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

Titanium Dioxide Nanomaterials: Synthesis, Properties, Modifications, and Applications

Nanocrystals are fundamental to modern science and technology. Mastery over the shape of a nanocrystal enables control of its properties and enhancement of its usefulness for a given application. Our aim is to present a comprehensive review of current research activities that center on the shape-controlled synthesis of metal nanocrystals. We begin with a brief introduction to nucleation and growth within the context of metal nanocrystal synthesis, followed by a discussion of the possible shapes that a metal nanocrystal might take under different conditions. We then focus on a variety of experimental parameters that have been explored to manipulate the nucleation and growth of metal nanocrystals in solution-phase syntheses in an effort to generate specific shapes. We then elaborate on these approaches by selecting examples in which there is already reasonable understanding for the observed shape control or at least the protocols have proven to be reproducible and controllable. Finally, we highlight a number of applications that have been enabled and/or enhanced by the shape-controlled synthesis of metal nanocrystals. We conclude this article with personal perspectives on the directions toward which future research in this field might take.

Shape‐Controlled Synthesis of Metal Nanocrystals: Simple Chemistry Meets Complex Physics?

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.

Since the discovery of mechanically exfoliated graphene in 2004, research on ultrathin two-dimensional (2D) nanomaterials has grown exponentially in the fields of condensed matter physics, material science, chemistry, and nanotechnology. Highlighting their compelling physical, chemical, electronic, and optical properties, as well as their various potential applications, in this Review, we summarize the state-of-art progress on the ultrathin 2D nanomaterials with a particular emphasis on their recent advances. First, we introduce the unique advances on ultrathin 2D nanomaterials, followed by the description of their composition and crystal structures. The assortments of their synthetic methods are then summarized, including insights on their advantages and limitations, alongside some recommendations on suitable characterization techniques. We also discuss in detail the utilization of these ultrathin 2D nanomaterials for wide ranges of potential applications among the electronics/optoelectronics, electrocat...

Recent Advances in Ultrathin Two-Dimensional Nanomaterials

CNT/crystalline Fe nanocomposites (see Figure) have excellent microwave-absorption characteristics. This absorption property is shown to result from the confinement of crystalline Fe in carbon nanoshells, deriving mainly from magnetic rather than electric effects-the complex permittivity and permeability depend both on the shape and phase of the CNT/Fe nanocapsulates.

Microwave Absorption Enhancement and Complex Permittivity and Permeability of Fe Encapsulated within Carbon Nanotubes

Novel CdS quantum dots (QDs) sensitized TiO2 nanotube-array photoelectrodes were investigated for their photoelectrochemical (PEC) performance. The highly ordered TiO2 nanotube arrays were synthesized by anodic oxidation and CdS QDs were deposited into the pores of the nanotube arrays by a sequential chemical bath deposition method. It is found that the CdS QDs deposited in the pores of the TiO2 nanotube arrays may significantly increase the liquid junction PEC short circuit photocurrent (from 0.22 to 7.82 mA/cm2) and cell efficiency (up to 4.15%). These results clearly demonstrate that the unique nanotube structure can facilitate the propagation and kinetic separation of photogenerated charges, suggesting potentially important applications of the inorganic QDs sensitized TiO2 nanotube-array films in solar cell applications.

CdS quantum dots sensitized TiO2 nanotube-array photoelectrodes.

A new type of crystalline trititanate nanotube (see Figure and inside front cover for a 3D drawing) has been synthesized in a single alkali treatment. Novel formation mechanisms of the nanotubes are proposed based on a series of experiments. In the process, NaOH can be regarded as a catalyst and a reusable source. The synthetic method is extremely inexpensive and may be applied to synthesize other oxide nanostructures.

Trititanate nanotubes made via a single alkali treatment

Well crystallized nanoscale tubular materials have been synthesized via the reaction of TiO2 crystals of either anatase or rutile phase and NaOH aqueous solution. The atomic structure of the synthesized tubular material is imaged by high-resolution transmission electron microscopy (HRTEM), and the composition of individual tubular structures is determined using selected area energy dispersive X-ray spectroscopy (EDX). Our results show that the tubular materials are well crystallized tubes with an average diameter of about 9 nm and little dispersion, and are composed of mainly titanium and oxygen. The atomic ratio of O/Ti is found, however, to vary from tube to tube. Detailed electron and x-ray diffraction studies show that the structure of our titanium oxide nanotubes do not agree with those made of TiO2 crystals with either anatase or rutile phase. HRTEM observations revealed that the titanium oxide nanotubes usually have multiple shells, in analogy with multiwalled carbon nanotubes, but the shell spacin...

Preparation and structure analysis of titanium oxide nanotubes

A comprehensive chemical and structural analysis is made of a new type of trititanate nanotube, which is synthesized via the reaction of TiO2 particles with NaOH aqueous solution. It is found that the trititanate nanotubes are multi-walled scroll nanotubes with an inter-shell spacing of about 0.78 nm and an average diameter of about 9 nm. An atomic model of the nanotube is derived based on information from powder X-ray diffraction, selective-area electron diffraction, high-resolution electron microscopy and structure simulations. A model nanotube may be constructed by wrapping a (100) sheet of H2Ti3O7 along [001] with the tube axis parallel to [010].

Qing Chen

Papers

Microwave Absorption Enhancement and Complex Permittivity and Permeability of Fe Encapsulated within Carbon Nanotubes

CdS quantum dots sensitized TiO2 nanotube-array photoelectrodes.

Trititanate nanotubes made via a single alkali treatment

Preparation and structure analysis of titanium oxide nanotubes

The structure of trititanate nanotubes