Modeling time-dependent mechanical behavior of hard rock considering excavation-induced damage and complex 3D stress states

To investigate the long-term stability of deep rocks,a three-dimensional(3D)time-dependent model that accounts for excavation-induced damage and complex stress state is developed.This model comprises three main components:a 3D viscoplastic isotropic constitutive relation that considers excavation damage and complex stress state,a quantitative relationship between critical irreversible deformation and complex stress state,and evolution characteristics of strength parameters.The proposed model is implemented in a self-developed numerical code,i.e.CASRock.The reliability of the model is validated through experiments.It is indicated that the time-dependent fracturing potential index(xTFPI)at a given time during the attenuation creep stage shows a negative correlation with the extent of excavationinduced damage.The time-dependent fracturing process of rock demonstrates a distinct interval effect of the intermediate principal stress,thereby highlighting the 3D stress-dependent characteristic of the model.Finally,the influence of excavation-induced damage and intermediate principal stress on the time-dependent fracturing characteristics of the surrounding rocks around the tunnel is discussed.

Coupled thermo-hydro-mechanical simulation of CO2 enhanced gas recovery with an extended equation of state module for TOUGH2MP-FLAC3D

As one of the most important ways to reduce the greenhouse gas emission,carbon dioxide（CO2）enhanced gas recovery（CO2-EGR） is attractive since the gas recovery can be enhanced simultaneously with CO2sequestration.Based on the existing equation of state（EOS） module of TOUGH2 MP,extEOS7C is developed to calculate the phase partition of H2O-CO2-CH4-NaCl mixtures accurately with consideration of dissolved NaCI and brine properties at high pressure and temperature conditions.Verifications show that it can be applied up to the pressure of 100 MPa and temperature of 150℃.The module was implemented in the linked simulator TOUGH2MP-FLAC3 D for the coupled hydro-mechanical simulations.A simplified three-dimensional（3D）1/4 model（2.2 km×1 km×1 km） which consists of the whole reservoir,caprock and baserock was generated based on the geological conditions of a gas field in the North German Basin.The simulation results show that,under an injection rate of 200,000 t/yr and production rate of 200,000 sm3/d,CO2breakthrough occurred in the case with the initial reservoir pressure of 5 MPa but did not occur in the case of 42 MPa.Under low pressure conditions,the pressure driven horizontal transport is the dominant process;while under high pressure conditions,the density driven vertical flow is dominant.Under the considered conditions,the CO2-EGR caused only small pressure changes.The largest pore pressure increase（2 MPa） and uplift（7 mm） occurred at the caprock bottom induced by only CO2injection.The caprock had still the primary stress state and its integrity was not affected.The formation water salinity and temperature variations of ±20℃ had small influences on the CO2-EGR process.In order to slow down the breakthrough,it is suggested that CO2-EGR should be carried out before the reservoir pressure drops below the critical pressure of CO2.

Equilibrium reconstruction method for self-organized plasmas on reversed field pinches with polarimeter-interferometer

In the reversed field pinch(RFP),plasmas exhibit various self-organized states.Among these,the three-dimensional(3D)helical state known as the“quasi-single-helical”(QSH)state enhances RFP confinement.However,accurately describing the equilibrium is challenging due to the presence of 3D structures,magnetic islands,and chaotic regions.It is difficult to obtain a balance between the available diagnostic and the real equilibrium structure.To address this issue,we introduce KTX3DFit,a new 3D equilibrium reconstruction code specifically designed for the Keda Torus eXperiment(KTX)RFP.KTX3DFit utilizes the stepped-pressure equilibrium code(SPEC)to compute 3D equilibria and uses polarimetric interferometer signals from experiments.KTX3DFit is able to reconstruct equilibria in various states,including axisymmetric,doubleaxis helical(DAx),and single-helical-axis(SHAx)states.Notably,this study marks the first integration of the SPEC code with internal magnetic field data for equilibrium reconstruction and could be used for other 3D configurations.

Study on the Influence of Piloti on Mean Radiant Temperature in Residential Blocks by 3-D Unsteady State Heat Balance Radiation Calculation

Piloti is commonly used in tropical and subtropical climate zones to get high wind velocity and create shadowed areas in order to optimize the living environment of residential blocks,but there are few studies to reveal the influence of piloti on the radiant environment of residential blocks systematically. Taking the city of Guangzhou as an example,using 3-D Unsteady State Heat Balance Radiation Calculation Method,this paper shows that the mean radiant temperature( MRT) under piloti area increases with the increase of piloti ratio,and especially when piloti ratio is equal to 100%,the MRT increase trend becomes sharp. The MRT of exposed area decreases with the increase of piloti ratio,especially when piloti ratio reaches 100%,the decrease trend of MRT becomes sharp,which offers the reference for the study on piloti design in subtropical climate zones and further research on living environment by CFD simulation in residential blocks.

Charge Transfer Mechanism and Spatial Density Correlation of Electronic States of Excited Zinc (3d⁹) Films

In material science, half filled 3d orbital of transition metals is essentially an important factor controlling characteristics of alloys and compounds. This paper presents a result of the challenge of excitation of inner-core electron system with long lifetime of zinc films. The advanced zinc films with excited inner-core electron, 3dn (n = 9, 8). We report experimental results of XPS measurements of 9 points in the sample along vertical direction, respectively. The most pronounced futures are existence of satellites, which are about 4 eV higher than the main lines. According to the charge transfer mechanism proposed by A. Kotani and K. Okada, it was clarified that the origins of these peaks are c3d9L for the main peak and c3d9 for the satellite, respectively. From the energy difference, δEB, and peak intensity ratio, I+/I-, between c3d9 and c3d10L, the energy for charge transfer, Δ, and mixing energy, T, were estimated. In the region where the intensity of c3d10L becomes large, Δ becomes small, 1.2 Δdc = 5.5 eV and Udd = 5.5 eV. In the analysis along vertical direction, intensity profile of Zn3d9 showed odd functional symmetry and that of Zn3d10L showed even functional symmetry. Only the intensity profile of C1s (288 eV) showed the same spatial correlation with Zn3d9. In our experiment, the sample also showed high mobility of the constituting elements. These suggest that charge conservation in excited zinc atom suggests combination between Zn3d9 and C2-.

Islay3D—A Programming Environment for Authoring Interactive 3D Animations in Terms of State-Transition Diagram

An educational programming language is a programming language that is designed primarily as a learning instrument and not so much as a tool for writing programs for production. Three-dimensional (3D) interactive animations provide an effective means to engage the attention of the audience to learn programming language. Traditionally, creating 3D games had been difficult as it requires specialized programming skills. However, it had been proven that the state-transition diagram, which is the most fundamental principle for automata, is intuitively so comprehensive that even children can create programs for interactive animations and video games in the two-dimensional world. Islay3D is a programming environment for authoring interactive 3D animations based on this concept. In this paper, the Islay3D animation language is introduced, where a character is modeled as an object, and its behavior is defined in term of a set of state-transition diagrams. The interpretation of the state-transition diagrams to JavaScript is also presented. Finally, the web-based programming environment is introduced. With the web-based platform, the public will be able express their creativity in creating interactive 3D animations and video games easily from within their browser.

Structure Sorting of Multiple Macromolecular States in Heterogeneous Cryo-EM Samples by 3D Multivariate Statistical Analysis

Heterogeneity of biological samples is usually considered a major obstacle for three-dimensional (3D) structure determination of macromolecular complexes. Heterogeneity may occur at the level of composition or conformational variability of complexes and affects most 3D structure determination methods that rely on signal averaging. Here, an approach is described that allows sorting structural states based on a 3D statistical approach, the 3D sampling and classification (3D-SC) of 3D structures derived from single particles imaged by cryo electron microscopy (cryo-EM). The method is based on jackknifing & bootstrapping of 3D sub-ensembles and 3D multivariate statistical analysis followed by 3D classification. The robustness of the statistical sorting procedure is corroborated using model data from an RNA polymerase structure and experimental data from a ribosome complex. It allows resolving multiple states within heterogeneous complexes that thus become amendable for a structural analysis despite of their highly flexible nature. The method has important implications for high-resolution structural studies and allows describing structure ensembles to provide insights into the dynamics of multi-component macromolecular assemblies.

1,1,2,2-四(5-三甲基硅-二噻吩并[2,3-b:3′,2′-d]噻吩-2-)乙烯的发光现象研究

通过对典型AIE分子,即四噻吩乙烯(TTE)分子结构的拓展,本文研究了一种聚集诱导发光(AIE)分子,即1,1,2,2-四(5-三甲基硅-二噻吩并[2,3-b:3′,2′-d]噻吩-2-)乙烯(TFTE)在溶液态、AIE态与冻结态下的发光行为,考察了介质的极性、粘度与温度等条件下的分子发光现象。研究发现,TFTE分子在有机溶剂中发较弱的荧光,发光峰约在480 nm,而在THF-H_(2)O二元溶剂体系中表现出显著的AIE态的发光特性,聚集态发光峰位于569 nm。在甲醇-甘油的二元溶剂体系中,单分子发光红移至595 nm,体现出显著的分子内单键旋转受阻与强的溶剂化作用。在分子运动完全受限(冻结态)条件下,TFTE分子展现出独特的长波长单分子发光,发光峰位于565 nm,并与TFTE分子的AIE发光峰非常接近,说明了AIE态与冻结态下TFTE分子的构象是相近的。TFTE分子在薄膜态下的发光峰位位于607 nm,比AIE态发光红移了38 nm,说明了薄膜中TFTE分子间存在显著的轨道相互作用,而在AIE态下分子间的相互作用微弱。

三角晶场中3d^3离子~2E态双重谱线结构研究

采用完全对角化方法，研究了３ｄ３ 态离子２ Ｅ 态能级分裂；在此基础上，用本文建立的中间场能量矩阵，对２ Ｅ态分裂的三阶微扰解析式 Ｄ（２ Ｅ） 进行了验证。结果表明：微扰解析式的结果远偏离对角化全组态的计算结果。

Ab Initio Calculation of 4f→5d Transition Energy and Electronic Structure of Ce^(3+) Doped in LiYF_4 Crystal

The electronic structures of LiYF4：Ce^3＋ and LiYF4 crystal simulated by an embedded （in a microcrystal containing 1938 ions） cluster CeY4Li8F24, and Y5LisF24 respectively, were computed by the ab initio self-consistent relativistic DV-Xa （discrete variational Xa） method. The ground-state calculation showed that only the lowest 5d level Ed of Ce^3＋ ion lies around the BCB （bottom of the conduction band） while the lowest 4f levels is 2.5 eV lower than BCB. The CB states consist of 4d of Y mixed with 5d of Ce, even for the wavefunctions （WFS） with energy Ed under BCB there are still 24% of Y-4d and 9% of F-2p as components. So, they are not pure crystal-field states at all. Furthermore, transition state （TS） calculation was performed to obtain the 4f→5d transition energies Efd, to improve the previous calculation performed by Andriessen et al, in which a small CeF8 cluster embedded in an array of point charge was used and the results of ground-state calculation were roughly used to compare with the observed 4f→5 d transition energies. The ionic radius of Ce^3＋ is larger than that of y^3＋ , so we had also modeled approximately the lattice relaxation. As results, the CeY4Li8F24 cluster with 4.56 % outward relaxation （of the nearest-neighbor and next nearest-neighbor eight fluorines） has the lowest total energy and gave satisfactory 4f→5d energies Efd, but the ground-state calculated Ed is 0.68 eV higher than BCB. For another cluster with 7.36% outward relaxation the Ed is 0.43 eV lower than BCB, which makes the observation of fine structure （including zero-phonon line） of the lowest 5 d band understandable easier, but the splits between the transition energies Efd were not as good as the former. Therefore, we consider the relaxation is some how around 4. 56% -7.36% outward, not as large as 10% proposed by Andriessen et al.

Estimation of drift limits for different seismic damage states of RC frame staging in elevated water tanks using Park and Ang damage index

Damage to elevated water tanks in past earthquakes can be attributed to the poor performance of their supporting frame staging. In order to ascertain the performance of these elevated water tanks, it is crucial to categorize the damage in quantifiable damage states. Among various parameters to quantify the damage states, the top drift of frame staging can be conveniently correlated to the different damage levels. In literature, drift limits corresponding to different damage states of the frame staging of the elevated water tank are not available. In the present study, drift limits for RC frame staging in elevated water tanks corresponding to different seismic damage states have been proposed. Various damage states of the elevated water tank have been determined using the Park and Ang damage index. The Park and Ang damage index utilizes results of both pushover analysis and incremental dynamic analysis. Twelve models of elevated water tanks have been developed considering variation in staging height and tank capacity. Incremental dynamic analysis has been performed using the suite of twelve actual earthquake ground motions. Based on the regression analysis between damage indexes and drift, limiting drift values for each damage state are proposed.

Ab Initio Calculation of 4f→5d Transition Energy and Electronic Structure of Ce^(3+) Doped in LiYF_(4) Crystal

The electronic structures of LiYF4：Ce^3＋ and LiYF4 crystal simulated by an embedded （in a microcrystal containing 1938 ions） cluster CeY4Li8F24, and Y5LisF24 respectively, were computed by the ab initio self-consistent relativistic DV-Xa （discrete variational Xa） method. The ground-state calculation showed that only the lowest 5d level Ed of Ce^3＋ ion lies around the BCB （bottom of the conduction band） while the lowest 4f levels is 2.5 eV lower than BCB. The CB states consist of 4d of Y mixed with 5d of Ce, even for the wavefunctions （WFS） with energy Ed under BCB there are still 24% of Y-4d and 9% of F-2p as components. So, they are not pure crystal-field states at all. Furthermore, transition state （TS） calculation was performed to obtain the 4f→5d transition energies Efd, to improve the previous calculation performed by Andriessen et al, in which a small CeF8 cluster embedded in an array of point charge was used and the results of ground-state calculation were roughly used to compare with the observed 4f→5 d transition energies. The ionic radius of Ce^3＋ is larger than that of y^3＋ , so we had also modeled approximately the lattice relaxation. As results, the CeY4Li8F24 cluster with 4.56 % outward relaxation （of the nearest-neighbor and next nearest-neighbor eight fluorines） has the lowest total energy and gave satisfactory 4f→5d energies Efd, but the ground-state calculated Ed is 0.68 eV higher than BCB. For another cluster with 7.36% outward relaxation the Ed is 0.43 eV lower than BCB, which makes the observation of fine structure （including zero-phonon line） of the lowest 5 d band understandable easier, but the splits between the transition energies Efd were not as good as the former. Therefore, we consider the relaxation is some how around 4. 56% -7.36% outward, not as large as 10% proposed by Andriessen et al.

Trap analysis of composite 2D-3D channel in AlGaN/GaN/graded-AlGaN:Si/GaN:C multi-heterostructure at different temperatures

The graded AlGaN:Si back barrier can form the majority of three-dimensional electron gases(3DEGs)at the GaN/graded AlGaN:Si heterostructure and create a composite two-dimensional(2D)-three-dimensional(3D)channel in AlGaN/GaN/graded-AlGaN:Si/GaN:C heterostructure(DH:Si/C).Frequency-dependent capacitances and conductance are measured to investigate the characteristics of the multi-temperature trap states of in DH:Si/C and AlGaN/GaN/GaN:C heterostructure(SH:C).There are fast,medium,and slow trap states in DH:Si/C,while only medium trap states exist in SH:C.The time constant/trap density for medium trap state in SH:C heterostructure are(11μs-17.7μs)/(1.1×10^13 cm^-2·eV^-1-3.9×10^13 cm^-2·eV^-1)and(8.7μs-14.1μs)/(0.7×10^13 cm^-2·eV^-1-1.9×10^13 cm^-2·eV^-1)at 300 K and 500 K respectively.The time constant/trap density for fast,medium,and slow trap states in DH:Si/C heterostructure are(4.2μs-7.7μs)/(1.5×10^13 cm^-2·eV^-1-3.2×10^13 cm^-2·eV^-1),(6.8μs-11.8μs)/(0.8×10^13 cm^-2·eV^-1-2.8×10^13 cm^-2·eV^-1),(30.1μs-151μs)/(7.5×10^12 cm^-2·eV^-1-7.8×10^12 cm^-2·eV^-1)at 300 K and(3.5μs-6.5μs)/(0.9×10^13 cm^-2·eV^-1-1.8×10^13 cm^-2·eV^-1),(4.9μs-9.4μs)/(0.6×10^13 cm^-2·eV^-1-1.7×10^13 cm^-2·eV^-1),(20.6μs-61.9μs)/(3.2×10^12 cm^-2·eV^-1-3.5×10^12 cm^-2·eV^-1)at 500 K,respectively.The DH:Si/C structure can effectively reduce the density of medium trap states compared with SH:C structure.

径-轴向磁轴承冷却设计及温度场分析

由于磁轴承与转子无直接物理接触、支承特性可控,在小功率等级电机环境下其损耗较低,可采用自然冷却。而对于大功率等级电机,磁轴承损耗增大,必须考虑冷却设计以降低其温升。该文以某型兆瓦级高速永磁发电机磁轴承为研究对象,在考虑径-轴向磁轴承集成状态及发电机实际内部环境条件下,基于径-轴向磁轴承三维流场、温度场分析,首先研究了自然冷却条件下磁轴承温度场特征,结果表明磁轴承温度过高,径向磁轴承定转子会产生较大热变形,增大磁轴承安全运行风险。为了解决该问题,该文结合电机空冷结构和磁轴承结构特征,提出一种集成化主动冷却结构,并仿真分析了冷却效果,结果表明进行主动冷却后径-轴向磁轴承温度明显下降,径向磁轴承定转子气隙变化量大幅减小。最后,进行样机温升试验,试验结果与仿真结果一致。

1-甲氧基-1-锂乙烯的结构及其分解反应的DFT研究

用量子化学中的密度泛函DFT方法 ,在B3LYP/6 3 1G(d ,p)水平上研究了 1 甲氧基 1 锂乙烯的结构 .结果表明 ,1 甲氧基 1 锂乙烯有 4种平衡结构 ,其中只有 1种是稳定的 .对稳定的平衡结构 ,找到了分解反应的过渡态 .在得到分解反应过渡态的基础上 ,根据Eyring过渡态理论 ,计算了不同温度下 1 甲氧基 1 锂乙烯分解反应的速率常数 ,并根据速率常数计算了其平均寿命τ 。

Highly efficient 1D p-Te/2D n-Bi_(2)Te_(3) heterojunction self-driven broadband photodetector

Broadband photodetectors with self-driven functions have attracted intensive scientific interest due to their low energy consumption and high optical gain.However,high-performance broadband self-driven photodetectors are still a significant challenge due to the complex fabrication processes,environmental toxicity,high production costs of traditional 3D semiconductor materials and sharply raised contact resistance,severe interfacial recombination of 2D materials and 2D/3D mixed dimension heterojunction.Here,1D p-Te/2D n-Bi_(2)Te_(3) heterojunctions are constructed by the simple and low-cost hydrothermal method.1D p-Te/2D n-Bi_(2)Te_(3) devices are applied in photoelectrochemical(PEC)photodetectors,with their high performance attributed to the good interfacial contacts reducing interface recombination.The device demonstrated a broad wavelength range(365–850 nm)with an Iph/Idark as high as 377.45.The R_(i),D^(*),and external quantum efficiency(EQE)values of the device were as high as 12.07 mA/W,5.87×10^(10) Jones,and 41.05%,respectively,which were significantly better than the performance of the prepared Bi_(2)Te_(3) and Te devices.A comparison of the freshly fabricated device and the device after 30 days showed that 1D p-Te/2D n-Bi_(2)Te_(3) had excellent stability with only 18.08%decay of photocurrent.It is anticipated that this work will provide new emerging material for future design and preparation of a high-performance self-driven broadband photodetector.

Piperazine-Assisted Construction of 2D/3D Wide-Bandgap Perovskite for Realizing High-Efficiency Perovskite/Organic Tandem Solar Cells

Monolithic perovskite/organic tandem solar cells(TsCs)have gained significant attention due to their easy device integration and the potential to surpass the Shockley-Queisser limit of single-junction solar cells.However,the surfaces of wide-bandgap perovskite films are densely populated with defects,leading to severe non-radiative recombination and energy loss.As a consequence,the power conversion efficiency(PCE)of perovskite/organic TSCs lags behind that of other TSC counterparts.To address these issues,we designed a functional ammonium salt,4-(2-hydroxyethyl)piperazin-1-ium iodide(Pzol),comprising a piperazine iodide and a terminated hydroxyl group,which was applied for post-treating the perovskite surface.Our findings reveal that Pzol reacts with and consumes residual PbX_(2)(X:I or Br)to form a 2D perovskite component,thereby eliminating Pb^(0)defects,while the terminated hydroxyl group in PZOI can also passivate uncoordinated Pb^(2+).Consequently,the shallow/deep-level defect densities of the 2D/3D perovskite film were significantly reduced,leading to an enhanced PCE of single-junction 2D/3D wide-bandgap perovskite solar cells to 18.18% with a reduced energy loss of 40 mev.Importantly,the corresponding perovskite/organic TSCs achieved a remarkable PCE of 24.05% with enhanced operational stability(T_(90)~500h).

MECHANICAL BEHAVIORS OF SATURATED SAND UNDER COMPLICATED LOADING

The different physical states of saturated sand, including shear elasticity, positive dilatancy, and negative dilatancy (preliminary negative dilatancy, secondary negative dilatancy and reversal negative dilatancy) are revealed based on the pore water pressure response of saturated sand in undrained dynamic torsional tests of thin cylinder samples and also checked by the drained cyclic triaxial tests under a given mean effective normal stress. According to the effective stress path of different physical states under the undrained cyclic torsional tests the physical state transformation surface, stress history boundary and yield surface are determined, and the state boundary surface is also determined by the range of effective frictional stress state movement. Based on the moving yield surface without rotation, and the expanding stress history boundary surface relevant to the stress path variations under different physical states in 3D stress space, a physical state model is proposed to provide a new approach to calculating the transient pore water pressure under the undrained condition, and the volume strain of dilatation under drained condition in this paper.

Construction of two-qubit logical gates by transmon qubits in a three-dimensional cavity

We report the implementation of qubit-lubit coupling in a three-dimensional （3D） cavity, using the exchange of virtual photons, to realize logical operations. We measure single photon and multi-photon transitions in this qubit-qubit coupling system and obtain its energy avoided-crossing spectrum. With ac-Stark effect, fast control of the qubits is achieved to tune the effective coupling on and off and the state-swap gate SWAP is successfully constructed. Moreover, using two-photon transition between the ground state and doubly observed. A quarter period of this oscillation corresponds to states, bSWAP and are the foundations of future gate excited states, a kind of two-photon Rabi-like oscillation is the logical gate bSbSWAP, which is used for generating Bell preparation of two-qubit Bell states and realization of CNOT

3D fracture modelling and limit state analysis of prestressed composite concrete pipes

In this manuscript,we study fracture of prestressed cylindrical concrete pipes.Such concrete pipes play a major role in tunneling and underground engineering.The structure is modelled fully in 3D using three-dimensional continuum elements for the concrete structure which beam elements are employed to model the reinforcement.This allows the method to capture important phenomena compared to a pure shell model of concrete.A continuous approach to fracture is chosen when concrete is subjected to compressive loading while a combined continuous-discrete fracture method is employed in tension.The model is validated through comparisons with experimental data.