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

Ju Mei,†,‡,∥ Nelson L. C. Leung,†,‡,∥ Ryan T. K. Kwok,†,‡ Jacky W. Y. Lam,†,‡ and Ben Zhong Tang*,†,‡,§ †HKUST-Shenzhen Research Institute, Hi-Tech Park, Nanshan, Shenzhen 518057, China ‡Department of Chemistry, HKUST Jockey Club Institute for Advanced Study, Institute of Molecular Functional Materials, Division of Biomedical Engineering, State Key Laboratory of Molecular Neuroscience, Division of Life Science, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong, China Guangdong Innovative Research Team, SCUT-HKUST Joint Research Laboratory, State Key Laboratory of Luminescent Materials and Devices, South China University of Technology, Guangzhou 510640, China

Aggregation-Induced Emission: Together We Shine, United We Soar!

As a fascinating conjugated polymer, graphitic carbon nitride (g-C3N4) has become a new research hotspot and drawn broad interdisciplinary attention as a metal-free and visible-light-responsive photocatalyst in the arena of solar energy conversion and environmental remediation. This is due to its appealing electronic band structure, high physicochemical stability, and “earth-abundant” nature. This critical review summarizes a panorama of the latest progress related to the design and construction of pristine g-C3N4 and g-C3N4-based nanocomposites, including (1) nanoarchitecture design of bare g-C3N4, such as hard and soft templating approaches, supramolecular preorganization assembly, exfoliation, and template-free synthesis routes, (2) functionalization of g-C3N4 at an atomic level (elemental doping) and molecular level (copolymerization), and (3) modification of g-C3N4 with well-matched energy levels of another semiconductor or a metal as a cocatalyst to form heterojunction nanostructures. The constructi...

Graphitic Carbon Nitride (g-C3N4)-Based Photocatalysts for Artificial Photosynthesis and Environmental Remediation: Are We a Step Closer To Achieving Sustainability?

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

MnFe2O4 nanoparticles have been synthesized on a large scale by a simple hydrothermal process in a wild condition, and the RGO/MnFe2O4 nanocomposites were also prepared under ultrasonic treatment based on the synthesized nanoparticles. The absorption properties of MnFe2O4/wax, RGO/MnFe2O4/wax and the RGO/MnFe2O4/PVDF (polyvinylidene fluoride) composites were studied; the results indicated that the RGO/MnFe2O4/PVDF composites show the most excellent wave absorption properties. The minimum reflection loss of RGO/MnFe2O4/PVDF composites with filler content of 5 wt % can reach −29.0 dB at 9.2 GHz, and the bandwidth of frequency less than −10 dB is from 8.00 to 12.88 GHz. The wave absorbing mechanism can be attributed to the dielectric loss, magnetic loss and the synergetic effect between RGO+MnFe2O4, RGO+PVDF and MnFe2O4+PVDF.

Enhanced microwave absorption property of reduced graphene oxide (RGO)-MnFe2O4 nanocomposites and polyvinylidene fluoride.

Semiconductor photocatalysis as a desirable technology shows great potential in environmental remediation and renewable energy generation, but its efficiency is severely restricted by the rapid recombination of charge carriers in the bulk phase and on the surface of photocatalysts. Polarization has emerged as one of the most effective strategies for addressing the above-mentioned issues, thus effectively promoting photocatalysis. This review summarizes the recent advances on improvements of photocatalytic activity by polarization-promoted bulk and surface charge separation. Highlighted is the recent progress in charge separation advanced by different types of polarization, such as macroscopic polarization, piezoelectric polarization, ferroelectric polarization, and surface polarization, and the related mechanisms. Finally, the strategies and challenges for polarization enhancement to further enhance charge separation and photocatalysis are discussed.

The Role of Polarization in Photocatalysis

We report the preparation of highly monodisperse ZnO nanoparticles using poly(vinyl pyrrolidone) (PVP) as the capping molecules. The surface-modified ZnO nanoparticles were found to be remarkably stable. The optical absorption shows distinct excitonic features. Markedly enhanced near-band-edge ultraviolet photoluminescence and significantly reduced defect-related green emission were also observed. We attribute this observation to the nearly perfect surface passivation of the ZnO nanoparticles by the PVP molecules. The third-order nonlinear optical response of these PVP-capped ZnO nanoparticles in a dilute solution was found to be significantly larger (by at least two orders of magnitude) than that of the bulk ZnO.

Highly monodisperse polymer-capped ZnO nanoparticles: Preparation and optical properties

Tunable High-Performance Microwave Absorption of Co1–xS Hollow Spheres Constructed by Nanosheets within Ultralow Filler Loading

In this work, we demonstrate the systematic and delicate geometry control of Cu2O nanocrystals by taking advantage of the selective surface stabilization effect. A variety of Cu2O architectures, evolved from cubes through truncated cubes, cubooctahedrons, truncated octahedrons and finally to octahedrons, were achieved by simply adjusting the added PVP. Based on the understanding of the intrinsic structural features of the cuprite Cu2O and PVP, we elucidated the underlying shape evolution mechanism. The as-prepared products demonstrated a crystallography-dependent adsorption ability with methyl orange (MeO) as the pollutant. With the advantage of a low cost, high yield and straightforward procedure without pre-formed crystals as sacrificial templates, this method may provide a good starting point for the study of shape construction and morphology-dependent properties of other nanocrystals.

Lin Guo

Papers

Enhanced microwave absorption property of reduced graphene oxide (RGO)-MnFe2O4 nanocomposites and polyvinylidene fluoride.

The Role of Polarization in Photocatalysis

Highly monodisperse polymer-capped ZnO nanoparticles: Preparation and optical properties

Tunable High-Performance Microwave Absorption of Co1–xS Hollow Spheres Constructed by Nanosheets within Ultralow Filler Loading

Delicate control of crystallographic facet-oriented Cu2O nanocrystals and the correlated adsorption ability