用于厚屏蔽小探测器的蒙特卡罗模拟减方差方法研究

反应堆屏蔽计算中经常出现厚屏蔽、小探测器问题，常规蒙特卡罗方法难以有效解决。基于自动重要抽样（AIS）方法，本文提出了小探测器自动重要抽样(SDAIS)方法，并针对小探测器问题，优化了AIS方法的虚粒子赌分裂算法。该方法在自主开发的蒙特卡罗屏蔽程序MCShield上进行了实现。使用NUREG/CR-6115 PWR基准题验证该方法的正确性和计算效率。结果表明，SDAIS方法可有效地解决厚屏蔽小探测器问题，相比AIS方法及传统的重要性方法，计算效率提升1~2个量级。     

应变纤锌矿ZnO/MgxZn1-xO量子点中离子施主束缚激子的光学性质

Within the framework of the effective-mass approximation and the dipole approximation, considering the three-dimensional confinement of the electron and hole and the strong built-in electric field(BEF) in strained wurtzite Zn O/Mg0:25Zn0:75O quantum dots(QDs), the optical properties of ionized donor-bound excitons(D+, X)are investigated theoretically using a variational method. The computations are performed in the case of finite band offset. Numerical results indicate that the optical properties of(D+, X) complexes sensitively depend on the donor position, the QD size and the BEF. The binding energy of(D+, X) complexes is larger when the donor is located in the vicinity of the left interface of the QDs, and it decreases with increasing QD size. The oscillator strength reduces with an increase in the dot height and increases with an increase in the dot radius. Furthermore, when the QD size decreases, the absorption peak intensity shows a marked increment, and the absorption coefficient peak has a blueshift. The strong BEF causes a redshift of the absorption coefficient peak and causes the absorption peak intensity to decrease remarkably. The physical reasons for these relationships have been analyzed in depth.     

Blocked crystallization in capped ultrathin polymer films studied by molecular simulations

The crystallization of capped ultrathin polymer films is closely dependent on film thickness and interfacial interaction. Using dynamic Monte Carlo simulations, the crystallization behaviors of polymer films confined between two substrates were investigated. The crystallization rate of confined polymers is reduced with high interfacial interactions. Above a critical strength of interfacial interaction, polymer crystallization in the thin film is inhibited within the simulation time scales. An increase in film thickness leads to a rise in critical interfacial interaction. In thicker films, the chains have more space to change conformation to form crystal stems. In addition, there are fewer absorbed segments in confined chains for the thicker films, and thus the chains have stronger ability to adjust their conformation. Therefore an increase in film thickness can cause a reduction in the entropic barrier required for the formation of crystals and thus an increase in the critical interfacial interaction. © 2018 Society of Chemical Industry     

Macroscopic and Microscopic Structures of Cesium Lead Iodide Perovskite from Atomistic Simulations

A first‐principles‐based effective Hamiltonian is developed and employed to investigate finite‐temperature structural properties of a prototype of perovskite halides, that is CsPbI₃. Such simulations, when using first‐principles‐extracted coefficients, successfully reproduce the existence of an orthorhombic Pnma state and its iodine octahedral tilting angles around room temperature. However, they also yield a direct transformation from Pnma to cubic $Pm\overline{3}m$ upon heating, unlike measurements that reported the occurrence of an intermediate long‐range‐tilted tetragonal P4/mbm phase in‐between the orthorhombic and cubic phases. Such disagreement, which may cast some doubts about the extent to which first‐principle methods can be trusted to mimic hybrid perovskites, can be resolved by “only” changing one short‐range tilting parameter in the whole set of effective Hamiltonian coefficients. In such a case, some reasonable values of this specific parameter result in the predictions that i) the intermediate P4/mbm state originates from fluctuations over many different tilted states; and ii) the cubic $Pm\overline{3}m$ phase is highly locally distorted and develops strong transverse antiphase correlation between first‐nearest neighbor iodine octahedral tiltings, before undergoing a phase transition to P4/mbm under cooling.     

极限工况下的管网“互联互通”改进方案

在全国天然气管道“主干互联、区域成网”(以下简称“互联互通”)基础格局逐渐形成的背景下,天然气管网规模日益扩大、管道分支和气源增加,并且分布不集中、输送方向可变,使得输气方案更加灵活,可以更好地解决某些地域的供气紧张问题;但受现有站场和设备的限制,暂不能满足某些多线组合极限工况,使得“互联互通”的初衷难以全部实现。为了使得现有的各输气干线在实现“互联互通”之后可以满足更多的多线组合工况,在分析“互联互通”背景下M管网工况变化的基础上,研发了可以进行水力仿真和压气站方案制订的计算软件,并对3种极限工况下的不同输气量情况进行了可行性试算,进而基于试算结果提出了相应的管网改进建议。研究结果表明:(1)经验证,软件计算误差满足要求;(2)在M管道某处增设压气站或在某些输气站场配置压缩机组;(3) M管网改进调整后,可以完成大部分的多线组合极限工况,真正实现“互联互通”的输气方案。结论认为,该研究成果有助于推进全国天然气管网早日实现“互联互通”。     

亲子乐园空调送风方式的数值模拟研究

大型综合室内亲子乐园属于高大空间,设有游乐设施和游戏的特殊性使得对空间的舒适性要求一致,但是送风气流遇阻严重,室内存在较多气流死角,影响室内空气质量和儿童健康。因此其空调设计不仅需要考虑温度、风速的空间均匀度,还要考虑各点的空气龄和PMV-PPD指标。以天津某亲子乐园为研究对象,利用scSTREAM软件对适用于该房间的辐射供冷加新风、置换通风、混合通风三种空调方式的送风效果进行数值模拟分析,从流场的均匀性、人员的热舒适性等方面对模拟结果进行探讨,研究结果表明辐射供冷加新风方式的空间均匀性和PMV指标最佳,混合通风方式的空气龄最小。     

Recent Advances in Conjugated Polymers for Visible-Light-Driven Water Splitting

With the ambition of solving the challenges of the shortage of fossil fuels and their associated environmental pollution, visible-light-driven splitting of water into hydrogen and oxygen using semiconductor photocatalysts has emerged as a promising technology to provide environmentally friendly energy vectors. Among the current library of developed photocatalysts, organic conjugated polymers present unique advantages of sufficient light-absorption efficiency, excellent stability, tunable electronic properties, and economic applicability. As a class of rising photocatalysts, organic conjugated polymers offer high flexibility in tuning the framework of the backbone and porosity to fulfill the requirements for photocatalytic applications. In the past decade, significant progress has been made in visible-light-driven water splitting employing organic conjugated polymers. The recent development of the structural design principles of organic conjugated polymers (including linear, crosslinked, and supramolecular self-assembled polymers) toward efficient photocatalytic hydrogen evolution, oxygen evolution, and overall water splitting is described, thus providing a comprehensive reference for the field. Finally, current challenges and perspectives are also discussed.     

Novel Bi-Doped Amorphous SnOx Nanoshells for Efficient Electrochemical CO2 Reduction into Formate at Low Overpotentials

Engineering novel Sn-based bimetallic materials could provide intriguing catalytic properties to boost the electrochemical CO₂ reduction. Herein, the first synthesis of homogeneous Sn_1−xBi_x alloy nanoparticles (x up to 0.20) with native Bi-doped amorphous SnO_x shells for efficient CO₂ reduction is reported. The Bi-SnO_x nanoshells boost the production of formate with high Faradaic efficiencies (>90%) over a wide potential window (−0.67 to −0.92 V vs RHE) with low overpotentials, outperforming current tin oxide catalysts. The state-of-the-art Bi-SnO_x nanoshells derived from Sn_0.80Bi_0.20 alloy nanoparticles exhibit a great partial current density of 74.6 mA cm⁻² and high Faradaic efficiency of 95.8%. The detailed electrocatalytic analyses and corresponding density functional theory calculations simultaneously reveal that the incorporation of Bi atoms into Sn species facilitates formate production by suppressing the formation of H₂ and CO.     

烟道流量计量标准装置

为了解决我国烟道流量计的量值溯源问题,中国计量科学研究院建立了烟道流量计量标准装置。装置使用可溯源至标准转盘的激光多普勒测速仪作为原级标准器,采用激光多普勒流速剖面扫描和超声流量计波动修正的方式测量标准流量,经校准的8声道超声流量计为工作级标准表,具备了908~104840m3/h的测量能力,扩展不确定度为0.62%(k=2),可对最大口径为1m的流量计进行校准。装置下游测试段包括圆形管段和矩形管段,能够开展烟道流量计测量性能的研究。