Computational Modeling of Protein Stability: Quantitative Analysis Reveals Solutions to Pervasive Problems

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Improved design of peptides exhibiting angiogenic activities for clinical applications

Vascularization is one of the key steps for engraftment in regenerative medicine. Previously one of the authors had discovered peptides exhibiting significant angiogenic activities designated AGP and elucidated the active core. For neovascularization basic fibroblast growth factor is used although permeation can be envisaged. The original AGPs did not suffer from this although their half-life times are short because of decomposition by endogenous enzymes. Several new AGP-libraries have been constructed and their enzymatic resistance has been investigated by the use of human umbilical vein endothelial cells to find candidates for clinical applications.     

Barrier Designs in Perovskite Solar Cells for Long‐Term Stability

Perovskite solar cells (PSCs) have attracted much attention in the past decade and their power conversion efficiency has been rapidly increasing to 25.2%, which is comparable with commercialized solar cells. Currently, the long‐term stability of PSCs remains as a major bottleneck impeding their future commercial applications. Beyond strengthening the perovskite layer itself and developing robust external device encapsulation/packaging technology, integration of effective barriers into PSCs has been recognized to be of equal importance to improve the whole device’s long‐term stability. These barriers can not only shield the critical perovskite layer and other functional layers from external detrimental factors such as heat, light, and H₂O/O₂, but also prevent the undesired ion/molecular diffusion/volatilization from perovskite. In addition, some delicate barrier designs can simultaneously improve the efficiency and stability. In this review article, the research progress on barrier designs in PSCs for improving their long‐term stability is reviewed in terms of the barrier functions, locations in PSCs, and material characteristics. Regarding specific barriers, their preparation methods, chemical/photoelectronic/mechanical properties, and their role in device stability, are further discussed. On the basis of these accumulative efforts, predictions for the further development of effective barriers in PSCs are provided at the end of this review.     

Tin Halide Perovskites: Progress and Challenges

The chemical composition engineering of lead halide perovskites via a partial or complete replacement of toxic Pb with tin has been widely reported as a feasible process due to the suitable ionic radius of Sn and its possibility of existing in the +2 state. Interestingly, a complete replacement narrows the bandgap while a partial replacement gives an anomalous phenomenon involving a further narrowing of bandgap relative to the pure Pb and Sn halide perovskite compounds. Unfortunately, the merits of this anomalous behavior have not been properly harnessed. Although promising progress has been made to advance the properties and performance of Sn‐based perovskite systems, their photovoltaic (PV) parameters are still significantly inferior to those of the Pb‐based analogs. This review summarizes the current progress and challenges in the preparation, morphological and photophysical properties of Sn‐based halide perovskites, and how these affect their PV performance. Although it can be argued that the Pb halide perovskite systems may remain the most sought after technology in the field of thin film perovskite PV, prospective research directions are suggested to advance the properties of Sn halide perovskite materials for improved device performance.     

A Review on Additives for Halide Perovskite Solar Cells

Additives are widely adopted for efficient, stable, and hysteresis‐free perovskite solar cells and play an important role in various breakthroughs of perovskite solar cells (PSCs). Herein the various additives adopted for PSCs are reviewed and their functioning mechanism and influence on device performance is described. The main roles of additives, modulating morphology of perovskite films, stabilizing phase of formamidinium (FA) and cesium (Cs)‐based perovskites, adjusting energy level alignment in PSCs, suppressing nonradiative recombination in perovskites, eliminating hysteresis, enhancing operational stability of PSCs, are summarized.     

Direct Visualization of the Interfacial Degradation of Cathode Coatings in Solid State Batteries: A Combined Experimental and Computational Study

The interfacial instability between a thiophosphate solid electrolyte and oxide cathodes results in rapid capacity fade and has driven the need for cathode coatings. In this work, the stability, evolution, and performance of uncoated, Li₂ZrO₃‐coated, and Li₃B₁₁O₁₈‐coated LiNi_0.5Co_0.2Mn_0.3O₂ cathodes are compared using first‐principles computations and electron microscopy characterization. Li₃B₁₁O₁₈ is identified as a superior coating that exhibits excellent oxidation/chemical stability, leading to substantially improved performance over cells with Li₂ZrO₃‐coated or uncoated cathodes. The chemical and structural origin of the different performance is interpreted using different microscopy techniques which enable the direct observation of the phase decomposition of the Li₂ZrO₃ coating. It is observed that Li is already extracted from the Li₂ZrO₃ in the first charge, leading to the formation of ZrO₂ nanocrystallites with loss of protection of the cathode. After 50 cycles separated (Co, Ni)‐sulfides and Mn‐sulfides can be observed within the Li₂ZrO₃‐coated material. This work illustrates the severity of the interfacial reactions between a thiophosphate electrolyte and oxide cathode and shows the importance of using coating materials that are absolutely stable at high voltage.     

Development of Dopant‐Free Organic Hole Transporting Materials for Perovskite Solar Cells

There has been considerable progress over the last decade in development of the perovskite solar cells (PSCs), with reported performances now surpassing 25.2% power conversion efficiency. Both long‐term stability and component costs of PSCs remain to be addressed by the research community, using hole transporting materials (HTMs) such as 2,2′,7,7′‐tetrakis(N,N′‐di‐pmethoxyphenylamino)‐9,9′‐spirbiuorene(Spiro‐OMeTAD) and poly[bis(4‐phenyl)(2,4,6‐trimethylphenyl)amine] (PTAA). HTMs are essential for high‐performance PSC devices. Although effective, these materials require a relatively high degree of doping with additives to improve charge mobility and interlayer/substrate compatibility, introducing doping‐induced stability issues with these HTMs, and further, additional costs and experimental complexity associated with using these doped materials. This article reviews dopant‐free organic HTMs for PSCs, outlining reports of structures with promising properties toward achieving low‐cost, effective, and scalable materials for devices with long‐term stability. It summarizes recent literature reports on non‐doped, alternative, and more stable HTMs used in PSCs as essential components for high‐efficiency cells, categorizing HTMs as reported for different PSC architectures in addition to use of dopant‐free small molecular and polymeric HTMs. Finally, an outlook and critical assessment of dopant‐free organic HTMs toward commercial application and insight into the development of stable PSC devices is provided.     

Revisiting the Role of Conductivity and Polarity of Host Materials for Long‐Life Lithium–Sulfur Battery

Despite their high theoretical energy density and low cost, lithium–sulfur batteries (LSBs) suffer from poor cycle life and low energy efficiency owing to the polysulfides shuttle and the electronic insulating nature of sulfur. Conductivity and polarity are two critical parameters for the search of optimal sulfur host materials. However, their role in immobilizing polysulfides and enhancing redox kinetics for long‐life LSBs are not fully understood. This work has conducted an evaluation on the role of polarity over conductivity by using a polar but nonconductive platelet ordered mesoporous silica (pOMS) and its replica platelet ordered mesoporous carbon (pOMC), which is conductive but nonpolar. It is found that the polar pOMS/S cathode with a sulfur mass fraction of 80 wt% demonstrates outstanding long‐term cycle stability for 2000 cycles even at a high current density of 2C. Furthermore, the pOMS/S cathode with a high sulfur loading of 6.5 mg cm^?2 illustrates high areal and volumetric capacities with high capacity retention. Complementary physical and electrochemical probes clearly show that surface polarity and structure are more dominant factors for sulfur utilization efficiency and long‐life, while the conductivity can be compensated by the conductive agent involved as a required electrode material during electrode preparation. The present findings shed new light on the design principles of sulfur hosts towards long‐life and highly efficient LSBs.     

Distinct controls over the temporal dynamics of soil carbon fractions after land use change

Soil organic carbon (SOC), the largest terrestrial carbon pool, plays a significant role in soil‐related ecosystem services such as climate regulation, soil fertility and agricultural production. However, its fate under land use change is difficult to predict. A major issue is that SOC comprised of numerous organic compounds with potentially distinct and poorly understood turnover properties. Here we use spatiotemporal measurements of the particulate (POC), mineral‐associated (MOC) and charred SOC (COC) fractions from 176 trials involving changes in land use to assess their underlying controls. We find that the initial pool sizes of each of the three fractions consistently and dominantly control their temporal dynamics after changes in land use (i.e. the baseline effects). The effects of climate, soil physicochemical properties and plant residues, however, are fraction‐ and time‐dependent. Climate and soil properties show similar importance for controlling the dynamics of MOC and COC, while plant residue inputs (in term of their quantity and quality) are much less important. For POC, plant residues and management practices (e.g. the frequency of pasture in crop‐pasture rotation systems) are substantially more important, overriding the influence of climate. These results demonstrate the pivotal role of measuring SOC composition and considering fraction‐specific stabilization and destabilization processes for effective SOC management and reliable SOC predictions.