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.     

我国水-能源-粮食耦合关系及影响因素

为缓解我国水、能源和粮食资源紧张问题，促进资源可持续利用，构建水-能源-粮食系统，利用耦合协调度模型对我国的30个省（自治区、直辖市）进行测算,并利用空间杜宾模型分析主要影响因素。结果表明：2003—2017年，我国能源、粮食评价[JP]指数高于水资源评价指数，系统综合评价指数逐年递增；大部分省份耦合协调度处于初级协调水平且呈现逐年上升的态势，个别省份耦合协调度濒临失调；耦合协调度空间自相关性较强，虽有明显波动，但是呈现逐年加强的态势；影响耦合协调度的主要因素有从业人口数、固定资产投资额、人均生产总值、人口总数、[JP]文盲人口占比、工业污染排放、城镇化。     

地表径流速度对城市内涝影响规律

为分析地表径流速度对城市内涝的影响,采用一维地下排水管网与二维城区地形的动态耦合模型,选取大连市某排水区块作为研究区域,设置4种地表径流速度10种设计降雨场景,模拟分析在不同重现期设计降雨及不同地表径流速度下研究区的内涝积水特性。结果表明:随着地表径流速度降低,管道排水压力变小,管道排水达标率最高可提升48.05%,且降雨重现期越短,地表径流流速对管道排水压力的削减效果越明显;地表径流流速对检查井溢流量影响显著,随着地表径流速度降低,检查井溢流量峰值最高可减小2 750 m~3,峰现时间最长可滞后56 min,同时随着降雨重现期增长,地表径流流速对检查井溢流量的削减效果减弱;研究区低、高风险区淹没面积随地表径流速度降低,最高可分别减小1.64万、8.37万m~2,但中风险区淹没面积变化反复。     

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.     

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.     

Influence of applied voltage and conductive material in DIET promotion for methane generation

The utilization of biological-, electrode- and conductive material-mediated direct interspecies electron transfer (DIET) between exoelectrogenic bacteria and methanogenic archaea for enhancing methane productivity is widely reported in the literature. However, two cardinal questions are still controversial, i.e., which applied voltage value would be more recommended to enhance methane generation? and how the DIET over IIET has the upper hand in enhancing methane productivity? Herein, the influence of different applied voltages to promote biological-, conductive- and electrode-mediated DIET was investigated in MEC-AD reactors with conductive material. Polarized bioelectrodes induced electrode-mediated DIET (eDIET) and biological DIET (bDIET), in addition to cDIET (conductive material-mediated DIET), improved the methane yield to 315.40 mL/g COD_r with an applied voltage of 0.9 V. Whereas further increase of applied voltage 1.2 V, lessened methane production efficiency due to high-voltage inhibition and adverse effect on DIET promotion. The anaerobic digestion coupled microbial electrolysis cells with optimal electric potential selectively promotes the DIET through polarized electrodes were confirmed through microbial analysis. As the contribution of DIET increased to 80%, the methane yield increased, and the substrate residue decreased, resulting in a significant improvement in methane production.