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

Civilization continues to be transformed by our ability to harness energy beyond human and animal power. A series of industrial and agricultural revolutions have allowed an increasing fraction of the world population to heat and light their homes, fertilize and irrigate their crops, connect to one another and travel around the world. All of this progress is fuelled by our ability to find, extract and use energy with ever increasing dexterity. Research in materials science is contributing to progress towards a sustainable future based on clean energy generation, transmission and distribution, the storage of electrical and chemical energy, energy efficiency, and better energy management systems.

The path towards sustainable energy

This article provides an up-to-date perspective on the use of anion-exchange membranes in fuel cells, electrolysers, redox flow batteries, reverse electrodialysis cells, and bioelectrochemical systems (e.g. microbial fuel cells). The aim is to highlight key concepts, misconceptions, the current state-of-the-art, technological and scientific limitations, and the future challenges (research priorities) related to the use of anion-exchange membranes in these energy technologies. All the references that the authors deemed relevant, and were available on the web by the manuscript submission date (30th April 2014), are included.

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Anion-exchange membranes in electrochemical energy systems

Although current high-energy-density lithium-ion batteries (LIBs) have taken over the commercial rechargeable battery market, increasing concerns about limited lithium resources, high cost, and insecurity of organic electrolyte scale-up limit their further development. Rechargeable aqueous zinc-ion batteries (ZIBs), an alternative battery chemistry, have paved the way not only for realizing environmentally benign and safe energy storage devices but also for reducing the manufacturing costs of next-generation batteries. This Review underscores recent advances in aqueous ZIBs; these include the design of a highly reversible Zn anode, optimization of the electrolyte, and a wide range of cathode materials and their energy storage mechanisms. We also present recent advanced techniques that aim at overcoming the current issues in aqueous ZIB systems. This Review on the future perspectives and research directions will provide a guide for future aqueous ZIB study.

Recent Advances in Aqueous Zinc-Ion Batteries

Large-scale deployment of intermittent renewable energy (namely wind energy and solar PV) may entail new challenges in power systems and more volatility in power prices in liberalized electricity markets. Energy storage can diminish this imbalance, relieving the grid congestion, and promoting distributed generation. The economic implications of grid-scale electrical energy storage technologies are however obscure for the experts, power grid operators, regulators, and power producers. A meticulous techno-economic or cost-benefit analysis of electricity storage systems requires consistent, updated cost data and a holistic cost analysis framework. To this end, this study critically examines the existing literature in the analysis of life cycle costs of utility-scale electricity storage systems, providing an updated database for the cost elements (capital costs, operational and maintenance costs, and replacement costs). Moreover, life cycle costs and levelized cost of electricity delivered by electrical energy storage is analyzed, employing Monte Carlo method to consider uncertainties. The examined energy storage technologies include pumped hydropower storage, compressed air energy storage (CAES), flywheel, electrochemical batteries (e.g. lead–acid, NaS, Li-ion, and Ni–Cd), flow batteries (e.g. vanadium-redox), superconducting magnetic energy storage, supercapacitors, and hydrogen energy storage (power to gas technologies). The results illustrate the economy of different storage systems for three main applications: bulk energy storage, T&D support services, and frequency regulation.

Electrical energy storage systems: A comparative life cycle cost analysis

With the increasing need to seamlessly integrate renewable energy with the current electricity grid, which itself is evolving into a more intelligent, efficient, and capable electrical power system, it is envisioned that energy-storage systems will play a more prominent role in bridging the gap between current technology and a clean sustainable future in grid reliability and utilization. Redox flow battery technology is a leading approach in providing a well-balanced solution for current challenges. Here, recent progress in the research and development of redox flow battery technology, including cell-level components of electrolytes, electrodes, and membranes, is reviewed. The focus is on new redox chemistries for both aqueous and non-aqueous systems.

Recent Progress in Redox Flow Battery Research and Development

http://ma.ecsdl.org/content/MA2012-02/5/393.full.pdf

Recent Progress in Redox Flow Battery Research and Development at Pacific Northwest National Lab

Conventional redox flow batteries have low energy densities Here the authors present an aqueous redox flow battery with an ambipolar and bifunctional zinc-polyiodide electrolyte, which exhibits an energy density approaching to that of lithium ion batteries

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Ambipolar zinc-polyiodide electrolyte for a high-energy density aqueous redox flow battery

Employing electrolytes containing Bi3+, bismuth nanoparticles are synchronously electrodeposited onto the surface of a graphite felt electrode during operation of an all-vanadium redox flow battery (VRFB). The influence of the Bi nanoparticles on the electrochemical performance of the VRFB is thoroughly investigated. It is confirmed that Bi is only present at the negative electrode and facilitates the redox reaction between V(II) and V(III). However, the Bi nanoparticles significantly improve the electrochemical performance of VRFB cells by enhancing the kinetics of the sluggish V(II)/V(III) redox reaction, especially under high power operation. The energy efficiency is increased by 11% at high current density (150 mA·cm–2) owing to faster charge transfer as compared with one without Bi. The results suggest that using Bi nanoparticles in place of noble metals offers great promise as high-performance electrodes for VRFB application.

Bin Li

Papers

Recent Progress in Redox Flow Battery Research and Development

Recent Progress in Redox Flow Battery Research and Development at Pacific Northwest National Lab

Ambipolar zinc-polyiodide electrolyte for a high-energy density aqueous redox flow battery

Bismuth nanoparticle decorating graphite felt as a high-performance electrode for an all-vanadium redox flow battery.

Cost and performance model for redox flow batteries