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

Single-layer metal dichalcogenides are two-dimensional semiconductors that present strong potential for electronic and sensing applications complementary to that of graphene.

/pdf/electronics-and-optoelectronics-of-two-dimensional-2jbqr1unvw.pdf

Electronics and optoelectronics of two-dimensional transition metal dichalcogenides.

Ultrathin two-dimensional nanosheets of layered transition metal dichalcogenides (TMDs) are fundamentally and technologically intriguing. In contrast to the graphene sheet, they are chemically versatile. Mono- or few-layered TMDs - obtained either through exfoliation of bulk materials or bottom-up syntheses - are direct-gap semiconductors whose bandgap energy, as well as carrier type (n- or p-type), varies between compounds depending on their composition, structure and dimensionality. In this Review, we describe how the tunable electronic structure of TMDs makes them attractive for a variety of applications. They have been investigated as chemically active electrocatalysts for hydrogen evolution and hydrosulfurization, as well as electrically active materials in opto-electronics. Their morphologies and properties are also useful for energy storage applications such as electrodes for Li-ion batteries and supercapacitors.

http://nanotubes.rutgers.edu/PDFs/nchem_TMDs_2013.pdf

The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets

In this critical review, metal oxides-based materials for electrochemical supercapacitor (ES) electrodes are reviewed in detail together with a brief review of carbon materials and conducting polymers. Their advantages, disadvantages, and performance in ES electrodes are discussed through extensive analysis of the literature, and new trends in material development are also reviewed. Two important future research directions are indicated and summarized, based on results published in the literature: the development of composite and nanostructured ES materials to overcome the major challenge posed by the low energy density of ES (476 references).

/pdf/a-review-of-electrode-materials-for-electrochemical-2cok5em0bo.pdf

A review of electrode materials for electrochemical supercapacitors

With the increased demand in energy resources, great efforts have been devoted to developing advanced energy storage and conversion systems. Graphene and graphene-based materials have attracted great attention owing to their unique properties of high mechanical flexibility, large surface area, chemical stability, superior electric and thermal conductivities that render them great choices as alternative electrode materials for electrochemical energy storage systems. This Review summarizes the recent progress in graphene and graphene-based materials for four energy storage systems, i.e., lithium-ion batteries, supercapacitors, lithium-sulfur batteries and lithium-air batteries.

Graphene and graphene-based materials for energy storage applications.

Strong interfacial bonding and homogenous dispersion have been found to be necessary conditions to take full advantage of the extraordinary properties of nanotubes for reinforcement of composites. We have developed a fully integrated nanotube composite material through the use of functionalized single-walled carbon nanotubes (SWNTs). The functionalization was performed via the reaction of terminal diamines with alkylcarboxyl groups attached to the SWNTs in the course of a dicarboxylic acid acyl peroxide treatment. Nanotube-reinforced epoxy polymer composites were prepared by dissolving the functionalized SWNTs in organic solvent followed by mixing with epoxy resin and curing agent. In this hybrid material system, nanotubes are covalently integrated into the epoxy matrix and become part of the crosslinked structure rather than just a separate component. Results demonstrated dramatic enhancement in the mechanical properties of an epoxy polymer material, for example, 30–70 % increase in ultimate strength and modulus with the addition of only small quantities (1–4 wt.-%) of functionalized SWNTs. The nanotube-reinforced epoxy composites also exhibited an increased strain to failure, which suggests higher toughness.

Reinforcing Epoxy Polymer Composites Through Covalent Integration of Functionalized Nanotubes

Intercalation and exfoliation of lithium: Few-layer-thick inorganic nanosheets (BN, NbSe(2), WSe(2), Sb(2)Se(3), and Bi(2)Te(3)) have been prepared from their layered bulk precursors by using a controllable electrochemical lithium intercalation process. The lithium intercalation conditions, such as cut-off voltage and discharge current, have been systematically studied and optimized to produce high-quality BN and NbSe(2) nanosheets.

An Effective Method for the Fabrication of Few‐Layer‐Thick Inorganic Nanosheets

We report a facile way to grow various porous NiO nanostructures including nanoslices, nanoplates, and nanocolumns, which show a structure-dependence in their specific charge capacitances. The formation of controllable porosity is due to the dehydration and re-crystallization of β-Ni(OH)2 nanoplates synthesized by a hydrothermal process. Thermogravimetric analysis shows that the decomposition temperature of the β-Ni(OH)2 nanostructures is related to their morphology. In electrochemical tests, the porous NiO nanostructures show stable cycling performance with retention of specific capacitance over 1000 cycles. Interestingly, the formation of nanocolumns by the stacking of β-Ni(OH)2 nanoslices/plates favors the creation of small pores in the NiO nanocrystals obtained after annealing, and the surface area is over five times larger than that of NiO nanoslices and nanoplates. Consequently, the specific capacitance of the porous NiO nanocolumns (390 F/g) is significantly higher than that of the nanoslices (176 F/g) or nanoplates (285 F/g) at a discharge current of 5 A/g. This approach provides a clear illustration of the process-structure-property relationship in nanocrystal synthesis and potentially offers strategies to enhance the performance of supercapacitor electrodes.

/pdf/synthesis-of-porous-nio-nanocrystals-with-controllable-34xofnz8r4.pdf

Synthesis of porous NiO nanocrystals with controllable surface area and their application as supercapacitor electrodes

Metal-organic frameworks (MOFs) and MOF-derived nanostructures have recently been emerging as promising catalysts for electrocatalysis applications. Herein, twodimensional (2D) MOFs nanosheets decorated with Fe-MOF nanoparticles are synthesized and evaluated as the catalysts for water oxidation catalysis in alkaline medium. A dramatic enhancement of the catalytic activity is demonstrated by introduction of electrochemically inert Fe-MOF nanoparticles onto active 2D MOFs nanosheets. In the case of active Ni-MOF nanosheets (Ni-MOF@Fe-MOF), the overpotential is 265 mV to reach a current density of 10 mA cm in 1 M KOH, which is lowered by ca. 100 mV after hybridization due to the 2D nanosheet morphology and the synergistic effect between Ni active centers and Fe species. Similar performance improvement is also successfully demonstrated in active NiCo-MOF nanosheets. More importantly, the real catalytic active species in the hybrid Ni-MOF@FeMOF catalyst are unraveled. We find that, NiO nanograins (~5 nm) are formed in situ during OER process and act as OER active centers as well as building blocks of the porous nanosheet catalysts. These findings provide new insights into understanding MOF-based catalysts for

/pdf/hybrid-2d-dual-metal-organic-frameworks-for-enhanced-water-44c2rlz7rq.pdf

Jixin Zhu

Papers

Graphene and graphene-based materials for energy storage applications.

Reinforcing Epoxy Polymer Composites Through Covalent Integration of Functionalized Nanotubes

An Effective Method for the Fabrication of Few‐Layer‐Thick Inorganic Nanosheets

Synthesis of porous NiO nanocrystals with controllable surface area and their application as supercapacitor electrodes

Hybrid 2D Dual-Metal–Organic Frameworks for Enhanced Water Oxidation Catalysis