Structure and Properties of Hydrotalcite Using Electrostatic Potential Energy Model

hydrotalcites 的静电的势能模型基于晶体学的理论。MgAl-hydrotalcites 的 anionic 势能，与 20 层和 2107 个阴离子每层，是计算，并且 hydrotalcites 的 anionic 稳定性被调查。在邻近的阴离子之间的层和距离的费用密度与艾尔 3+=(Mg2++ 艾尔 3+) 的臼齿的比率变化了。Anionic 势能取决于阴离子的费用和尺寸。计算结果与热稳定性和报导的离子交换能力仍然保持一致。这个模型能预言 hydrotalcites 的 anionic 稳定性。

Dynamical energy equipartition of the Toda model with additional on-site potentials

We study the dynamical energy equipartition properties in the integrable Toda model with additional uniform or disordered on-site energies by extensive numerical simulations. The total energy is initially equidistributed among some of the lowest frequency linear modes. For the Toda model with uniform on-site potentials, the energy spectrum keeps its profile nearly unchanged in a relatively short time scale. On a much longer time scale, the energies of tail modes increase slowly with time. Energy equipartition is far away from being attached in our studied time scale. For the Toda model with disordered on-site potentials, the energy transfers continuously to the high frequency modes and eventually towards energy equipartition. We further perform a systematic study of the equipartition time teq depending on the energy density ε and the nonlinear parameter α in the thermodynamic limit for the Toda model with disordered on-site potentials. We find teq∝ （1/ε）^a（1/α）^b, where b≈ 2a. The values of a and b are increased when increasing the strengths of disordered on-site potentials or decreasing the number of initially excited modes.

Numerical simulation of dense particle-gas two-phase flow using the minimal potential energy principle

A simulation method of dense particle-gas two-phase flow has been developed. The binding force is introduced to present the impact of particle clustering and its expression is deduced according to the principle of minimal potential energy. The cluster collision, break-up and coalescence models are proposed based on the assumption that the particle cluster are treated as one discrete phase. These models are used to numerically study the two-phase flow field in a circulating fluidized bed （CFB）. Detailed results of the cluster structure, cluster size, particle volume fraction, gas velocity, and particle velocity are obtained. The correlation between the simulation results and experimental data justifies that these models and algorithm are reasonable, and can be used to efficiently study the dense particle-gas two-phase flow.

A unified stochastic damage model for concrete based on multi-scale energy dissipation analysis

This work proposes a unified damage model for concrete within the framework of stochastic damage mechanics. Based on the micro-meso stochastic fracture model(MMSF), the nonlinear energy dissipation process of the microspring from nanoscale to microscale is investigated. In nanoscale, the rate process theory is adopted to describe the crack growth rate;therefore, the corresponding energy dissipation caused by a representative crack propagation can be obtained. The scale gap from nanoscale to microscale is bridged by a crack hierarchy model. Thus, the total energy dissipated by all cracks from the nanoscale to the microscale is gained. It is found that the fracture strain of the microspring can be derived from the above multi-scale energy dissipation analysis. When energy dissipation is regarded as some microdamage to the microspring, the constitutive law of the microspring is no longer linearly elastic, as previously assumed. By changing the expression of the damage evolution law from fracture strain to energy dissipation threshold, the new damage evolution model is derived. The proposed model can not only replicate the original static model but also extend to cases of rate dependence. By deriving the fracture strain under different strain rates, the rate sensitivity of concrete materials can be reflected. The model parameters can be conveniently obtained by identifying them with experimental data. Finally, several numerical examples are presented to verify the proposed model.

MICROMECHANICAL DAMAGE MODEL FOR ROCKS AND CONCRETES SUBJECTED TO COUPLED TENSILE AND SHEAR STRESSES

Based on the analysis of the deformation in an infinite isotropic elastic matrix with an embedded elliptic crack under far field coupled tensile and shear stresses, the energy release rate and a mixed fracture criterion are obtained using an energy balance approach. The additional compliance tensor induced by a single opening elliptic microcrack in a representative volume element is derived, and the effect of microcracks with random orientations is analyzed with the Taylor＇s scheme by introducing an appropriate probability density function. A micromechanical damage model for rocks and concretes is obtained and is verified with experimental results.

An Elastoplastic Damage Constitutive Model for Concrete

An elastoplastic damage constitutive model to simulate nonlinear behavior of concrete is presented. Similar to traditional plastic theory, the irreversible deformation is modeled in effective stress space. In order to better describe different stiffness degradation mechanisms of concrete under tensile and compressive loading conditions, two damage variables, i.e., tension and compression are introduced, to quantitatively evaluate the degree of deterioration of concrete structure. The rate dependent behavior is taken into account, and this model is derived firmly in the framework of irreversible thermodynamics. Fully implicit backward-Euler algorithm is suggested to perform constitutive integration. Numerical results of the model accord well with the test results for specimens under uniaxial tension and compression, biaxial loading and triaxial loading. Failure processes of double-edge-notched （DEN） specimen are also simulated to further validate the proposed model.

A micromechanical damage model for rocks and concretes under triaxial compression

Based on analysis of deformation in an infinite isotropic elastic matrix containing an embedded elliptic crack, subject to far field triaxial compressive stress, the energy release rate and a mixed fracture criterion are obtained by using an energy balance approach. The additional compliance tensor induced by a single closed elliptic microcrack in a representative volume element and its in-plane growth is derived. The additional compliance tensor induced by the kinked growth of the elliptic microcrack is also obtained. The effect of the microcracks, randomly distributed both in geometric characteristics and orientations, is analyzed with the Taylor＇s scheme by introducing an appropriate probability density function. A micromechanical damage model for rocks and concretes under triaxial compression is obtained and experimentally verified.

Ground state properties and potential energy surfaces of 270Hs from multidimensionally-constrained relativistic mean field model

We study the ground state properties,potential energy curves and potential energy surfaces of the superheavy nucleus 270Hs by using the multidimensionally-constrained relativistic mean-field model with the efFective interaction PC-PK1.The binding energy,size and shape as well as single particle shell structure corresponding to the ground state of this nucleus are obtained.270Hs is well deformed and exhibits deformed doubly magic feature in the single neutron and proton level schemes.One-dimensional potential energy curves and two-dimensional potential energy surfaces are calculated for 270Hs with various spatial symmetries imposed.We investigate in detail the effects of the reflection asymmetric and tri axial distortions on the fission barrier and fission path of 270Hs.When the axial symmetry is imposed,the reflection symmetric and reflection asymmetric fission barriers both show a double-hump structure and the former is highe匚However,when tri axial shapes are allowed the reflection symmetric barrier is lowered very much and then the reflection symmetric fission path becomes favorable.

Influence of octupole deformation and orientation on the potential energy surface in the di-nuclear system model

The nuclear and Coulomb potentials between deformed nuclei with octupole deformations and arbitrary orientations are evaluated numerically. The effects of the octupole deformation on the potential between nuclei and the potential energy surface （PES） used in the description of the production of super-heavy nuclei （SHN） by heavy-ion fusion reactions are investigated in the di-nuclear system model. It is found that the nuclear octupole deformation significantly changes the shape of the PES, which may influence the fusion probability of the SHN. Also, PESs in the tip-belly and belly-belly cases are investigated. Finally, the quasi-fission barriers in the tip-tip and belly-belly cases are evaluated. It is found that the quasi-fission barriers of the belly-belly case are generally larger than those of the tip-tip case.

Nonlinear damage model for seismic damage assessment of reinforced concrete frame members and structures

A nonlinear damage model based on the combination of deformation and hysteretic energy and its validation with experiments are presented.Also,a combination parameter is defined to consider the mutual effect of deformation and hysteretic energy for different types of components in different loading stages.Four reinforced concrete (RC) columns are simulated and analyzed using the nonlinear damage model.The results indicate that the damage evolution evaluated by the model agrees well with the experimental phenomenon.Furthermore,the seismic damage evolution of a six-story RC frame was analyzed,revealing four typical failure modes according to the interstory drift distribution of the structure;the damage values calculated using the nonlinear damage model agree well with the four typical failure modes.

Construction of Energy-Optimal Smooth Monophasic Defibrillation Pulse Waveforms Using Cardiomyocyte Membrane Model

The goal is to help create smooth energy-optimal monophasic pulse waveforms for defibrillation using the Luo-Rudy cardiomyocyte membrane computer model. The waveforms were described with the help of the piecewise linear function. Each line segment provides a transition from one present level of the transmembrane potential to the next with a minimal energy value. The duration of the last segment was defined as a minimum duration at which an action potential occurs. Monophasic waveforms of segments 3, 10 and 29 were built using different increments of the transmembrane potential. The pulse energy efficiency was evaluated according to their threshold energy ratios in mA2·ms/cm4. There was virtually no difference between the threshold energy ratios of the three waveforms constructed and those of the previously studied energy-optimal half- sine waveform: 241 - 242 and 243 mA2·ms/cm4. The pulse waveform constructed is characterized by a low rise and fall as the duration of the rise is ~1.5 times longer than that of the fall. Conclusion: Energy-optimal smooth monophasic pulse waveforms have the same threshold energy ratio as the optimal half-sine one which was studied before. The latter is equivalent to the first phase of biphasic quasisinusoidal Gurvich-Venin pulse which has been used in Russia since 1972. Thus, the use of the Luo-Rudy cardiomyocyte membrane model appears to offer no possibilities for a substantial increase in the energy efficiency (threshold energy ratio reduction) of the classical monophasic defibrillation pulse waveforms.

DOMINANT PHYSICAL PROCESSES ASSOCIATED WITH PHASE DIFFERENCES BETWEEN SURFACE RAINFALL AND CONVECTIVE AVAILABLE POTENTIAL ENERGY

A lag correlation analysis is conducted with a 21-day TOGA COARE cloud-resolving model simulation data to identify the phase relation between surface rainfall and convective available potential energy (CAPE) and associated physical processes. The analysis shows that the maximum negative lag correlations between the model domain mean CAPE and rainfall occurs around lag hour 6. The minimum mean CAPE lags mean and convective rainfall through the vapor condensation and depositions,water vapor convergence,and heat divergence whereas it lags stratiform rainfall via the transport of hydrometeor concentration from convective regions to raining stratiform regions,vapor condensation and depositions,water vapor storage,and heat divergence over raining stratiform regions.

Theoretical Research on Scattering Resonance States of Reaction I＋HI（v=O）→IH（v＇=0）＋I： Partial Potential Energy Surface and One-dimensional Quantum Reactive Scattering Calculation

把最小的精力反应路径基于结合的震动的潜在的曲线，反应 I+HIIH+I 的部分势能表面在 QCISD (T) 被构造 // 有假潜力的 MP4SDQ 水平方法。并且散布回声的形成机制这声明反应很好与部分势能表面被解释。因为联合震动的模式和翻译模式，这反应的散布回声状态应该属于 Feshbach 回声。与一个维的方形的潜在的井模型，回声宽度和 I+HI (=0 ) IH 的一生一起(“ =0 )+I state-to-state 反应被计算，它最好解释 IHI 阴离子的解决高度的阀值 photodetachment 光谱学由 Neumark 等表现了……

Improvements to the statistical theoretical model for wave breaking based on the ratio of breaking wave kinetic and potential energy

An improvement was proposed for the statistical theory of breaking entrainment depth and surface whitecap coverage of real sea waves in this study.The ratio of the kinetic and potential energy was estimated on a theoretical level,and optimal constants were determined to improve the statistical theory model for wave breaking.We also performed a sensitivity test to the model constants.A comparison between the model and in situ observations indicated that the level of agreement was better than has been achieved in previous studies.

Astrophysical S-factor and reaction rate for 15N(p,γ)16O within the modified potential cluster model

We study radiative p^(15)N capture on the ground state of ^(16)O at stellar energies within the framework of a modified potential cluster model(MPCM)with forbidden states,including low-lying resonances.The investigation of the ^(15)N(p,γ0)^(16)O reaction includes the consideration of ^(3)S_(1) resonances due to E1 transitions and the contribution of the ^(3)P_(1) scattering wave in the p+^(15)N channel due to the ^(3)P_(1)→^(3)P_(0)M1 transition.We calculated the astrophysical low-energy S-factor,and the extrapolated S(0)turned out to be within 34.7−40.4 keV·b.The important role of the asymptotic constant(AC)for the ^(15)N(p,γ0)16O process with interfering ^(3)S_(1)(312)and ^(3)S_(1)(962)resonances is elucidated.A comparison of our calculation for the S-factor with existing experimental and theoretical data is addressed,and a reasonable agreement is found.The reaction rate is calculated and compared with the existing rates.It has negligible dependence on the variation of AC but shows a strong impact of the interference of ^(3)S_(1)(312)and ^(3)S_(1)(962)resonances in reference to the CNO Gamow windows,especially at low temperatures.We estimate the contribution of cascade transitions to the reaction rate based on the exclusive experimental data from Phys.Rev.C.85,065810(2012).The reaction rate enhancement due to the cascade transitions is observed from T_(9)>0.3 and reaches the maximum factor~1.3 at T_(9)=1.3.We present the Gamow energy window and a comparison of rates for radiative proton capture reactions ^(12)N(p,γ)^(13)O,^(13)N(p,γ)^(14)O,^(14)N(p,γ)^(15)O,and ^(15)N(p,γ)^(16)O obtained in the framework of the MPCM and provide the temperature windows,prevalence,and significance of each process.

Macro and micro mechanics behavior of granite after heat treatment by cluster model in particle flow code

In this paper, a cluster model in particle flow code was used to simulate granite specimens after heat treatment under uniaxial compression. The results demonstrated that micro-cracks are randomly distributed in the specimen when the temperature is below 300?C, and have partial coalescence when the temperature is up to 450?C, then form macro-cracks when the temperature is above 600?C. There is more inter-granular cracking than intra-granular cracking, and their ratio increases with increasing temperature.The micro-cracks are almost constant when the temperature decreases from 900?C to room temperature, except for quartz α–β phase transition temperature(573?C). The fracture evolution process is obviously affected by these cracks, especially at 600–900?C. Elevated temperature leads to easily developed displacement between the grains, and the capacity to store strain energy becomes weaker, corresponding to the plasticity of granite after heat treatment.

A thermo-mechanical damage constitutive model for deep rock considering brittleness-ductility transition characteristics

This paper developed a statistical damage constitutive model for deep rock by considering the effects of external load and thermal treatment temperature based on the distortion energy.The model parameters were determined through the extremum features of stress−strain curve.Subsequently,the model predictions were compared with experimental results of marble samples.It is found that when the treatment temperature rises,the coupling damage evolution curve shows an S-shape and the slope of ascending branch gradually decreases during the coupling damage evolution process.At a constant temperature,confining pressure can suppress the expansion of micro-fractures.As the confining pressure increases the rock exhibits ductility characteristics,and the shape of coupling damage curve changes from an S-shape into a quasi-parabolic shape.This model can well characterize the influence of high temperature on the mechanical properties of deep rock and its brittleness-ductility transition characteristics under confining pressure.Also,it is suitable for sandstone and granite,especially in predicting the pre-peak stage and peak stress of stress−strain curve under the coupling action of confining pressure and high temperature.The relevant results can provide a reference for further research on the constitutive relationship of rock-like materials and their engineering applications.

Mathematical modeling and analytical solution for stretching force of automatic feed mechanism

Load of an automatic feed mechanism is composed of the stretching force of feed belt at the entrance to lower flexible guidance and the friction force between feed belt and flexible guidance. A mathematical model for computing the load was presented. An optimization problem was formulated to determine the attitude of the flexible guidance based on the principle that the potential energy stored in the system was the minimum at the equilibrium. Then the friction force was obtained according to the attitude of guide leaves and the moving velocity of the feed belt and the friction factor. Consequently, the load of the automatic feed mechanism can be calculated. Finally, an example was given to compute the load when the horizontal and elevating firing angles of the automation were respectively 45° and 30°. The computing result can be a criterion to determine the designing parameters of automat.

Elastoplastic damage model for concrete based on consistent free energy potential

The aim of this study is to formulate an appropriate free energy potential for inelastic behavior of concrete and construct an elastoplastic damage model on a more rational basis.The concept of effective plastic energy storage rates is proposed,which are conjugate forces of hardening variables in an undamaged configuration.Then an analogy between the evolution of hardening variables and that of a plastic strain is used to postulate the formulation of plastic free energy.This formulation reflects the specific characteristics of a certain plasticity model,so it can serve well as a thermodynamic link between plasticity and damage.By combination of the general formulation of free energy with the double hardening plasticity theory and two-parameter damage expression,a thermodynamically well-founded elastoplastic damage model for concrete is constructed.The operator split algorithm is employed,and the numerical simulations agree well with a series of material tests.