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

Electrolytes have been identified as some of the most influential components in the performance of electrochemical supercapacitors (ESs), which include: electrical double-layer capacitors, pseudocapacitors and hybrid supercapacitors. This paper reviews recent progress in the research and development of ES electrolytes. The electrolytes are classified into several categories, including: aqueous, organic, ionic liquids, solid-state or quasi-solid-state, as well as redox-active electrolytes. Effects of electrolyte properties on ES performance are discussed in detail. The principles and methods of designing and optimizing electrolytes for ES performance and application are highlighted through a comprehensive analysis of the literature. Interaction among the electrolytes, electro-active materials and inactive components (current collectors, binders, and separators) is discussed. The challenges in producing high-performing electrolytes are analyzed. Several possible research directions to overcome these challenges are proposed for future efforts, with the main aim of improving ESs' energy density without sacrificing existing advantages (e.g., a high power density and a long cycle-life) (507 references).

A review of electrolyte materials and compositions for electrochemical supercapacitors

Organic materials that exhibit thermally activated delayed fluorescence (TADF) are an attractive class of functional materials that have witnessed a booming development in recent years. Since Adachi et al. reported high-performance TADF-OLED devices in 2012, there have been many reports regarding the design and synthesis of new TADF luminogens, which have various molecular structures and are used for different applications. In this review, we summarize and discuss the latest progress concerning this rapidly developing research field, in which the majority of the reported TADF systems are discussed, along with their derived structure–property relationships, TADF mechanisms and applications. We hope that such a review provides a clear outlook of these novel functional materials for a broad range of scientists within different disciplinary areas and attracts more researchers to devote themselves to this interesting research field.

Recent advances in organic thermally activated delayed fluorescence materials.

Hierarchical porous nitrogen-doped carbon (HPNC) nanosheets (NS) have been prepared via simultaneous activation and graphitization of biomass-derived natural silk. The as-obtained HPNC-NS show favorable features for electrochemical energy storage such as high specific surface area (SBET: 2494 m2/g), high volume of hierarchical pores (2.28 cm3/g), nanosheet structures, rich N-doping (4.7%), and defects. With respect to the multiple synergistic effects of these features, a lithium-ion battery anode and a two-electrode-based supercapacitor have been prepared. A reversible lithium storage capacity of 1865 mA h/g has been reported, which is the highest for N-doped carbon anode materials to the best of our knowledge. The HPNC-NS supercapacitor’s electrode in ionic liquid electrolytes exhibit a capacitance of 242 F/g and energy density of 102 W h/kg (48 W h/L), with high cycling life stability (9% loss after 10 000 cycles). Thus, a high-performance Li-ion battery and supercapacitors were successfully assembled f...

Hierarchical Porous Nitrogen-Doped Carbon Nanosheets Derived from Silk for Ultrahigh-Capacity Battery Anodes and Supercapacitors

Heteroatom doped porous carbon flakes were prepared via carbonization of Chinese human hair fibers and employed for high-performance supercapacitor electrode materials. The morphology and chemical composition of the resultant carbon materials were characterized by electron microscopy (EM), energy-dispersive X-ray spectroscopy (EDX), and X-ray photoelectron spectroscopy (XPS) measurements. Human hair carbonized at 800 °C exhibited high charge storage capacity with a specific capacitance of 340 F g−1 in 6 M KOH at a current density of 1 A g−1 and good stability over 20 000 cycles. The specific capacitance of 126 F g−1 is also verified in a 1 M LiPF6 ethylene carbonate/diethyl carbonate (EC/DEC) organic electrolyte at a current density of 1 A g−1. The high supercapacitor performance could be due to the micro/mesoporosity combined with high effective surface area and heteroatom doping effects, combining double layer and Faradaic contributions.

Human hair-derived carbon flakes for electrochemical supercapacitors

Contact-metal dependent current injection in top-contact pentacene thin-film transistors is analyzed, and the local mobility in the contact region was found to follow the Meyer-Neldel rule. An exponential trap distribution, rather than the metal/organic hole injection barrier, is proposed to be the dominant factor of the contact resistance in pentacene thin-film transistors. The variable temperature measurements revealed a much narrower trap distribution in the copper contact compared with the corresponding gold contact, and this is the origin of the smaller contact resistance for copper despite a lower work function.

Contact-metal dependent current injection in pentacene thin-film transistors

Forming mechanism of nitrogen doped graphene prepared by thermal solid-state reaction of graphite oxide and urea

A facile method based on capillarity-assisted assembly is used to fabricate high-performance surface-enhanced Raman scattering (SERS) substrates employing clean Au nanoparticles (NPs). This method is better than microchannel way because the former may supply large-area uniform assembly and overcome the uneven radial distribution. Such densely-arranged assembly of Au NPs exhibits high reproducibility and large Raman enhancement factors of 3 × 10 10 , arising from strong electromagnetic fi eld coupling induced by adjacent Au NPs. The spot-to-spot SERS signals show that the relative standard deviation (RSD) in the intensity of the main Raman vibration modes (1310, 1361, 1509, 1650 cm − 1 ) of Rhodamine 6G at a concentration of 1 × 10 − 10 M are consistently less than 20%, demonstrating good spatial uniformity and reproducibility. The SERS signals of sudan dye at a 1 × 10 − 8 M concentration also shows high reproducibility with a low RSD of < 20%. Further, the assembly substrate is stable, retaining excellent uniformity and sensitivity after storage for months. This assembly strategy integrating the advantages of low-cost production, high sensitivity, and reproducibility would signifi cantly facilitate practical SERS detection.

Sui-Dong Wang

Papers

Human hair-derived carbon flakes for electrochemical supercapacitors

Contact-metal dependent current injection in pentacene thin-film transistors

Forming mechanism of nitrogen doped graphene prepared by thermal solid-state reaction of graphite oxide and urea

Highly Reproducible Surface‐Enhanced Raman Scattering on a Capillarity‐Assisted Gold Nanoparticle Assembly

Synapse‐Like Organic Thin Film Memristors