There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality.

Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …

I and i

Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

The ever-growing demand for advanced rechargeable lithium-ion batteries in portable electronics and electric vehicles has spurred intensive research efforts over the past decade. The key to sustaining the progress in Li-ion batteries lies in the quest for safe, low-cost positive electrode (cathode) materials with desirable energy and power capabilities. One approach to boost the energy and power densities of batteries is to increase the output voltage while maintaining a high capacity, fast charge–discharge rate, and long service life. This review gives an account of the various emerging high-voltage positive electrode materials that have the potential to satisfy these requirements either in the short or long term, including nickel-rich layered oxides, lithium-rich layered oxides, high-voltage spinel oxides, and high-voltage polyanionic compounds. The key barriers and the corresponding strategies for the practical viability of these cathode materials are discussed along with the optimization of electrolytes and other cell components, with a particular emphasis on recent advances in the literature. A concise perspective with respect to plausible strategies for future developments in the field is also provided.

High-voltage positive electrode materials for lithium-ion batteries

Safety concerns about organic media-based batteries are the key public arguments against their widespread usage. Aqueous batteries (ABs), based on water which is environmentally benign, provide a promising alternative for safe, cost-effective, and scalable energy storage, with high power density and tolerance against mishandling. Research interests and achievements in ABs have surged globally in the past 5 years. However, their large-scale application is plagued by the limited output voltage and inadequate energy density. We present the challenges in AB fundamental research, focusing on the design of advanced materials and practical applications of whole devices. Potential interactions of the challenges in different AB systems are established. A critical appraisal of recent advances in ABs is presented for addressing the key issues, with special emphasis on the connection between advanced materials and emerging electrochemistry. Last, we provide a roadmap starting with material design and ending with the commercialization of next-generation reliable ABs.

/pdf/roadmap-for-advanced-aqueous-batteries-from-design-of-1xqgvunnyt.pdf

Roadmap for advanced aqueous batteries: From design of materials to applications.

Research on redox-flow batteries (RFBs) is currently experiencing a significant upturn, stimulated by the growing need to store increasing quantities of sustainably generated electrical energy. RFBs are promising candidates for the creation of smart grids, particularly when combined with photovoltaics and wind farms. To achieve the goal of "green", safe, and cost-efficient energy storage, research has shifted from metal-based materials to organic active materials in recent years. This Review presents an overview of various flow-battery systems. Relevant studies concerning their history are discussed as well as their development over the last few years from the classical inorganic, to organic/inorganic, to RFBs with organic redox-active cathode and anode materials. Available technologies are analyzed in terms of their technical, economic, and environmental aspects; the advantages and limitations of these systems are also discussed. Further technological challenges and prospective research possibilities are highlighted.

https://onlinelibrary.wiley.com/doi/pdf/10.1002/anie.201604925

Redox-Flow Batteries: From Metals to Organic Redox-Active Materials

Secondary batteries have received huge attention due to their attractive features in applications of large-scale energy storage and portable electronic devices, as well as electrical vehicles. In a secondary battery, a membrane plays the role of separating the anode and cathode to prevent the occurrence of a short circuit, while allowing the transport of charge carriers to achieve a complete circuit. The properties of a membrane will largely determine the performance of a battery. In this article, we review the research and development progress of porous membranes in secondary battery technologies, such as lithium-based batteries together with flow batteries. The preparation methods as well as the required properties of porous membranes in different secondary battery technologies will be elucidated thoroughly and deeply. Most importantly, this review will mainly focus on the optimization and modification of porous membranes in different secondary battery systems. And various modifications on commercial porous membranes along with novel membrane materials are widely discussed and summarized. This review will help to optimize the membrane material for different secondary batteries, and favor the understanding of the preparation–structure–performance relationship of porous membranes in different secondary batteries. Therefore, this review will provide an extensive, comprehensive and professional reference to design and construct high-performance porous membranes.

Porous membranes in secondary battery technologies

Porous polybenzimidazole membranes with ultra-high selectivity and stability were designed and fabricated for vanadium flow batteries. The combination of the facile fabrication procedure, high performance, the low cost of the starting materials and easy up-scaling makes the PBI porous membrane currently by far the most promising candidate for vanadium flow batteries.

Advanced porous membranes with ultra-high selectivity and stability for vanadium flow batteries

Zeolites are crystalline microporous aluminosilicates with periodic arrangements of cages and well-defined channels, which make them very suitable for separating ions of different sizes, and thus also for use in battery applications. Herein, an ultra-thin ZSM-35 zeolite flake was introduced onto a poly(ether sulfone) based porous membrane. The pore size of the zeolite (ca. 0.5 nm) is intermediary between that of hydrated vanadium ions (>0.6 nm) and protons ( 99 % and an energy efficiency of >81 % at 200 mA cm−2, which is by far the highest value ever reported. These convincing results indicate that zeolite-coated membranes are promising in battery applications.

A Highly Ion-Selective Zeolite Flake Layer on Porous Membranes for Flow Battery Applications

Zinc-based flow batteries (ZFBs) are well suitable for stationary energy storage applications because of their high energy density and low-cost advantages. Nevertheless, their wide application is still confronted with challenges, which are mainly from advanced materials. Therefore, research on advanced materials for ZFBs in terms of electrodes, membranes, and electrolytes as well as their chemistries are of the utmost importance. Herein, the focus is on the scientific understandings of the fundamental design of these advanced materials and their chemistries in relation to the battery performance. The principles of using different materials in different ZFB technologies, the functions and structure of the materials, and further material improvements are discussed in detail. Finally, the challenges and prospects of ZFBs are summarized as well. This review provides valuable instruction on how to design and develop new materials as well as new chemistries for ZFBs.

Advanced Materials for Zinc-Based Flow Battery: Development and Challenge.

The degradation mechanism of hydrocarbon ion exchange membranes under vanadium flow battery (VFB) medium was investigated and clarified for the first time. This work will be highly beneficial for improving the chemical stability of hydrocarbon ion exchange membranes, which is one of the most challenging issues for VFB application.

Zhizhang Yuan

Papers

Porous membranes in secondary battery technologies

Advanced porous membranes with ultra-high selectivity and stability for vanadium flow batteries

A Highly Ion-Selective Zeolite Flake Layer on Porous Membranes for Flow Battery Applications

Advanced Materials for Zinc-Based Flow Battery: Development and Challenge.

Degradation mechanism of sulfonated poly(ether ether ketone) (SPEEK) ion exchange membranes under vanadium flow battery medium