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

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

We developed two-step solution-phase reactions to form hybrid materials of Mn3O4 nanoparticles on reduced graphene oxide (RGO) sheets for lithium ion battery applications. Mn3O4 nanoparticles grown selectively on RGO sheets over free particle growth in solution allowed for the electrically insulating Mn3O4 nanoparticles wired up to a current collector through the underlying conducting graphene network. The Mn3O4 nanoparticles formed on RGO show a high specific capacity up to ~900mAh/g near its theoretical capacity with good rate capability and cycling stability, owing to the intimate interactions between the graphene substrates and the Mn3O4 nanoparticles grown atop. The Mn3O4/RGO hybrid could be a promising candidate material for high-capacity, low-cost, and environmentally friendly anode for lithium ion batteries. Our growth-on-graphene approach should offer a new technique for design and synthesis of battery electrodes based on highly insulating materials.

Mn3O4-Graphene Hybrid as a High Capacity Anode Material for Lithium Ion Batteries

Over the past few decades, the design and development of advanced electrocatalysts for efficient energy conversion technologies have been subjects of extensive study. With the discovery of graphene, two-dimensional (2D) nanomaterials have emerged as some of the most promising candidates for heterogeneous electrocatalysts due to their unique physical, chemical, and electronic properties. Here, we review 2D-nanomaterial-based electrocatalysts for selected electrocatalytic processes. We first discuss the unique advances in 2D electrocatalysts based on different compositions and functions followed by specific design principles. Following this overview, we discuss various 2D electrocatalysts for electrocatalytic processes involved in the water cycle, carbon cycle, and nitrogen cycle from their fundamental conception to their functional application. We place a significant emphasis on different engineering strategies for 2D nanomaterials and the influence these strategies have on intrinsic material performance, ...

Emerging Two-Dimensional Nanomaterials for Electrocatalysis

Due to the recent expanding interest in two-dimensional layered materials, molybdenum disulfide (MoS2) has been receiving much research attention. Having an ultrathin layered structure and an appreciable direct band gap of 1.9 eV in the monolayer regime, few-layer MoS2 has good potential applications in nanoelectronics, optoelectronics, and flexible devices. In addition, the capability of controlling spin and valley degrees of freedom makes it a promising material for spintronic and valleytronic devices. In this review, we attempt to provide an overview of the research relevant to the structural and physical properties, fabrication methods, and electronic devices of few-layer MoS2. Recent developments and advances in studying the material are highlighted.

Few-Layer MoS2: A Promising Layered Semiconductor

Large-size 2D black phosphorus (BP) nanosheets have been successfully synthesized by a facile liquid exfoliation method. The as-prepared BP nanosheets are used to fabricate electrodes for a self-powered photodetector and exhibit preferable photoresponse activity as well as environmental robustness. Photoelectrochemical (PEC) tests demonstrate that the current density of BP nanosheets can reach up to 265 nA cm−2 under light irradiation, while the dark current densities fluctuate near 1 nA cm−2 in 0.1 M KOH. UV–vis and Raman spectra are carried out and confirm the inherent optical and physical properties of BP nanosheets. In addition, the cycle stability measurement exhibits no detectable distinction after processing 50 and 100 cycles, while an excellent on/off behavior is still preserved even after one month. Furthermore, the PEC performance of BP nanosheets-based photodetector is evaluated in various KOH concentrations, which demonstrates that the as-prepared BP nanosheets may have a great potential application in self-powered photodetector. It is anticipated that the present work can provide fundamental acknowledgement of the performance of a PEC-type BP nanosheets-based photodetector, offering extendable availabilities for 2D BP-based heterostructures to construct high-performance PEC devices.

Environmentally Robust Black Phosphorus Nanosheets in Solution: Application for Self-Powered Photodetector

Black phosphorus (BP) is a new rediscovered layered material, which has attracted enormous interests in the field of electrocatalysis. Recent investigations reveal that bulk BP is a promising electrocatalyst for oxygen evolution reactions (OER), whereas its bulk crystal structure restricts sufficient active sites for achieving highly efficient OER catalytic performances. Toward this end, few-layer BP nanosheets prepared by facile liquid exfoliation are applied as electrocatalysts and exhibit preferable electrocatalytic OER activity in association with structural robustness; subsequently, the dependence of current density and applied bias potential on the concentration of OH− has also been uncovered. Most importantly, we are aware that reduction in the thickness of BP nanosheets would generate extra active sites from the ultrathin planar structure and complimenting to the electrocatalytic activities. It is further anticipated that the current work might provide further implementation about the OER performance of BP nanosheets, thereby, offering extendable availabilities for BP-based electrocatalysts in constructing high-performance OER devices.

Few-Layer Black Phosphorus Nanosheets as Electrocatalysts for Highly Efficient Oxygen Evolution Reaction

High-Performance Photo-Electrochemical Photodetector Based on Liquid-Exfoliated Few-Layered InSe Nanosheets with Enhanced Stability

Self-Powered Photodetectors Based on 2D Materials

A convenient hydrothermal intercalation/exfoliation method for large-scale manufacturing of bismuth telluride (Bi2Te3) nanosheets is reported here. Lithium cations can be intercalated between the layers of Bi2Te3 using the reducing power of ethylene glycol in the common hydrothermal process, and high quality Bi2Te3 nanosheets with thickness down to only 3–4 nm are obtained by removing lithium in the following exfoliating process. Scanning electron microscopy, transmission electron microscopy and Raman spectrum characterizations confirm that the high yield of Bi2Te3 nanosheets with good quality were successfully achieved and the sizes of the immense nanosheets reached 200 nm width and 1 μm length. This hydrothermal intercalation/exfoliation method is general, as it has been extended to other layered materials, such as Bi2Se3 and MoS2. Our results suggest a simple route for the large-scale production of thin and flat Bi2Te3 nanosheets, which may be beneficial to further electronic and spintronics applications.

Zongyu Huang

Papers

Environmentally Robust Black Phosphorus Nanosheets in Solution: Application for Self-Powered Photodetector

Few-Layer Black Phosphorus Nanosheets as Electrocatalysts for Highly Efficient Oxygen Evolution Reaction

High-Performance Photo-Electrochemical Photodetector Based on Liquid-Exfoliated Few-Layered InSe Nanosheets with Enhanced Stability

Self-Powered Photodetectors Based on 2D Materials

Large-scale production of ultrathin topological insulator bismuth telluride nanosheets by a hydrothermal intercalation and exfoliation route