反应堆核-热-燃耗多物理耦合框架研究与应用

近年来随着高性能计算技术的不断发展，依托先进的超级计算机和数学物理计算方法，对核反应堆开展多物理、多尺度计算成为前沿研究热点。根据反应堆堆芯多物理耦合分析需求，研究了多物理耦合算法，构建了基于中子输运、燃耗、热工子通道的堆芯多物理耦合系统，完成耦合程序开发，实现中子物理、燃耗、热工子通道的多物理耦合计算。利用压水堆组件模型与快堆模型开展输运-燃耗耦合计算测试和核-热耦合计算测试，初步验证了耦合系统功能。     

医用质子/重离子加速器辐射屏蔽设计概述

近年来我国医用质子/重离子加速器治癌产业开始飞速发展。粒子加速器运行时会产生次级辐射从而危及环境、公众及工作人员的辐射安全,可靠的辐射屏蔽设计是装置运行时辐射安全的必要保障。本文简要分析了医用质子/重离子加速器辐射屏蔽设计的一般考虑因素;介绍了几种常用的屏蔽计算方法并给出了计算实例。本文的研究内容对未来将要建造的医用质子/重离子加速器的辐射屏蔽设计具有一定的参考意义。     

气藏平均地层压力跟踪计算新方法

平均地层压力是产能评价和动态分析的基础，准确、快速获取平均地层压力对高效开发气藏意义重大。基于地层压力随时间变化的规律，分析了平均地层压力的变化规律。研究结果表明：平均地层压力等效点仅随时间发生改变，平均地层压力的下降速率等于或者近似等于井底流压的下降速率。从封闭弹性驱动气藏的物质平衡方程出发，考虑偏差系数和井底流压随平均地层压力的变化，推导建立了平均地层压力跟踪计算新方法，根据生产数据可迭代计算平均地层压力。方法验证结果显示，采气速度和采出程度共同影响模型的计算结果。应用实例表明，跟踪计算法与压力恢复试井和物质平衡法之间的相对误差均较小，满足工程计算精度要求，且跟踪计算法不需依托生产测试数据，节约了测试费用，避免了测试占产。     

Theoretical study on a kind of cyclization mechanism of boron trichloride and hexamethyldisilazane to form the borazine ring for SiBCN ceramics precursor

Borazine rings act as a pivotal part in siliconboroncarbonitride ceramics (SiBCN) for high-temperature stability and great resistance to crystallization. A detailed investigation of the ring formation mechanism will guide the design and synthesis of SiBCN to meet application requirements under extreme conditions. Boron trichloride (BCl₃) and hexamethyldisilazane (HN(SiMe₃)₂) are common raw materials for the synthesis of precursors for SiBCN. In this paper, quantum chemical calculation was used to study the cyclization reaction mechanism between BCl₃ and HN(SiMe₃)₂ to form trichloroborazine (TCBZ) at the MP2/6-31G (d,p) level of theory. We discussed the structure properties, reaction pathways, energy barriers, reaction rates, and other aspects in detail. The results show that BCl₃ and HN(SiMe₃)₂ alternately participate in the reaction process, accompanied by the release of trimethylchlorosilane (TMCS), and that the entire reaction shows an absolute advantage in terms of energy. In the Step by step reaction, lower reaction barriers are formed due to the introduction of BCl₃ with more heat released compared to that for the introduction of HN(SiMe₃)₂. The final single-molecule cyclization and TMCS elimination steps are found to be faster compared to all previous bimolecular reactions.     

Responses to comments on the paper “two-dimensional Sc2C: A reversible and high capacity hydrogen storage material predicted by first-principles calculations”

A recent commentary by Santhosh and Ravindran on our paper (Int. J. Hydrogen Energy 2014, 39:10,606) demonstrated that the interaction between H₂ and MXene (Sc₂C and Ti₂C) phases are not Kubas-type and should be of weak physisorption, and thus made a conclusion that 2D Sc₂C and Ti₂C are not suitable for practical hydrogen storage applications. In this responses, we recalculated hydrogen adsorption on 2D Sc₂C and Ti₂C by using different exchange-correlation functionals. And based on the calculated results, bare MXenes (especially the Ti₂C) are suitable as hydrogen storage materials at temperatures of several tens degrees lower than room temperature. And the hydrogen adsorptions on the MXenes terminated with oxygen group were also investigated. Among the Ti₂C, Sc₂C and their oxygen-functional counterparts, the binding energy of H₂ on Sc₂CO₂ surface is the closest to the ideal range of 0.16–0.42 eV/H₂ at ambient conditions, and thus the Sc₂C with oxygen group is expected to be more suitable as hydrogen storage materials.     

Atomic-level insights into the modification mechanism of Fe (III) ion on smithsonite (1 0 1) surface from DFT calculation

Fe(III) ion can strongly inhibit the sulphidation amine flotation of smithsonite. However, its modification mechanism on smithsonite surface is still obscure. In this work, a systematic study of the modification of Fe(III) ion on smithsonite (1 0 1) surface was performed using DFT calculation. The optimal number of H₂O ligands for Fe(III) ion hydrates in aqueous conditions was probed, and [Fe(OH)₂(H₂O)₄]⁺ and [Fe(OH)₄]^? were identified as the major modification species, then their adsorption and bonding mechanisms were further revealed by analyzing the frontier orbitals, density of state, Mulliken population, and electron density. The calculated adsorption structures were consistent with the former experiment, and we found the O site that bonded to the C atom on smithsonite surface was the most favorable position for [Fe(OH)₂(H₂O)₄]⁺ and [Fe(OH)₄]^? adsorptions. Besides, their adsorption mechanisms on smithsonite surface were principally due to the combined effect of FeO bond and hydrogen bonding. Simultaneously, hydrogen bonding greatly enhanced the stability of the adsorption structures. Moreover, the dominant orbital contribution for the bonding of FeO was primarily due to the orbital hybridization between Fe 3d and O 2p orbitals. This work can help in deeper understanding of the depression of Fe(III) ion on the sulphidation amine flotation of smithsonite.     

Hydrogen release mechanisms of MgH2 over NiN4-embedded graphene nanosheet: First-principles calculations

In this study, first-principles calculations were performed to investigate the catalytic effect of NiN4-G on the dehydrogenation of MgH₂. Side-on MgH₂ can be adsorbed stably on the NiN4-G monolayer and is preferentially adsorbed on the NiN4 site compared with the graphene site. The hydrogen desorption process, in which MgH₂ dissociated to the Mg atom on the NiN4 site or graphene site and an H₂ molecule in the vacuum, should overcome lower barriers than pure MgH₂. This is because the corresponding Mg–H bond is weakened owing to the electron transfer between the Mg atom and the substrate. The hydrogen desorption enthalpies of the (MgH₂)₅ cluster on the NiN4 active and graphene sites are significantly smaller (0.11 eV and 1.50 eV, respectively) when H2+H2 is released from the cluster compared with those of the undoped MgH₂ cluster (2.48 eV). Therefore, the NiN4-G monolayer can provide the double effect of the NiN4 active and graphene sites on improving the dehydrogenation performance of MgH₂.     

Role of exchange coupling between the hard and soft magnetic phases on the absorption of microwaves by SrFe10Al2O19/Co0.6Zn0.4Fe2O4 nanocomposite

(1-x)SrFe₁₀Al₂O₁₉/(x)Co_0.6Zn_0.4Fe₂O₄-(SFAO/CZFO) hard/soft nanocomposite ferrite materials were synthesized by ‘one-pot’ self-propagating combustion route. The co-existence of the two magnetic phases were confirmed by XRD, FESEM, EDS and VSM. The prepared nanocomposite samples were also characterized by TGA/DSC, Raman spectroscopy and VNA. Exchange coupling between the hard and the soft magnetic grains was observed by determining the switching field distribution (SFD) curve. As a result of the competing effects of exchange interaction and dipolar interaction, magnetic parameters were observed to be sensitive to the incorporation of soft magnetic phase into the nanocomposite. Results showed that with the inclusion of soft magnetic phase, exchange coupling behaviour between the hard and the soft ferrite phases had significant influence on the microwave absorption capacity of the samples. Related electromagnetic parameters and impedance matching ratio of the nanocomposite system were discussed. A minimum reflection loss of ?42.9 dB with an absorber thickness of 2.5 mm was attained by the nanocomposite (90 wt%)SrFe₁₀Al₂O₁₉/(10 wt %)Co_0.6Zn_0.4Fe₂O₄ at a matching frequency of 11.45 GHz. This assured the candidacy of SrFe₁₀Al₂O₁₉/Co_0.6Zn_0.4Fe₂O₄ nanocomposite as a promising microwave absorption material in the X-band (8–12 GHz).     

Nanoarchitectonics of CdS/ZnSnO3 heterostructures for Z-Scheme mediated directional transfer of photo-generated charges with enhanced photocatalytic performance

The construction of heterostructure is an effective strategy to synergetically couple wide-band-gap with the narrow-band-gap semiconductor with a mediate optical property and charge transfer capability. Herein, the Z-Scheme CdS/ZnSnO₃ (CdS/ZSO) heterostructures were constructed by anchoring CdS nanoparticles on the surface of double-shell hollow cubic ZnSnO₃ via the hydrothermal method. The direct recombination of excited electrons in the conduction band (CB) of ZSO and holes in the valence band (VB) of CdS via d-p conjugation at the interface greatly accelerated the internal electric field (IEF). The transfer mode follows the Z-Scheme mechanism, where CdS/ZSO synergistically facilitates the efficient charges transfer from CdS to ZnSnO₃ through the intimate interface. Here, ZnSnO₃ and CdS serve as an oxidation photocatalyst (OP) and reduction photocatalyst (RP), respectively. Thus, it can promote synergistically the oxidation half-reaction and reduction half-reaction of H₂ evolution. The density-functional theory (DFT) calculation further confirms the charges transfer from CdS to ZnSnO₃. The hydrogen evolution of 5% CdS/ZSO heterostructure reached 1167.3 μmol g^?1, which was about 8 and 3 folds high compared to pristine ZSO (141.9 μmol g^?1) and CdS (315.5 μmol g^?1), during 3 h of reaction respectively. Furthermore, the CdS/ZSO heterostructures could suppress the photo corrosion of CdS, resulting in its high stability. This work is expected to enlighten the rational design of heterostructure for OP and RP to promote the hybrid heterostructures photocatalytic H₂ evolution.     

基于CFD⁃DEM的水下切粒装置水室内颗粒流动过程数值模拟

基于CFD?DEM耦合方法，研究了颗粒在水室内的流动状态，分析了不同刀盘转速、粒子水通入量和水室出口角度对造粒过程的影响，发现提高刀盘转速、增加粒子水通入量和水室出口倾斜一定的角度都有利于水室内颗粒的排出。进一步研究了颗粒与碎屑在水室内的流动，发现在水室出口处二者的流动基本呈现出一定的分离角度。