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

다중혈관 관상동맥 환자에서 y-문합을 이용하여 양쪽 내흉동맥만을 사용한 우회술의 조기 성적

Lithium-ion batteries have had a profound impact on our daily life, but inherent limitations make it difficult for Li-ion chemistries to meet the growing demands for portable electronics, electric vehicles and grid-scale energy storage. Therefore, chemistries beyond Li-ion are currently being investigated and need to be made viable for commercial applications. The use of metallic Li is one of the most favoured choices for next-generation Li batteries, especially Li-S and Li-air systems. After falling into oblivion for several decades because of safety concerns, metallic Li is now ready for a revival, thanks to the development of investigative tools and nanotechnology-based solutions. In this Review, we first summarize the current understanding on Li anodes, then highlight the recent key progress in materials design and advanced characterization techniques, and finally discuss the opportunities and possible directions for future development of Li anodes in applications.

Reviving the lithium metal anode for high-energy batteries

The lithium metal battery is strongly considered to be one of the most promising candidates for high-energy-density energy storage devices in our modern and technology-based society. However, uncontrollable lithium dendrite growth induces poor cycling efficiency and severe safety concerns, dragging lithium metal batteries out of practical applications. This review presents a comprehensive overview of the lithium metal anode and its dendritic lithium growth. First, the working principles and technical challenges of a lithium metal anode are underscored. Specific attention is paid to the mechanistic understandings and quantitative models for solid electrolyte interphase (SEI) formation, lithium dendrite nucleation, and growth. On the basis of previous theoretical understanding and analysis, recently proposed strategies to suppress dendrite growth of lithium metal anode and some other metal anodes are reviewed. A section dedicated to the potential of full-cell lithium metal batteries for practical applicatio...

Toward Safe Lithium Metal Anode in Rechargeable Batteries: A Review.

Energy production and storage technologies have attracted a great deal of attention for day-to-day applications. In recent decades, advances in lithium-ion battery (LIB) technology have improved living conditions around the globe. LIBs are used in most mobile electronic devices as well as in zero-emission electronic vehicles. However, there are increasing concerns regarding load leveling of renewable energy sources and the smart grid as well as the sustainability of lithium sources due to their limited availability and consequent expected price increase. Therefore, whether LIBs alone can satisfy the rising demand for small- and/or mid-to-large-format energy storage applications remains unclear. To mitigate these issues, recent research has focused on alternative energy storage systems. Sodium-ion batteries (SIBs) are considered as the best candidate power sources because sodium is widely available and exhibits similar chemistry to that of LIBs; therefore, SIBs are promising next-generation alternatives. Recently, sodiated layer transition metal oxides, phosphates and organic compounds have been introduced as cathode materials for SIBs. Simultaneously, recent developments have been facilitated by the use of select carbonaceous materials, transition metal oxides (or sulfides), and intermetallic and organic compounds as anodes for SIBs. Apart from electrode materials, suitable electrolytes, additives, and binders are equally important for the development of practical SIBs. Despite developments in electrode materials and other components, there remain several challenges, including cell design and electrode balancing, in the application of sodium ion cells. In this article, we summarize and discuss current research on materials and propose future directions for SIBs. This will provide important insights into scientific and practical issues in the development of SIBs.

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Sodium-ion batteries: present and future

Lightweight structural materials with high strength are desirable for advanced applications in transportation, construction, automotive, and aerospace. Bamboo is one of the fastest growing plants with a peak growth rate up to 100 cm per day. Here, a simple and effective top-down approach is designed for processing natural bamboo into a lightweight yet strong bulk structural material with a record high tensile strength of ≈1 GPa and toughness of 9.74 MJ m-3 . More specifically, bamboo is densified by the partial removal of its lignin and hemicellulose, followed by hot-pressing. Long, aligned cellulose nanofibrils with dramatically increased hydrogen bonds and largely reduced structural defects in the densified bamboo structure contribute to its high mechanical tensile strength, flexural strength, and toughness. The low density of lignocellulose in the densified bamboo leads to a specific strength of 777 MPa cm3 g-1 , which is significantly greater than other reported bamboo materials and most structural materials (e.g., natural polymers, plastics, steels, and alloys). This work demonstrates a potential large-scale production of lightweight, strong bulk structural materials from abundant, fast-growing, and sustainable bamboo.

A Strong, Tough, and Scalable Structural Material from Fast-Growing Bamboo.

Lithium metal is considered the ideal anode material for Li-ion-based batteries because it exhibits the highest specific capacity and lowest redox potential for this type of cells. However, growth of Li dendrites, unstable solid electrolyte interphases, low Coulombic efficiencies, and safety hazards have significantly hindered the practical application of metallic Li anodes. Herein, we propose a three-dimensional (3D) carbon nanotube sponge (CNTS) as a Li deposition host. The high specific surface area of the CNTS enables homogenous charge distribution for Li nucleation and minimizes the effective current density to overcome dendrite growth. An additional conformal Al2O3 layer on the CNTS coated by atomic layer deposition (ALD) robustly protects the Li metal electrode/electrolyte interface due to the good chemical stability and high mechanical strength of the layer. The Li@ALD-CNTS electrode exhibits stable voltage profiles with a small overpotential ranging from 16 to 30 mV over 100 h of cycling at 1.0 mA·cm–2. Moreover, the electrodes display a dendrite-free morphology after cycling and a Coulombic efficiency of 92.4% over 80 cycles at 1.0 mA·cm–2 in an organic carbonate electrolyte, thus demonstrating electrochemical stability superior to that of planar current collectors. Our results provide an important strategy for the rational design of current collectors to obtain stable Li metal anodes.

A carbon-based 3D current collector with surface protection for Li metal anode

Solution processed, highly conductive films are extremely attractive for a range of electronic devices, especially for printed macroelectronics. For example, replacing heavy, metal-based current collectors with thin, light, flexible, and highly conductive films will further improve the energy density of such devices. Films with two-dimensional building blocks, such as graphene or reduced graphene oxide (RGO) nanosheets, are particularly promising due to their low percolation threshold with a high aspect ratio, excellent flexibility, and low cost. However, the electrical conductivity of these films is low, typically less than 1000 S/cm. In this work, we for the first time report a RGO film with an electrical conductivity of up to 3112 S/cm. We achieve high conductivity in RGO films through an electrical current-induced annealing process at high temperature of up to 2750 K in less than 1 min of anneal time. We studied in detail the unique Joule heating process at ultrahigh temperature. Through a combination...

Reduced Graphene Oxide Films with Ultrahigh Conductivity as Li-Ion Battery Current Collectors

Transparent films or substrates are ubiquitously used in photonics and optoelectronics, with glass and plastics as traditional choice of materials. Transparent films made of cellulose nanofibers are reported recently. However, all these films are isotropic in nature. This work, for the first time, reports a remarkably facile and effective approach to fabricating anisotropic transparent films directly from wood. The resulting films exhibit an array of exceptional optical and mechanical properties. The well-aligned cellulose nanofibers in natural wood are maintained during delignification, leading to an anisotropic film with high transparency (≈90% transmittance) and huge intensity ratio of transmitted light up to 350%. The anisotropic film with well-aligned cellulose nanofibers has a mechanical tensile strength of up to 350 MPa, nearly three times of that of a film with randomly distributed cellulose nanofibers. Atomistic mechanics modeling further reveals the dependence of the film mechanical properties on the alignment of cellulose nanofibers through the film thickness direction. This study also demonstrates guided liquid transport in a mesoporous, anisotropic wood film and its possible application in enabling new nanoelectronic devices. These unique and highly desirable properties of the anisotropic transparent film can potentially open up a range of green electronics and nanofluidics.

Yonggang Yao

Papers

A Strong, Tough, and Scalable Structural Material from Fast-Growing Bamboo.

A carbon-based 3D current collector with surface protection for Li metal anode

Reduced Graphene Oxide Films with Ultrahigh Conductivity as Li-Ion Battery Current Collectors

Anisotropic, Transparent Films with Aligned Cellulose Nanofibers

Flexible, Scalable, and Highly Conductive Garnet-Polymer Solid Electrolyte Templated by Bacterial Cellulose