was optimised with MM+, MD and AM1 or PM3 until a constant energy value was achieved with a convergence criterion of 0.01 kcal/mol.

Numerical modeling of fracture propagation of supercritical CO_(2)compound fracturing

The exploitation of shale gas is promising due to depletion of the conventional energy and intensification of the greenhouse effect.In this paper,we proposed a heat-fluid-solid coupling damage model of supercritical CO_(2)(SC-CO_(2))compound fracturing which is expected to be an efficient and environmentally friendly way to develop shale gas.The coupling model is solved by the finite element method,and the results are in good agreement with the analytical solutions and fracturing experiments.Based on this model,the fracture propagation characteristics at the two stages of compound fracturing are studied and the influence of pressurization rate,in situ stress,bedding angle,and other factors are considered.The results show that at the SC-CO_(2)fracturing stage,a lower pressurization rate is conducive to formation of the branches around main fractures,while a higher pressurization rate inhibits formation of the branches around main fractures and promotes formation of the main fractures.Both bedding and in situ stress play a dominant role in the fracture propagation.When the in situ stress ratio(δ_(x)/δ_(y))is 1,the presence of bedding can reduce the initiation pressure and failure pressure.Nevertheless,it will cause the fracture to propagate along the bedding direction,reducing the fracture complexity.In rocks without bedding,hydraulic fracturing has the lengthening and widening effects for SC-CO_(2)induced fracture.In shale,fractures induced at the hydraulic fracturing stage are more likely to be dominated by in situ stresses and have a shorter reorientation radius.Therefore,fracture branches propagating along the maximum principal stress direction may be generated around the main fractures induced by SC-CO_(2)at the hydraulic fracturing stage.When the branches converge with the main fractures,fracture zones are easily formed,and thus the fracture complexity and damage area can be significantly increased.The results are instructive for the design and application of SC-CO_(2)compound fracturing.

Numerical manifold method for thermo-mechanical coupling simulation of fractured rock mass

As a calculation method based on the Galerkin variation,the numerical manifold method(NMM)adopts a double covering system,which can easily deal with discontinuous deformation problems and has a high calculation accuracy.Aiming at the thermo-mechanical(TM)coupling problem of fractured rock masses,this study uses the NMM to simulate the processes of crack initiation and propagation in a rock mass under the influence of temperature field,deduces related system equations,and proposes a penalty function method to deal with boundary conditions.Numerical examples are employed to confirm the effectiveness and high accuracy of this method.By the thermal stress analysis of a thick-walled cylinder(TWC),the simulation of cracking in the TWC under heating and cooling conditions,and the simulation of thermal cracking of the SwedishÄspöPillar Stability Experiment(APSE)rock column,the thermal stress,and TM coupling are obtained.The numerical simulation results are in good agreement with the test data and other numerical results,thus verifying the effectiveness of the NMM in dealing with thermal stress and crack propagation problems of fractured rock masses.

Three-dimensional acoustic propagation model for shallow waters based on an indirect boundary element method

This work has a two-fold purpose.On the one hand,the theoretical formulation of a three-dimensional(3D)acoustic propagation model for shallow waters with a constant sound speed is presented,based on the boundary element method(BEM),which uses a half-space Green function instead of the more conventional free-space Green function.On the other hand,a numerical implementation is illustrated to explore the formulation in simple idealized cases,controlled by a few parameters,which provides necessary tests for the accuracy and performance of the model.The half-space Green's function,which has been previously used in scattering and diffraction,adds terms to the usual expressions of the integral operators without altering their continuity properties.Verifications against the wavenumber integration solution of the Pekeris waveguide suggest that the model allows an adequate prediction for the acoustic field.Likewise,numerical experiments in relation to the necessary mesh size for the description of the water-marine sediment interface lead to the conclusion that a transmission loss prediction with acceptable accuracy can be obtained with the use of a limited mesh around the desired evaluation region.

Modeling and Simulation of High Frequency Electromagnetics Wave Propagation on Vivaldi Antenna Using Finite Element Method

The simulation of the electromagnetic wave propagation plays an important role in predicting the performance of wireless transmission and communication systems. This research paper performs a numerical simulation using the finite element method (FEM) to study electromagnetic propagation through both conductive and dielectric media. The simulations are made using the COMSOL Multiphysics software which notably implements the finite element method. The microwave is produced by a Vivaldi antenna at the respective frequencies of 2.6 and 5 GHz and the propagation equation is formulated from Maxwell’s equations. The results obtained show that in the air, strong electric fields are observed in the slot and the micro-strip line for the two frequencies, they are even greater when the wave propagates in the glass and very weak for the copper. The 3D evolutions of the wave in air and glass present comparable values at equal frequencies, the curves being more regular in air (dielectric). The radiation patterns produced for air and glass are directional, with a large main lobe, which is narrower at 5 GHz. For copper, the wave propagation is quite uniform in space, and the radiation patterns show two main lobes with a much larger size at 2.6 GHz than at 5 GHz. The propagation medium would therefore influence the range of values of the gain of the antenna.

Effect mechanism of seepage force on the hydraulic fracture propagation

The flow of fluid through the porous matrix of a reservoir rock applies a seepage force to the solid rock matrix.Although the seepage force exerted by fluid flow through the porous matrix of a reservoir rock has a notable influence on rock deformation and failure,its effect on hydraulic fracture(HF)propagation remains ambiguous.Therefore,in this study,we improved a traditional fluid–solid coupling method by incorporating the role of seepage force during the fracturing fluid seepage,using the discrete element method.First,we validated the simulation results of the improved method by comparing them with an analytical solution of the seepage force and published experimental results.Next,we conducted numerical simulations in both homogeneous and heterogeneous sandstone formations to investigate the influence of seepage force on HF propagation.Our results indicate that fluid viscosity has a greater impact on the magnitude and extent of seepage force compared to injection rate,and that lower viscosity and injection rate correspond to shorter hydraulic fracture lengths.Furthermore,seepage force influences the direction of HF propagation,causing HFs to deflect towards the side of the reservoir with weaker cementation and higher permeability.

Fracture propagation and evolution law of indirect fracturing in the roof of broken soft coal seams

Indirect fracturing in the roof of broken soft coal seams has been demonstrated to be a feasible technology.In this work,the No.5 coal seam in the Hancheng block was taken as the research object.Based on the findings of true triaxial hydraulic fracturing experiments and field pilot under this technology and the cohesive element method,a 3D numerical model of indirect fracturing in the roof of broken soft coal seams was established,the fracture morphology propagation and evolution law under different conditions was investigated,and analysis of main controlling factors of fracture parameters was conducted with the combination weight method,which was based on grey incidence,analytic hierarchy process and entropy weight method.The results show that“士”-shaped fractures,T-shaped fractures,cross fractures,H-shaped fractures,and“干”-shaped fractures dominated by horizontal fractures were formed.Different parameter combinations can form different fracture morphologies.When the coal seam permeability is lower and the minimum horizontal principal stress difference between layers and fracturing fluid injection rate are both larger,it tends to form“士”-shaped fractures.When the coal seam permeability and minimum horizontal principal stress between layers and perforation position are moderate,cross fractures are easily generated.Different fracture parameters have different main controlling factors.Engineering factors of perforation location,fracturing fluid injection rate and viscosity are the dominant factors of hydraulic fracture shape parameters.This study can provide a reference for the design of indirect fracturing in the roof of broken soft coal seams.

Modelling of debris-flow susceptibility and propagation: a case study from Northwest Himalaya

The geological and geographical position of the Northwest Himalayas makes it a vulnerable area for mass movements particularly landslides and debris flows. Mass movements have had a substantial impact on the study area which is extending along Karakorum Highway(KKH) from Besham to Chilas. Intense seismicity, deep gorges, steep terrain and extreme climatic events trigger multiple mountain hazards along the KKH, among which debris flow is recognized as the most destructive geohazard. This study aims to prepare a field-based debris flow inventory map at a regional scale along a 200 km stretch from Besham to Chilas. A total of 117 debris flows were identified in the field, and subsequently, a point-based debris-flow inventory and catchment delineation were performed through Arc GIS analysis. Regional scale debris flow susceptibility and propagation maps were prepared using Weighted Overlay Method(WOM) and Flow-R technique sequentially. Predisposing factors include slope, slope aspect, elevation, Topographic Roughness Index(TRI), Topographic Wetness Index(TWI), stream buffer, distance to faults, lithology rainfall, curvature, and collapsed material layer. The dataset was randomly divided into training data(75%) and validation data(25%). Results were validated through the Receiver Operator Characteristics(ROC) curve. Results show that Area Under the Curve(AUC) using WOM model is 79.2%. Flow-R propagation of debris flow shows that the 13.15%, 22.94%, and 63.91% areas are very high, high, and low susceptible to debris flow respectively. The propagation predicated by Flow-R validates the naturally occurring debris flow propagation as observed in the field surveys. The output of this research will provide valuable input to the decision makers for the site selection, designing of the prevention system, and for the protection of current infrastructure.

The Boundary Element Method for Ordinary State-Based Peridynamics

The peridynamics(PD),as a promising nonlocal continuum mechanics theory,shines in solving discontinuous problems.Up to now,various numerical methods,such as the peridynamic mesh-free particlemethod(PD-MPM),peridynamic finite element method(PD-FEM),and peridynamic boundary element method(PD-BEM),have been proposed.PD-BEM,in particular,outperforms other methods by eliminating spurious boundary softening,efficiently handling infinite problems,and ensuring high computational accuracy.However,the existing PD-BEM is constructed exclusively for bond-based peridynamics(BBPD)with fixed Poisson’s ratio,limiting its applicability to crack propagation problems and scenarios involving infinite or semi-infinite problems.In this paper,we address these limitations by introducing the boundary element method(BEM)for ordinary state-based peridynamics(OSPD-BEM).Additionally,we present a crack propagationmodel embeddedwithin the framework ofOSPD-BEM to simulate crack propagations.To validate the effectiveness of OSPD-BEM,we conduct four numerical examples:deformation under uniaxial loading,crack initiation in a double-notched specimen,wedge-splitting test,and threepoint bending test.The results demonstrate the accuracy and efficiency of OSPD-BEM,highlighting its capability to successfully eliminate spurious boundary softening phenomena under varying Poisson’s ratios.Moreover,OSPDBEMsignificantly reduces computational time and exhibits greater consistencywith experimental results compared to PD-MPM.

A sub-grid scale model for Burgers turbulence based on the artificial neural network method

The present study proposes a sub-grid scale model for the one-dimensional Burgers turbulence based on the neuralnetwork and deep learning method.The filtered data of the direct numerical simulation is used to establish thetraining data set,the validation data set,and the test data set.The artificial neural network(ANN)methodand Back Propagation method are employed to train parameters in the ANN.The developed ANN is applied toconstruct the sub-grid scale model for the large eddy simulation of the Burgers turbulence in the one-dimensionalspace.The proposed model well predicts the time correlation and the space correlation of the Burgers turbulence.

A modified stochastic finite-fault method for estimating strong ground motion:Validation and application

We developed a modified stochastic finite-fault method for estimating strong ground motions.An adjustment to the dynamic corner frequency was introduced,which accounted for the effect of the location of the subfault relative to the hypocenter and rupture propagation direction,to account for the influence of the rupture propagation direction on the subfault dynamic corner frequency.By comparing the peak ground acceleration(PGA),pseudo-absolute response spectra acceleration(PSA,damping ratio of 5%),and duration,the results of the modified and existing methods were compared,demonstrating that our proposed adjustment to the dynamic corner frequency can accurately reflect the rupture directivity effect.We applied our modified method to simulate near-field strong motions within 150 km of the 2008 MW7.9 Wenchuan earthquake rupture.Our modified method performed well over a broad period range,particularly at 0.04-4 s.The total deviations of the stochastic finite-fault method(EXSIM)and the modified EXSIM were 0.1676 and 0.1494,respectively.The modified method can effectively account for the influence of the rupture propagation direction and provide more realistic ground motion estimations for earthquake disaster mitigation.

Configuration of propagator method for calculation of electron velocity distribution function in gas under crossed electric and magnetic fields

This paper presents a self-contained description on the configuration of propagator method(PM)to calculate the electron velocity distribution function(EVDF) of electron swarms in gases under DC electric and magnetic fields crossed at a right angle. Velocity space is divided into cells with respect to three polar coordinates v,θ and f. The number of electrons in each cell is stored in three-dimensional arrays. The changes of electron velocity due to acceleration by the electric and magnetic fields and scattering by gas molecules are treated as intercellular electron transfers on the basis of the Boltzmann equation and are represented using operators called the propagators or Green’s functions. The collision propagator, assuming isotropic scattering, is basically unchanged from conventional PMs performed under electric fields without magnetic fields. On the other hand, the acceleration propagator is customized for rotational acceleration under the action of the Lorentz force. The acceleration propagator specific to the present cell configuration is analytically derived. The mean electron energy and average electron velocity vector in a model gas and SF6 were derived from the EVDF as a demonstration of the PM under the Hall deflection and they were in a fine agreement with those obtained by Monte Carlo simulations. A strategy for fast relaxation is discussed, and extension of the PM for the EVDF under AC electric and DC/AC magnetic fields is outlined as well.

Elastic one-return boundary element method and hybrid elastic thin-slab propagator for strong-contrast media with sharp boundaries

In this paper, we developed the theory and algorithm of an elastic one-way boundary element method（BEM） and a corresponding hybrid elastic thin-slab propagator for earth media with sharp boundaries between strong contrast media. This approach can takes the advantage of accurate boundary condition of BEM and completely overcomes the weak contrast limitation of the perturbationtheory based one-way operator approach. The one-way BEM is a smooth boundary approximation, which avoids huge matrix operations in exact full BEM. In addition, the one-way BEM can model the primary-only transmitted and reflected waves and therefore is a valuable tool in elastic imaging and inversion. Through numerical tests for some simple models,we proved the validity and efficiency of the proposed method.

Propagation and Coalescence of Blast-Induced Cracks in PMMA Material Containing an Empty Circular Hole Under Delayed Ignition Blasting Load by Using the Dynamic Caustic Method

In this paper,dynamic caustic method is applied to analyze the blast-induced crack propagation and distribution of the dynamic stress field around an empty circular hole in polymethyl methacrylate(PMMA)material under delayed ignition blasting loads.The following experimental results are obtained.(1)In directional-fracture-controlled blasting,the dynamic stress intensity factors(DSIFs)and the propagation paths of the blast-induced cracks are obviously influenced by the delayed ignition.(2) The circular hole situated between the two boreholes poses a strong guiding effect on the coelesence of the cracks,causing them to propagate towards each other when cracks are reaching the circular hole area.(3)Blast-induced cracks are not initiated preferentially because of the superimposed effect from the explosive stress waves on the cracking area.(4) By using the scanning electron microscopy(SEM)method,it is verified that the roughness of crack surfaces changes along the crack propagation paths.

PARTITION OF UNITY FINITE ELEMENT METHOD FOR SHORT WAVE PROPAGATION IN SOLIDS

A partition of unity finite element method for numerical simulation of short wave propagation in solids is presented. The finite element spaces were constructed by multiplying the standard isoparametric finite element shape functions, which form a partition of unity, with the local subspaces defined on the corresponding shape functions, which include a priori knowledge about the wave motion equation in trial spaces and approximately reproduce the highly oscillatory properties within a single element. Numerical examples demonstrate the performance of the proposed partition of unity finite element in both computational accuracy and efficiency.

A modified domain reduction method for numerical simulation of wave propagation in localized regions

A modified domain reduction method(MDRM) that introduces damping terms to the original DRM is presented in this paper. To verify the proposed MDRM and compare the computational accuracy of these two methods, a numerical test is designed. The numerical results of the MDRM and DRM are compared using an extended meshed model. The results show that the MDRM significantly improved the computational accuracy of the DRM. Then, the MDRM is compared with two existing conventional methods, namely Liao's transmitting boundary and viscous-spring boundary with Liu's method. The MDRM shows its great advancement in computational accuracy, stability and range of applications. This paper also discusses the influence of boundary location on computational accuracy. It can be concluded that smaller models tend to have larger errors. By introducing two dimensionless parameters, φ_1 and φ_2, the rational distance between the observation point and the MDRM boundary is suggested. When φ_1 >2 or φ_2>13, the relative PGA error can be limited to 5%. In practice, the appropriate model size can be chosen based on these two parameters to achieve desired computational accuracy.

An extended displacement discontinuity method for analysis of stress wave propagation in viscoelastic rock mass

An extended displacement discontinuity method (EDDM) is proposed to analyze the stress wave propagation in jointed viscoelastic rock mass (VRM).The discontinuities in a rock mass are divided into two groups.The primary group with an average geometrical size larger than or in the same order of magnitude of wavelength of a concerned stress wave is defined as 'macro-joints',while the secondary group with a high density and relatively small geometrical size compared to the wavelength is known as 'micro-defects'.The rock mass with micro-defects is modeled as an equivalent viscoelastic medium while the macro-joints in the rock mass are modeled explicitly as physical discontinuities.Viscoelastic properties of a micro-defected sedimentary rock are obtained by longitudinally impacting a cored long sedimentary rod with a pendulum.Wave propagation coefficient and dynamic viscoelastic modulus are measured.The EDDM is then successfully employed to analyze the wave propagation across macro-joint in VRM.The effect of the rock viscosity on the stress wave propagation is evaluated by comparing the results of VRM from the presented EDDM with those of an elastic rock mass (ERM) from the conventional displacement discontinuity method (CDDM).The CDDM is a special case of the EDDM under the condition that the rock viscosity is ignored.Comparison of the reflected and transmitted waves shows that the essential rock viscosity has a significant effect on stress wave attenuation.When a short propagation distance of a stress wave is considered,the results obtained from the CDDM approximate to the EDDM solutions,however,when the propagation distance is sufficiently long relative to the wavelength,the effect of rock viscosity on the stress wave propagation cannot be ignored.

A new measurement method of crack propagation rate for brittle rock under THMC coupling condition

A new electrical method of conductive carbon-film(with waterproof and anticorrosion ability)was proposed to continuously measure crack propagation rate of brittle rock under THMC coupling condition.A self-designed coupling testing system was used to conduct THMC coupling fracture tests of the pre-cracked red sandstone specimens(where the temperature is only changed)by this new electrical method of conductive carbon-film.Calculation results obtained by the energy method coincide well with the test results.And the higher the temperature is,the earlier the crack is initiated and the larger the crack propagation rate and accelerated velocity are,which can prove the validity of the new electrical method.This new electrical method has advantages of continuously measuring crack propagation rate over the conventional electrical,optical and acoustic methods,and can provide important basis for safety assessment and cracking-arrest design of deep rock mass engineering.

Crack propagation simulation in brittle elastic materials by a phase field method

To overcome the difficulties of re-meshing and tracking the crack-tip in other computational methods for crack propagation simulations,the phase field method based on the minimum energy principle is introduced by defining a continuous phase field variable(x)∈[0,1]to characterize discontinuous cracks in brittle materials.This method can well describe the crack initiation and propagation without assuming the shape,size and orientation of the initial crack in advance.In this paper,a phase field method based on Miehe's approach[Miehe et al.,Comp.Meth.App.Mech.Eng.(2010)]is applied to simulate different crack propagation problems in twodimensional(2D),isotropic and linear elastic materials.The numerical implementation of the phase field method is realized within the framework of the finite element method(FEM).The validity,accuracy and efficiency of the present method are verified by comparing the numerical results with other reference results in literature.Several numerical examples are presented to show the effects of the loading type(tension and shear),boundary conditions,and initial crack location and orientation on the crack propagation path and force-displacement curve.Furthermore,for a single edge-cracked bi-material specimen,the influences of the loading type and the crack location on the crack propagation trajectory and force-displacement curve are also investigated and discussed.It is demonstrated that the phase field method is an efficient tool for the numerical simulation of the crack propagation problems in brittle elastic materials,and the corresponding results may have an important relevance for predicting and preventing possible crack propagations in engineering applications.

Accelerating the discontinuous Galerkin method for seismic wave propagation simulations using multiple GPUs with CUDA and MPI

We have successfully ported an arbitrary highorder discontinuous Galerkin method for solving the threedimensional isotropic elastic wave equation on unstructured tetrahedral meshes to multiple Graphic Processing Units （GPUs） using the Compute Unified Device Architecture （CUDA） of NVIDIA and Message Passing Interface （MPI） and obtained a speedup factor of about 28.3 for the single-precision version of our codes and a speedup factor of about 14.9 for the double-precision version. The GPU used in the comparisons is NVIDIA Tesla C2070 Fermi, and the CPU used is Intel Xeon W5660. To effectively overlap inter-process communication with computation, we separate the elements on each subdomain into inner and outer elements and complete the computation on outer elements and fill the MPI buffer first. While the MPI messages travel across the network, the GPU performs computation on inner elements, and all other calculations that do not use information of outer elements from neighboring subdomains. A significant portion of the speedup also comes from a customized matrix-matrix multiplication kernel, which is used extensively throughout our program. Preliminary performance analysis on our parallel GPU codes shows favorable strong and weak scalabilities.