Volumetric lattice Boltzmann method for pore-scale mass diffusionadvection process in geopolymer porous structures

Porous materials present significant advantages for absorbing radioactive isotopes in nuclear waste streams.To improve absorption efficiency in nuclear waste treatment,a thorough understanding of the diffusion-advection process within porous structures is essential for material design.In this study,we present advancements in the volumetric lattice Boltzmann method(VLBM)for modeling and simulating pore-scale diffusion-advection of radioactive isotopes within geopolymer porous structures.These structures are created using the phase field method(PFM)to precisely control pore architectures.In our VLBM approach,we introduce a concentration field of an isotope seamlessly coupled with the velocity field and solve it by the time evolution of its particle population function.To address the computational intensity inherent in the coupled lattice Boltzmann equations for velocity and concentration fields,we implement graphics processing unit(GPU)parallelization.Validation of the developed model involves examining the flow and diffusion fields in porous structures.Remarkably,good agreement is observed for both the velocity field from VLBM and multiphysics object-oriented simulation environment(MOOSE),and the concentration field from VLBM and the finite difference method(FDM).Furthermore,we investigate the effects of background flow,species diffusivity,and porosity on the diffusion-advection behavior by varying the background flow velocity,diffusion coefficient,and pore volume fraction,respectively.Notably,all three parameters exert an influence on the diffusion-advection process.Increased background flow and diffusivity markedly accelerate the process due to increased advection intensity and enhanced diffusion capability,respectively.Conversely,increasing the porosity has a less significant effect,causing a slight slowdown of the diffusion-advection process due to the expanded pore volume.This comprehensive parametric study provides valuable insights into the kinetics of isotope uptake in porous structures,facilitating the development of porous materials for nuclear waste treatment applications.

Effect of forced lamina flow on microsegregation simulated by phase field method quantitatively

The influence of supercooled melt forced lamina flow on microsegregation was investigated. The concentration distribution at solid-liquid boundary of binary alloy Ni-Cu was simulated using phase field model coupled with flow field. The microsegregation, concentration maximum value, boundary thickness of concentration near upstream dendrite and normal to flow dendrite, and downstream dendrite were studied quantitatively in the case of forced lamia flow. The simulation results show that solute field and flow field interact complexly. Compared with melt without flow, in front of upstream dendrite tip, the concentration boundary thickness is the lowest and the concentration maximum value is the smallest for melt with flow. However, in front of downstream dendrite tip, the results are just the opposite. The zone of poor Cu in upstream dendrite where is the most severely microsegregation and shrinkage cavity is wider and the concentration is lower for melt with flow than that without flow.

Ageing process of pre-precipitation phase in Ni_(0.75)Al_(0.05)Fe_(0.2) alloy based on phase field method

By utilizing phase field method combined with analysis on free energy and interatomic potentials, pre-precipitation phase formation and transformation process of Ni0.75Al0.05Fe0.2 alloy in early precipitation stage during the ageing process under 1 000 K were studied. And free energy, microstructures, compositions and volume fractions of pre-precipitation phase and equilibrium phase were analyzed. The simulation results indicate that nonstoichiometric Llo pre-precipitation phase formed first, and then would gradually transform into L12 equilibrium phase. It is discovered that the phase transformation process was closely related to free energy and interatomic potentials. Additionally, it is revealed that free energy of Llo pre-precipitation phase was higher and interatomic potential was smaller than that of L12 equilibrium phase. Therefore, it is concluded that Llo phase was unstable, and phase transformation would occur to L12 which was more stable.

Phase field method simulation of faceted dendrite growth with arbitrary symmetries

A numerical simulation based on a regularized phase field model is developed to describe faceted dendrite growth morphology. The effects of mesh grid, anisotropy, supersaturation and fold symmetry on dendrite growth morphology were investigated, respectively. These results indicate that the nucleus grows into a hexagonal symmetry faceted dendrite. When the mesh grid is above 640×640, the size has no much effect on the shape. With the increase in the anisotropy value, the tip velocities of faceted dendrite increase and reach a balance value, and then decrease gradually. With the increase in the supersaturation value, crystal evolves from circle to the developed faceted dendrite morphology. Based on the Wulff theory and faceted symmetry morphology diagram, the proposed model was proved to be effective, and it can be generalized to arbitrary crystal symmetries.

Frost heaving and crack initiation characteristics of tunnel rock mass in cold regions under low-temperature degradation

Water freezing in rock fractures causes volumetric expansion and fracture development through frost heaving.This study introduces a novel analytical model to investigate how uneven freezing force and surrounding rock pressure influence fracture initiation,based on mass conservation,elasticity,and water-ice phase transition principles.A model for rock fracture initiation considering freezing temperature,uneven freezing expansion,in-situ stress,and lateral pressure was proposed based on fracture mechanics.Equations for stress intensity factors were developed and validated using the phase field method.The effects of rock elastic modulus anisotropy and critical fracture energy density on fracture initiation were also discussed.The results show that the values of KI and KII exhibit an upward trend as the freezing temperature,uneven expansion,in-situ stress,and lateral pressure increase.The uneven freezing expansion has the most significant influence on KI and KII values among these parameters.As the uneven freezing expansion coefficient increases to 0.5,the fracture initiation mode shifts from tensile fracture to shear fracture.As the lateral pressure coefficient increases to 1,the fracture initiation mode shifts from tensile fracture to shear fracture.Rock elastic modulus anisotropy causes fractures to propagate in a clockwise direction,forming a'butterfly'pattern.Critical fracture energy density an isotropy causes counterclockwise deviation in propagation direction,resulting in branching paths and an'H'-shaped pattern.

Four-channel catalytic micro-reactor based on alumina hollow fiber membrane for efficient catalytic oxidation of CO

The traditional automotive catalytic converter using commercial ceramic honeycomb carriers has many problems such as high back pressure,low engine efficiency,and high usage of precious metals.This study proposes a four-channel catalytic micro-reactor based on alumina hollow fiber membrane,which uses phase inversion method for structural molding and regulation.Due to the advantages of its carrier,it can achieve lower ignition temperature under low noble metal loading.With Pd/CeO_(2) at a loading rate of 2.3%(mass),the result showed that the reaction ignition temperature is even less than 160℃,which is more than 90℃ lower than the data of commercial ceramic substrates under similar catalyst loading and airspeed conditions.The technology in turn significantly reduces the energy consumption of the reaction.And stability tests were conducted under constant conditions for 1000 h,which proved that this catalytic converter has high catalytic efficiency and stability,providing prospects for the design of innovative catalytic converters in the future.

Paraelectric Doping Simultaneously Improves the Field Frequency Adaptability and Dielectric Properties of Ferroelectric Materials:A Phase-Field Study

Recent years,the polarization response of ferroelectrics has been entirely studied.However,it is found that the polarization may disappear gradually with the continually applied of electric field.In this paper,taking K0.48Na0.52NbO3(KNN)as an example,it was demonstrated that the residual polarization began to decrease when the electric field frequency increased to a certain extent using a phase-field methods.The results showed that the content of out-of-plane domains increased first and then decreased with the increase of applied electric field frequency,the maximum polarization disappeared at high frequencies,and the hysteresis loop became elliptical.In order to further study the abnormal changes of hysteresis loops of ferroelectrics under high electric field frequency,we analyzed the hysteresis loop and dielectric response of solid solution 0.1SrTiO_(3)-0.9K_(0.48)Na_(0.52)NbO_(3).It was found that the doped hysteresis loop maintained its shape at higher frequency and the dielectric constant increased.This kind of doping has a higher field frequency adaptability,which has a key guiding role in improving the dielectric properties of ferroelectric thin films and expanding the frequency application range of ferroelectric nano memory。

Simulation of faceted dendrite growth of non-isothermal alloy in forced flow by phase field method

Numerical simulation based on a new regularized phase field model was presented to simulate the dendritic shape of a non-isothermal alloy with strong anisotropy in a forced flow. The simulation results show that a crystal nucleus grows into a symmetric dendrite in a free flow and into an asymmetry dendrite in a forced flow. As the forced flow velocity is increased, both of the promoting effect on the upstream arm and the inhibiting effects on the downstream and perpendicular arms are intensified, and the perpendicular arm tilts to the upstream direction. With increasing the anisotropy value to 0.14, all of the dendrite arms tip velocities are gradually stabilized and finally reach their relative saturation values. In addition, the effects of an undercooling parameter and a forced compound flow on the faceted dendrite growth were also investigated.

Anisotropic growth of multigrain in equiaxial solidification simulated with the phase field method

The phase field method has been mainly used to simulate the growth of a single crystal in the past. But polycrystalline materials predominate in engineering. In this work, a phase field model for multigrain solidification is developed, which takes into account the random crystallographic orientations of crystallites and preserves the rotational invariance of the free energy. The morphological evolution of equiaxial multigrain solidification is predicted and the effect of composition on transformation kinetics is studied. The numerical results indicate that due to the soft impingement of grains the Avrami exponent varies with the initial melt composition and the solidification fraction.

Solid-gas Phase Preparation Method for Porous Molybdenum Trioxide

A novel solid-gas reaction preparation technology was used to adjust the composition and microstructure of the composite crystal materials by changing the preparation parameters. Compared with the commonly used sol-gel method, acid base neutralization sedimentation method, hydrothermal method, and gas phase deposition method, the technology was relatively simplified and the elemental composition was controllable, without the use of openings and additives. A kind of multi-element composite porous metal oxide was obtained by pre-intercalation and decarburization. In order to increase the porosity of MoO3 material and promote the adsorption and diffusion of reactant molecules, the microstructure of MoO3 was studied. The preparation process of porous molybdenum trioxide by solid gas combination process was discussed, which provides an innovative idea for the design and preparation of new materials with a large specific surface area and other desirable properties.

Analysis on high-temperature oxidation and growth stress of iron-based alloy using phase field method

High-temperature oxidation is an important property to evaluate thermal protection materials. However, since oxidation is a complex process involving microstructure evolution, its quantitative analysis has always been a challenge. In this work, a phase field method （PFM） based on the thermodynamics theory is developed to simulate the oxidation behavior and oxidation induced growth stress. It involves microstructure evolution and solves the problem of quantitatively computational analysis for the oxidation behavior and growth stress. Employing this method, the diffusion process, oxidation performance, and stress evolution axe predicted for Fe-Cr-A1-Y alloys. The numerical results agree well with the experimental data. The linear relationship between the maximum growth stress and the environment oxygen concentration is found. PFM provides a powerful tool to investigate high-temperature oxidation in complex environments.

Numerical Simulations of Equiaxed Dendrite Growth Using Phase Field Method

Phase field method offers the prospect of being able to perform realistic numerical experiments on dendrite growth in a metallic system. In this paper, the equiaxed dendrite evolution during the solidification of a pure material was numerically simulated using the phase field model. The equiaxed dendrite growth in a two-dimensional square domain of undercooled melt (nickel) with four-fold anisotropy was simulated. The phase field model equations was solved using the explicit finite difference method on a uniform mesh. The formation of various equiaxed dendrite patterns was shown by a series of simulations, and the effect of anisotropy on equiaxed dendrite morphology was investigated.

A case study of multi-seam coal mine entry stability analysis with strength reduction method

In this paper,the advantage of using numerical models with the strength reduction method(SRM) to evaluate entry stability in complex multiple-seam conditions is demonstrated.A coal mine under variable topography from the Central Appalachian region is used as a case study.At this mine,unexpected roof conditions were encountered during development below previously mined panels.Stress mapping and observation of ground conditions were used to quantify the success of entry support systems in three room-and-pillar panels.Numerical model analyses were initially conducted to estimate the stresses induced by the multiple-seam mining at the locations of the affected entries.The SRM was used to quantify the stability factor of the supported roof of the entries at selected locations.The SRM-calculated stability factors were compared with observations made during the site visits,and the results demonstrate that the SRM adequately identifies the unexpected roof conditions in this complex case.It is concluded that the SRM can be used to effectively evaluate the likely success of roof supports and the stability condition of entries in coal mines.

Optical simulation of in-plane-switching blue phase liquid crystal display using the finite-difference time-domain method

The finite-difference time-domain method is used to simulate the optical characteristics of an in-plane switching blue phase liquid crystal display.Compared with the matrix optic methods and the refractive method,the finite-difference timedomain method,which is used to directly solve Maxwell＇s equations,can consider the lateral variation of the refractive index and obtain an accurate convergence effect.The simulation results show that e-rays and o-rays bend in different directions when the in-plane switching blue phase liquid crystal display is driven by the operating voltage.The finitedifference time-domain method should be used when the distribution of the liquid crystal in the liquid crystal display has a large lateral change.

A new fully quantum-mechanical method used to calculate the collisional broadening coefficients and shift coefficients of Rb D_1 lines perturbed by noble gases He and Ar

In this work, a new full quantum method is proposed to calculate the broadening and shift coefficients of the D1 line in neutral collision. Based on the variable phase approach and Baranger theory, this method calculates the scattering phase shift instead of scattering matrix elements in order to simplify the calculation. As an illustration, this method is used to calculate the broadening and shift coefficients of the absorption lines of alkali metal atom Rb, as it collides with buffer gas He and Ar, in a temperature range from 150 K to 800 K. With a comparison with other calculations and experiment measurements, the reasonable agreements in all cases demonstrate the validity and simplicity of this method.

Preparation of High-Quality Poly-Si Films by a Solid Phase Crystallizing Method

A solid phase crystallizing method has been developed to grow a Si crystal at tem-peratures as low as 550 ℃. Using this method, a high-quality thin-film polycrystalline silicon (Poly-Si) was obtained. The largest grain size, examined with X-ray diffraction spectroscopy and scanning electron microscopy images of recrystallized samples, is approximately 1 /μm for substrate temperature at 300 ℃ and annealed at 550℃ for 3 hours.

Temporally Modulated Phase Retrieval Method for Weak Temporal Phase Measurement of Laser Pulses

We propose a simple iterative algorithm based on a temporally movable phase modulation process to retrieve the weak temporal phase of laser pulses. This unambiguous method can be used to achieve a high accuracy and to simultaneously measure the weak temporal phase and temporal profile of pulses, which are almost transform- limited. A detailed analysis shows that this iterative method has valuable potential applications in the charac- terization of pulses with weak temporal phase.

A sensitive method of determining optic axis azimuth based on laser feedback

A sensitive method to determine the optic axis azimuth of the birefringence element is presented, which is based on laser feedback. The phase difference between the two intensities in birefringence feedback changes with the angle between the optic axis of the birefringence element and laser original polarization. The phase difference is highly sensitive to the relative position of the optic axis and the laser original polarization. This method is used to highly precisely determine the optic axis azimuth, and is able to distinguish between the fast axis and the slow axis of the birefringence element. Theoretical analysis and experimental results are both demonstrated.

Set Programming Method and Performance Improvement of Phase Change Random Access Memory Arrays

A novel slow-down set waveform is proposed to improve the set performance and a 1 kb phase change random access memory chip fabricated with a 13nm CMOS technology is implemented to investigate the set performance by different set programming strategies based on this new set pulse. The amplitude difference （I1 - I2） of the set pulse is proved to be a crucial parameter for set programming. We observe and analyze the cell characteristics with different I1 - I2 by means of thermal simulations and high-resolution transmission electron microscopy, which reveal that an incomplete set programming will occur when the proposed slow-down pulse is set with an improperly high I1 - I2. This will lead to an amorphous residue in the active region. We also discuss the programming method to avoid the set performance degradations.