Structural origin of gap states in semicrystalline polymers and the implications for charge transport

利用纳米束电子衍射的机器学习绘制半结晶聚合物中的取向

Mapping Order in Semicrystalline Polymers using Machine Learning of Nanobeam Electron Diffraction

研究利用机器学习模型从合成数据中检测聚合物衍射峰及其强度，相比传统相关峰检测算法，该模型速度更快且性能更优，为4DSTEM实验近实时可视化开辟可能，有助于理解有机混合离子电子导体结构与性能关系。

Two-dimensional spatial coherence of excitons in semicrystalline polymeric semiconductors: The effect of molecular weight

The electronic properties of macromolecular semiconductor thin films depend profoundly on their solid-state microstructure, which in turn is governed, among other things, by the processing conditions selected and the polymer chemical nature and molecular weight. Specifically, low-molecular-weight materials form crystalline domains of cofacially $π$-stacked molecules, while the usually entangled nature of higher molecular-weight polymers leads to microstructures comprised of molecularly ordered crystallites interconnected by amorphous regions. Here, we examine the interplay between extended exc…

多相半结晶微结构驱动纯塑料半导体中的激子解离

Multi-phase semicrystalline microstructures drive exciton dissociation in neat plastic semiconductors

本研究通过时间分辨PL光谱揭示P3HT中分子量依赖的微结构（单相与两相）如何影响电荷光生与激子解离，发现两相界面无序区高度离域激子的非本征解离产率及分布与微结构密切相关。

Inhomogeneous transport in model hydrated polymer electrolyte supported ultra-thin films

Structure of polymer electrolytes membranes, e.g., Nafion, inside fuel cell catalyst layers has significant impact on the electrochemical activity and transport phenomena that determine cell performance. In those regions, Nafion can be found as an ultra-thin film, coating the catalyst and the catalyst support surfaces. The impact of the hydrophilic/hydrophobic character of these surfaces on the structural formation of the films and, in turn, on transport properties, has not been sufficiently explored yet. Here, we report about classical Molecular Dynamics simulations of hydrated Nafion thin-fi…

Single-molecule force spectroscopy with photoluminescent semiconducting polymers: Harnessing entropy

We discuss implications of a recent experimental breakthrough which uses a fluorescence-doped flexible semiconducting polymer to construct a single-molecule sensor which can detect ultra-weak forces in the molecular environment, with a grey scale down to 300 femtonewtons.

湿法聚合物转移的单层MoS2中应变与电荷转移掺杂的评估：对场效应晶体管的启示

Evaluation of strain and charge-transfer doping in wet-polymeric transferred monolayer MoS2: implications for field effect transistors

本研究利用拉曼和光致发光光谱系统探究了湿法转移过程中聚合物残留物对单层MoS2光学和电学性质的影响，发现不同转移方法会引入不同的应变与掺杂行为，并证实表面能辅助转移技术能最小化缺陷，为高性能二维光电器件的制造提供了优化指导。

Entanglement and weak interaction driven mobility of small molecules in polymer networks

Diffusive transport of small molecules within the internal structures of biological and synthetic material systems is complex because the crowded environment presents chemical and physical barriers to mobility. We explored this mobility using a synthetic experimental system of small dye molecules diffusing within a polymer network at short time scales. We find that the diffusion of inert molecules is inhibited by the presence of the polymers. Counter-intuitively, small, hydrophobic molecules display smaller reduction in mobility and also able to diffuse faster through the system by leveraging …

Elimination of Extreme Boundary Scattering via Polymer Thermal Bridging in Silica Nanoparticle Packings: Implications for Thermal Management

Recent advances in our understanding of thermal transport in nanocrystalline systems are responsible for the integration of new technologies into advanced energy systems, including thermoelectric refrigeration systems and renewable energy platforms. However, there is little understanding of heat energy transport mechanisms that govern the thermal properties of disordered nanocomposites. In this work, we explore thermal transport mechanisms in disordered packings of amorphous nanoparticles with and without a polymer filling the interstices in order to quantify the impact of thermal boundary sca…

交联高分子链机械解折叠动力学的理论研究及其对单分子拉伸实验的启示

Theoretical studies of the kinetics of mechanical unfolding of cross-linked polymer chains and their implications for single molecule pulling experiments

我们用动力学蒙特卡罗模拟研究了机械载荷下交联聚合物链的展开动力学。当链条的两端被拉开时，每个交叉点传递的力都会增加，直到它断裂。随机交联断裂过程被假定为受一阶动力学与速率，指数依赖于所传输的力。我们已经进行了随机搜索，以确定最佳的交联结构，其展开需要一个大的作用力（强度的措施）和/或大的耗散能量（韧性的措施）。我们发现，这样的最佳链总是涉及交叉链接安排，形成平行股。这些最佳股线的位置通常取决于加载速率。具有少量交叉链接的最佳链被发现几乎与具有大量交叉链接的最佳链一样坚固和坚韧。此外，具有少量交叉链接的链的最优性可以容易地通过随机添加交叉链接而被破坏。目前的研究结果是相关的单分子力探针光谱研究的机械展开的承重蛋白质，其原生拓扑结构往往涉及平行链的安排类似的最佳配置中确定的研究的解释。

聚合物材料接触起电中的热力学驱动力

Thermodynamic driving forces in contact electrification between polymeric materials

本研究通过全原子分子动力学模拟，基于水合离子自由能预测聚合物接触起电的电荷转移方向，证实热力学驱动的离子转移对其有重要影响，为接触起电机制提供了分子层面的新证据。

固态效应对PPV激子态和光学性质的影响

Solid state effects on exciton states and optical properties of PPV

我们进行从头计算的光学性质的一个典型的半导体共轭聚合物，聚对苯乙炔，在孤立的链和结晶包装。为了获得激子能量和实空间波函数的结果，我们明确地包括电子空穴相互作用的密度矩阵形式主义。我们发现，晶体排列的细节对光学性质有着至关重要的影响，导致更丰富的激子结构和开放的非辐射衰减通道。这对聚合物薄膜的光学活性和光电应用具有影响。