Hydrogen-bond mediated and concentrate-dependent NaHCO_(3) crystal morphology in NaHCO3–Na2CO3 aqueous solution: Experiments and computer simulations

Adding Na_(2)CO_(3) to the NaHCO_(3) cooling crystallizer, using the common ion effect to promote crystallization and improve product morphology, is a new process recently proposed in the literature. However, the mechanism of the impact of Na_(2)CO_(3)on the crystal morphology is still indeterminate. In this work, the crystallization of NaHCO_(3)in water and Na_(2)CO_(3)–NaHCO_(3) aqueous solution was investigated by experiments and molecular dynamics simulations(MD). The crystallization results demonstrate that the morphology of NaHCO_(3) crystal changed gradually from needle-like to flake structure with the addition of Na_(2)CO_(3). The simulation results indicate that the layer docking model and the modified attachment energy formula without considering the roughness of crystal surface can obtain the crystal morphology in agreement with the experimental results, but the lower molecules of the crystal layer have to be fixed during MD. Thermodynamic calculation of the NaHCO_(3) crystallization process verifies that the common ion effect from Na^(+)and the ionization equilibrium transformation from CO_(3)^(2-) jointly promote the precipitation of NaHCO_(3) crystal. The radial distribution function analysis indicates that the oxygen atoms of Na_(2)CO_(3) formed strong hydrogen bonds with the hydrogen atoms of the(0 1 1) face, which weakened the hydration of water molecules at the crystal surface, resulting in a significant change in the attachment energy of this crystal surface. In addition, Na+and CO_(3)^(2-) are more likely to accumulate on the(011) face,resulting in the fastest growth rate on this crystal surface, which eventually leads to a change in crystal morphology from needle-like to flake-like.

Evaluation of the Arctic Sea-Ice Simulation on SODA3 Datasets

This study evaluates the Arctic sea-ice simulation of the SODA3 dataset driven by different atmospheric forcing fields and explores the errors of the Arctic sea-ice simulation caused by the forcing field.We find that the SODA3 data driven by different forcing fields represent a significant systematical error in the simulation of Arctic sea-ice concentration,showing a low concentration of thick ice and a high concentration of thin ice.In terms of sea-ice extent,the SODA3 data from different versions well characterize the interannual variability and declining trend in the observed data,but they overestimate the overall Arctic sea-ice extent,which is related to excessive simulation of ice in the sea-ice margin.Compared to observations,all the chosen SODA3 reanalysis versions driven by different atmospheric forcing generally tend to underestimate the Arctic sea-ice thickness,especially for thick ice in the multi-year sea-ice regions.Inaccurate simulations of Arctic sea-ice transport may partly explain the error in SODA3 sea-ice thickness in multi-year sea-ice areas.The results of different SDOA3 versions differ greatly in the Beaufort Sea,the Fram Strait,and the Central Arctic Sea.The difference in sea-ice thickness among different SODA3 versions is primarily due to the thermodynamic contribution,which may come from the diversity of atmospheric forcing fields.Our work provides a reference for using SODA3 data to study Arctic sea ice.

Simulation of optical and electrical synaptic functions in MoS_(2)/α-In_(2)Se_(3) heterojunction memtransistors

Memtransistors combine memristors and field-effect transistors, which can introduce multi-port control and have significant applications for enriching storage methods. In this paper, multilayer α-In2Se3and MoS2were transferred to the substrate by the mechanical exfoliation method, then a heterojunction MoS_(2)/α-In_(2)Se_(3) memtransistor was prepared. Neural synaptic simulations were performed using electrical and optical pulses as input signals. Through measurements, such as excitatory/inhibitory post-synaptic current(EPSC/IPSC), long-term potentiation/depression(LTP/LTD), and paired-pulse facilitation/depression(PPF/PPD), it can be found that the fabricated device could simulate various functions of neural synapses well, and could work as an electronic synapse in artificial neural networks, proposing a possible solution for neuromorphic storage and computation.

Research on the Application of Virtual Simulation and 3D Animation Technology in the Teaching of Road and Bridge Majors in Higher Vocational Colleges

The informatization of higher vocational education is the future development trend,and it is also encouraged and promoted by the Ministry of Education.This article focuses on the road and bridge major,combined with the author’s experience in introducing virtual simulation and three-dimensional(3D)animation technology into relevant course teaching in recent years,discusses the application of virtual simulation and 3D animation technology in higher vocational education and promotes classroom revolution,to obtain better teaching effect.

基于SolidWorks Simulation的3D打印机机体静力学分析

近年来,3D打印机作为一种高效率的成型设备被广泛的使用,然而,其高速性、高精度与高可靠性与其机体的轻量化设计存在一定的矛盾关系。通过SolidWorks软件对3D打印机机体进行轻量化设计,并使用集成的Simulation仿真软件对设计模型进行快速静态力学分析,参照仿真结果对轻量化设计的模型进行验证与优化。通过集成化的三维建模软件和仿真软件,实现了3D打印机的模型设计和模型力学分析,验证了3D打印机设计的合理性和可靠性,为3D打印机的轻量化设计提供理论指导和修改建议,节省设备的研发周期和研发成本。

Fe-3%Si合金薄带连铸板热处理过程层状异构组织演变的相场模拟研究

本研究基于Fe-3%Si合金铸轧板材组织特征,构建了不同类型柱状晶/等轴晶层状异构组织相场模型,实现了界面曲率为驱动力的情况下层状异构组织的高温粗化过程模拟,量化分析了层状异构特征对铸轧组织演化过程的影响规律。研究表明,由于晶粒长径比对晶粒尖端曲率的影响,当初始状态下柱状晶长径比较高时,在界面曲率的驱动下最终会形成等轴化的多晶组织;反之则等轴化程度减小。明确了不同类型异构组织演化特征,相同退火时间下组织的等轴化程度受其层状异构特征的影响,这一现象的本质是等轴晶通过自身演化引起柱状晶两端曲率变化,诱发柱状晶间的相互“吞噬”并发生等轴化,柱状晶则在部分结构的组织中生长至带钢表面后停止生长,最终保持柱状特征。本研究进一步加深了对铸态薄带中初始凝固组织在后续热处理时演化过程的认识,对硅钢制备工艺优化具有重要的理论指导意义和实际应用价值。

纳米TiO_(2)对NH_(3)-H_(2)O-LiBr工质降膜吸收性能的影响

为了探讨纳米TiO_(2)对三元NH_(3)-H_(2)O-LiBr工质降膜吸收的影响,本文利用数值分析建立了三元工作流体薄膜吸收的连续方程、能量方程和组分质量平衡方程,采用Matlab软件进行编程和计算纳米流体的降膜吸收性能,将其与实验数据进行对比验证,并进一步分析了纳米TiO_(2)质量分数、初始氨浓度、初始温度、冷却水进口温度、吸收压力和下降薄膜管长度对薄膜吸收性能的影响。研究表明:添加纳米TiO_(2)可以增强降膜吸收的传质速率,主要原因为液膜中氨的扩散系数增加。当纳米TiO_(2)质量分数从0%增加到0.1%、0.3%和0.5%时,扩散系数分别增加了3.44倍、6.42倍和11.76倍。此外,增加初始氨浓度、降低初始温度、提高冷却水进口温度或降低吸收压力都可以提高最终溶液的饱和度。

Numerical simulation of 3D-microstructures in solidification processes based on the CAFE method

It was analyzed that the finite element-cellular automaton （CAFE） method was used to simulate 3D-microstructures in solidification processes. Based on this method, the 3D-microstructure of 9SMn28 free-cutting steel was simulated in solidification processes and the simulation results are consistent with the experimental ones. In addition, the effects of Gaussian distribution parameters were also studied. The simulation results show that the higher the mean undercooling, the larger the columnar dendrite zones, and the larger the maximum nucleation density, the smaller the size of grains. The larger the standard deviation, the less the number of minimum grains is. However, the uniformity degree decreases first, and then increases gradually.

Numerical simulation of a combined oxidation ditch flow using 3D k-ε turbulence model

The standard three dimensional（3D） k-ε turbulence model was applied to simulate the flow field of a small scale combined oxidation ditch. The moving mesh approach was used to model the rotor of the ditch. Comparison of the computed and the measured data is acceptable. A vertical reverse flow zone in the ditch was found, and it played a very important role in the ditch flow behavior. The flow pattern in the ditch is discussed in detail, and approaches are suggested to improve the hydrodynamic performance in the ditch.

Surface Air Temperature Simulations over China with CMIP5 and CMIP3

Historical simulations of annual mean surface air temperature over China with 25 CMIP5 models were assessed.The observational data from CRUT3v and CN05 were used and further compared with historical simulations of CMIP3.The results show that CMIP5 models were able to simulate the observed warming over China from 1906 to 2005(0.84 C per 100 years)with a warming rate of 0.77 C per 100 years based on the multi-model ensemble(MME).The simulations of surface air temperature in the late 20th century were much better than those in the early 20th century,when only two models could reproduce the extreme warming in the 1940s.The simulations for the spatial distribution of the 20-yearmean(1986–2005)surface air temperature over China fit relatively well with the observations.However,underestimations in surface air temperature climatology were still found almost all over China,and the largest cold bias and simulation uncertainty were found in western China.On sub-regional scale,northern China experienced stronger warming than southern China during 1961–1999,for which the CMIP5 MME provided better simulations.With CMIP5 the diference of warming trends in northern and southern China was underestimated.In general,the CMIP5 simulations are obviously improved in comparison with the CMIP3 simulations in terms of the variation in regional mean surface air temperature,the spatial distribution of surface air temperature climatology and the linear trends in surface air temperature all over China.

Intrinsic background radiation of LaBr3(Ce)detector via coincidence measurements and simulations

The LaBr3(Ce)detector has attracted much attention in recent years because of its superior characteristics compared with other scintillating materials in terms of resolution and efficiency.However,it has a relatively high intrinsic background radiation because of the naturally occurring radioisotopes in lanthanum,actinium,and their daughter nuclei.This limits its applications in low-counting rate experiments.In this study,we identified the radioactive isotopes in theφ3"x 3"Saint-Gobain B380 detector by a coincidence measurement using a Clover detector in a low-background shielding system.Moreover,we carried out a Geant4 simulation of the experimental spectra to evaluate the activities of the main internal radiation components.The total activity of the background radiation of B380 is determined to be 1.523(34)Bq/cm^3.The main sources include 138La at 1.428(34)Bq/cm^3,207Tl at 0.0135(13)Bq/cm^3,211Bi at 0.0136(15)Bq/cm^3,215Po at 0.0135(3)Bq/cm^3,219Rn at 0.0125(12)Bq/cm^3,223Fr at 0.0019(11)Bq/cm^3,223Ra at 0.0127(10)Bq/cm^3,227Th at 0.0158(22)Bq/cm^3,and 227Ac at 0.0135(13)Bq/cm^3.Of these,the activities of 207Tl,211Po,215Po,223Fr,and 227Ac are deduced for the first time from the secular equilibrium established in the decay chain of 227Ac.

SIMULATION OF 3-D DEFORMATION AND MATERIAL FLOW DURING ROLL FORGING PROCESS USING SYSTEM OF OVAL-ROUND GROOVE

Basing on the analysis of the traits of the roll forging process, a system-model of computer simulation has been established. Three-dimensional rigid-plastic FEM has been used for the simulation of the deformation process in the oval and round pass rolling, including the entering, rolling, and separating stages. The analysis was conducted using the Deform-3D ver.5.0 code. The important information concerned with the deformation area characteristic, material flow, and velocity field has been presented. Otherwise, the location of the neutral plane in the deformation area was shown clearly.

Dynamic simulations of the late MIS 3 transgressions in the East China Sea and southern Yellow Sea,China

Abundant evidences of higher sea levels from Jiangsu and Fujian coasts have proved a marine transgression event during 30–40 ka BP, suggesting that there was a stage with high sea level and a warm climate when ice sheets shrank in the Northern Hemisphere. The duration of 30–40 ka BP spanned a period in the late Marine Isotope Stage 3（MIS 3） and was in nature an interstadial epoch during the Last Glacial period of the Quaternary. Different from the glacial period with a cold climate, this marine transgression considered as a penultimate higher sea level during the Quaternary remains a puzzle that why the evidence is contrary to the Quaternary glacial theory. It is important to understand sea level rise for these areas sensitively responding to the global changes in the future. To recognize the key issues on sea level changes, the eustatic sea level（H_S） was defined as the glaciation-climateforced sea levels, and the relative sea level change（H_R） was defined as that a sea level record was preserved in sediment that experienced multiple secondary actions of land and sea effects. On the basis as defined above, we constructed multi-level models of climate-driven glacio-eustatic changes and land-sea systems. By integrating data sets from eight borehole cores and prescribing the boundary conditions, we simulated the changes of HS and HR in the East China Sea and southern Yellow Sea areas in the late MIS 3. The marine transgression strata from the borehole core data was identified at ca. 30 m below present sea level as a result of the collective influence of ice melting water, neotectonic subsidence, sediment compaction and terrestrial sediment filling since ca. 35 ka ago,whereas the simulated relative sea-levels turned out to be –26.3––29.9 m a.s.l. The small error involved in the simulation results of ±（2.5–4.5） m demonstrated the credibility of the results. Our results indicated that sea level change in the late MIS 3 was dominated by glacial effects, in which the eustatic sea-level was between –19.2––22.1m a.s.l. The study sheds light on the nature of sea-level changes along the east coast of China in the late MIS 3 and contributes to understanding the characteristics of marine transgression under the effects of multiple complex land-sea interactions.

Device simulation of lead-free CH_3NH_3SnI_3 perovskite solar cells with high efficiency

The lead-free perovskite solar cells(PSCs) have drawn a great deal of research interest due to the Pb toxicity of the lead halide perovskite.CHNHSnIis a viable alternative to CHNHPbX,because it has a narrower band gap of 1.3 eV and a wider visible absorption spectrum than the lead halide perovskite.The progress of fabricating tin iodide PSCs with good stability has stimulated the studies of these CHNHSnIbased cells greatly.In the paper,we study the influences of various parameters on the solar cell performance through theoretical analysis and device simulation.It is found in the simulation that the solar cell performance can be improved to some extent by adjusting the doping concentration of the perovskite absorption layer and the electron affinity of the buffer and HTM,while the reduction of the defect density of the perovskite absorption layer significantly improves the cell performance.By further optimizing the parameters of the doping concentration(1.3 × 10cm~3) and the defect density(1 × 10cm~3) of perovskite absorption layer,and the electron affinity of buffer(4.0 eV) and HTM(2.6 eV),we finally obtain some encouraging results of the Jof 31.59 mA/cm~2,Vof 0.92 V,FF of 79.99%,and PCE of 23.36%.The results show that the lead-free CHNHSnIPSC is a potential environmentally friendly solar cell with high efficiency.Improving the Snstability and reducing the defect density of CHNHSnIare key issues for the future research,which can be solved by improving the fabrication and encapsulation process of the cell.

Numerical Simulation of the Protective Effect of Complex Boundaries Toward Shock Waves in a 3D Explosive Field

A numerical method is presented that simulates 3D explosive field problems. A code MMIC3D using this method can be used to simulate the propagation and reflected effects of all kinds of rigid boundaries to shock waves produced by an explosive source. These numerical results indicate that the code MMIC3D has the ability in computing cases such as 3D shock waves produced by air explosion, vortex region of the shock wave, the Mach wave, and reflected waves behind rigid boundaries.

Image processing based three-dimensional model reconstruction for cross-platform numerical simulation

Numerical simulation is the most powerful computational and analysis tool for a large variety of engineering and physical problems.For a complex problem relating to multi-field,multi-process and multi-scale,different computing tools have to be developed so as to solve particular fields at different scales and for different processes.Therefore,the integration of different types of software is inevitable.However,it is difficult to perform the transfer of the meshes and simulated results among software packages because of the lack of shared data formats or encrypted data formats.An image processing based method for three-dimensional model reconstruction for numerical simulation was proposed,which presents a solution to the integration problem by a series of slice or projection images obtained by the post-processing modules of the numerical simulation software.By means of mapping image pixels to meshes of either finite difference or finite element models,the geometry contour can be extracted to export the stereolithography model.The values of results,represented by color,can be deduced and assigned to the meshes.All the models with data can be directly or indirectly integrated into other software as a continued or new numerical simulation.The three-dimensional reconstruction method has been validated in numerical simulation of castings and case studies were provided in this study.

Prediction and Simulation of Microstructure of Ti-15-3 Alloy

Ti-15-3 alloy is a new metastableβ-type titanium. The influence of hot deformation parameters on the microstructureof Ti-15-3 alloy after solution treatment has been studied by isothermal compression tests as well as quantitativemetallographic analysis. On the basis of the data obtained from the tests, predicting models for equivalent grainsize and recrystallization volume fraction have been established with an artificial neural network method. An FEnumerical simulation system has been developed to simulate the distribution of microstructure in Ti-15-3 alloy afterhot back extrusion and solution treatment by combining the neural network model with thermal-mechanical coupledrigid-viscoplastic FE model. Corresponding experimental research is performed. The agreement of the simulatedresults with measured ones shows that the simulation system is reliable.

Optical simulation of CsPbI_(3)/TOPCon tandem solar cells with advanced light management

Monolithic perovskite/Si tandem solar cells(TSCs)have experienced rapid development in recent years,demonstrating its potential to exceed the Shockley-Queisser limit of single junction Si solar cells.Unlike typical organic-inorganic hybrid perovskite/silicon heterojunction TSCs,here we propose CsPbI_(3)/TOPCon TSC,which is a promising architecture in consideration of its pleasurable thermal stability and good compatibility with current PERC production lines.The optical performance of CsPbI_(3)/TOPCon TSCs is simulated by the combination of ray-tracing method and transfer matrix method.The light management of the CsPbI_(3)/TOPCon TSC begins with the optimization of the surface texture on Si subcell,indicating that a bifacial inverted pyramid with a small bottom angle of rear-side enables a further minimization of the optical losses.Current matching between the subcells,as well as the parasitic absorption loss from the front transparent conductive oxide,is analyzed and discussed in detail.Finally,an optimized configuration of CsPbI_(3)/TOPCon TSC with a31.78%power conversion efficiency is proposed.This work provides a practical guidance for approaching high-efficiency perovskite/Si TSCs.

Modeling and simulation of 3D thermal stresses of large-sized castings in solidification processes

When heavy machines and large scaled receiver system of communication equipment are manufactured, it always needs to produce large-sized steel castings, aluminum castings and etc. Some defects of hot cracking by thermal stress often appear during solidification process as these castings are produced, which results in failure of castings. Therefore predicting the effects of technological parameters for production of castings on the thermal stress during solidification process becomes an important means. In this paper, the mathematical models have been established and numerical calculation of temperature fields by using finite difference method (FDM) and then thermal stress fields by using finite element method (FEM) during solidification process of castings have been carried out. The technological parameters of production have been optimized by the results of calculation and the defects of hot cracking have been eliminated. Modeling and simulation of 3D thermal stress during solidification processes of large-sized castings provided a scientific basis, which promoted further development of advanced manufacturing technique.

3-D Fracture Network Modelling in Hydropower Engineering Based on Optimal Monte Carlo Simulation

Effectively and accurately modelling the spatial relation of fracture surfaces is crucial in the design and construction of large hydropower dams having a complex underlying geology. However, fracture surfaces are randomly formed and vary greatly with respect to their spatial distribution, which makes the construction of accurate 3-D models challenging. In this study, we use an optimal Monte Carlo simulation and dynamic conditioning to construct a fracture network model. We found the optimal Monte Carlo simulation to effectively reduce the error associated with the Monte Carlo method and use dynamic conditioning to ensure the consistency of the model with the actual distribution of fractures on the excavation faces and outcrops. We applied this novel approach to a hydropower station on the Jinshajiang River, China. The simulation results matched the real sampled values well, confirming that the model is capable of effectively and accurately simulating the spatial relations in a fracture network.