Design of Functional Carbon Composite Materials for Energy Conversion and Storage

The carbon composite materials have been a research hotspot in the fields of catalysis, energy conversion and so on, because of their features of large structure and morphology variety, good chemical and electrochemical stability, and high electronic conductivity, large specific surface area and rich active sites. This paper summarizes some research progress of carbon composite materials, including assembly methodologies, their structure regulation, properties, and related applications. Moreover, the current challenges and the prospects of these materials are also discussed.     

Monotonicity in high‐order curvilinear finite element arbitrary Lagrangian–Eulerian remap

The remap phase in arbitrary Lagrangian–Eulerian (ALE) hydrodynamics involves the transfer of field quantities defined on a post‐Lagrangian mesh to some new mesh, usually generated by a mesh optimization algorithm. This problem is often posed in terms of transporting (or advecting) some state variable from the old mesh to the new mesh over a fictitious time interval. It is imperative that this remap process be monotonic, that is, not generate any new extrema in the field variables. It is well known that the only linear methods that are guaranteed to be monotonic for such problems are first‐order accurate; however, much work has been performed in developing non‐linear methods, which blend both high and low (first) order solutions to achieve monotonicity and preserve high‐order accuracy when the field is sufficiently smooth. In this paper, we present a set of methods for enforcing monotonicity targeting high‐order discontinuous Galerkin methods for advection equations in the context of high‐order curvilinear ALE hydrodynamics. Published 2014. This article is a U.S. Government work and is in the public domain in the USA.     

Optical analysis of polymer powder materials for Selective Laser Sintering

This study increases the basic understanding of optical material properties of polymer powders used in selective laser sintering (SLS). Therefore, different polymer powder materials were analyzed regarding their optical material properties with an integration spheres measurement setup. By the measurements a direct connection between the absorption behavior of the solid material and the overall optical material characteristics of the same material in powdery form could be shown. The results were used to develop an advanced explanation model for the optical material properties of powders. At present, existing explanation models only consider the occurring of multiple reflections in the gaps between the particles to explain the overall optical material properties of powder materials. Thus, by also considering the absorption behavior of the single particles, the basic understanding of the beam-matter interaction and their effect on the optical material properties of powder materials can be expanded.     

Hybrid cyclotriphosphazene–polysiloxane–nano-SiO2 composites with improved mechanical properties

Starting from the functional cyclotriphosphazene, polysiloxane and nano-SiO₂ precursors, three new hybrid nanocomposites with reinforced mechanical properties were prepared. Young’s modulus values for all the composite samples are similar in the range of 7–11 MPa, stress at fracture increases with the nano-SiO₂ content increase in the material and reaches a maximum value of 36 MPa for the composite with 20% nano-SiO₂. The nanocomposites investigated are elastic and demonstrate the ability to be deformed without failure up to 54% strain.     

二维CdO的低晶格热导率研究

寻求具有较小晶格热导率k_lat的高热电性能的二维材料具有重要意义。基于从头计算和声子玻耳兹曼输运理论,该研究首先对二维CdO结构进行优化,并通过计算声子谱验证了单层CdO的动力学稳定性。在此基础上详细研究了单层CdO的声子输运性质。计算表明在室温下单层CdO的晶格热导率k_lat约为5.7 W/(m·K),低于单层石墨烯、磷烯、黑磷和MoS₂等二维材料的晶格热导率。其中,Z方向声学模式(Z-direction acoustic, ZA),横声学支(transverse acoustic,TA),纵声学支(longitudinal acoustic, LA),Z方向光学模式(Z-direction optical, ZO),横光学支(transverse optical, TO),纵光学支(longitudinal optical, LO)对k_lat的百分比贡献分别为73.7％、13.9％、3.7％、2.8％、4.7％和1.2％。研究发现,ZA、TA、LA声学支和光学支之间的强散射是导致单层CdO低热导率的原因。本文计算结果可用于指导基于CdO的低维热电器件的设计。     

酰胺功能化修饰琼脂糖/硅胶复合材料的制备及吸附性能研究

采用溶胶-凝胶法,以氧化琼脂糖和四甲氧基硅烷为前驱体,通过水解、缩聚反应制得琼脂糖/硅胶复合材料,进一步利用开环、"巯-烯"点击和酰胺化反应对复合材料实现酰胺基团功能化修饰.借助红外光谱(FT-IR)、X射线光电子能谱(XPS)、扫描电子显微镜(SEM)对所制备复合材料进行结构、组成和微观形貌表征.以制备的酰胺功能化修饰琼脂糖/硅胶复合材料为吸附剂,探讨其对莱克多巴胺的吸附过程,实验考察了溶剂、吸附时间、莱克多巴胺的初始浓度等对吸附的影响.结果表明:经过修饰反应酰胺基团成功接枝到琼脂糖/硅胶复合材料,该材料颗粒呈球形,粒径在2～3μm之间;复合材料对莱克多巴胺表现出良好的吸附性能,吸附过程50 min达到平衡,适合准二级动力学特征,属化学吸附,吸附等温线符合Freundlich模型;复合材料经过6次吸附解析,再生后对莱克多巴胺的吸附率仅有小幅下降,表明具有较好的循环再生吸附能力.     

3D打印贝壳仿生复合材料的拉伸力学行为

采用硬质和软质双组分材料,通过调控两种基体材料的装配夹角,采用光固化3D打印技术制备了不同装配方式的仿贝壳珍珠层复合材料,开展了准静态拉伸实验,结合扫描电镜观察,分析了其拉伸力学性能、断裂及能量耗散机理。研究结果表明,保持胞元边长不变,随着面内装配角度增加,仿贝壳珍珠层复合材料的强度呈线性增加趋势,断裂应变呈线性减小的趋势;随着面外装配角度增大,断裂应变呈线性减小趋势,而强度在面外装配角小于45°时呈增强趋势,超过45°时趋于稳定;面外装配角度为45°时,材料的强度达到最大值。试样在断裂前主要通过硬质材料的拔出、软/硬相界面处微裂纹的生成及微裂纹在扩展过程中的合并和偏转等方式耗散能量。     

单层n型MoS2/p型c-Si异质结太阳电池数值模拟

单层二硫化钼(MoS₂)是一种具有优异光电性能的半导体材料,在太阳能能量转换中表现出很大的应用潜力。本文基于AMPS模拟软件,对单层n型MoS₂/p型c-Si异质结太阳电池进行了数值模拟与分析。通过模拟优化,n型MoS₂的电子亲和能为3.75 eV、掺杂浓度为10¹⁸ cm^-3,p型c-Si的掺杂浓度为10¹⁷ cm^-3时,太阳电池能够取得最高22.1%的转换效率。最后模拟了n型MoS₂/p型c-Si异质结界面处的界面态对太阳电池性能的影响,发现界面态密度超过10¹¹ cm^-2·eV^-1时会严重影响太阳电池的光伏性能。     

应变对单层砷烯结构拉曼散射的影响

应用密度泛函理论对应变下的单层砷烯拉曼光谱的变化进行研究.由于材料的结构对称性较低，由外部应力诱发的形变不仅可以造成拉曼模式分裂，还可以引发拉曼模式偏移.计算表明：拉曼峰位的变化与应变正相关，建立了应变与峰位移动间的定量关系，为在实验中识别砷烯结构的应变提供依据.     

硫钒铜矿化合物电子结构和电致变色特性的第一原理研究

基于密度泛函的第一原理赝势平面波方法，计算晶体结构、电子结构和光学性质，研究硫钒铜矿化合物Cu₃VS₄、Cu₃NbS₄和Cu₃TaS₄的电子输运及电致变色特性，探讨作为透明半导体材料应用于太阳能电池和电致变色器件的可能性.电子结构的计算表明这类化合物是间接带隙半导体，其电子能带的导带底和价带顶分别位于布里渊区的X点和R点.价带顶的电子本征态主要来自于Cu原子的d电子轨道，而导带底电子态主要来源于VB族元素原子的d电子轨道.能带结构、电荷布居分析、电子局域化函数和光吸收及反射谱的计算表明这些硫钒铜矿化合物属于极性共价半导体，具有较高的电荷迁移率和优良的电致变色特性，可应用于高效电致变色器件.