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

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).

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A review of electrode materials for electrochemical supercapacitors

Recent years have seen a rapid growth of interest by the scientific and engineering communities in the thermal properties of materials. Heat removal has become a crucial issue for continuing progress in the electronic industry, and thermal conduction in low-dimensional structures has revealed truly intriguing features. Carbon allotropes and their derivatives occupy a unique place in terms of their ability to conduct heat. The room-temperature thermal conductivity of carbon materials span an extraordinary large range--of over five orders of magnitude--from the lowest in amorphous carbons to the highest in graphene and carbon nanotubes. Here, I review the thermal properties of carbon materials focusing on recent results for graphene, carbon nanotubes and nanostructured carbon materials with different degrees of disorder. Special attention is given to the unusual size dependence of heat conduction in two-dimensional crystals and, specifically, in graphene. I also describe the prospects of applications of graphene and carbon materials for thermal management of electronics.

Thermal properties of graphene and nanostructured carbon materials

Recent years witnessed a rapid growth of interest of scientific and engineering communities to thermal properties of materials. Carbon allotropes and derivatives occupy a unique place in terms of their ability to conduct heat. The room-temperature thermal conductivity of carbon materials span an extraordinary large range – of over five orders of magnitude – from the lowest in amorphous carbons to the highest in graphene and carbon nanotubes. I review thermal and thermoelectric properties of carbon materials focusing on recent results for graphene, carbon nanotubes and nanostructured carbon materials with different degrees of disorder. A special attention is given to the unusual size dependence of heat conduction in two-dimensional crystals and, specifically, in graphene. I also describe prospects of applications of graphene and carbon materials for thermal management of electronics.

Thermal Properties of Graphene, Carbon Nanotubes and Nanostructured Carbon Materials

Intriguingly high convective heat transfer enhancement of nanofluid coolants in laminar flows

Ti3C2Tx MXene contained nanofluids with high thermal conductivity, super colloidal stability and low viscosity

3D porous copper foam-based shape-stabilized composite phase change materials for high photothermal conversion, thermal conductivity and storage

Significant solar energy absorption of MXene Ti3C2Tx nanofluids via localized surface plasmon resonance

A novel glucose biosensor was fabricated by immobilizing glucose oxidase (GOx) on Ag nanoparticles-decorated multiwalled carbon nanotube (AgNP-MWNT) modified glass carbon electrode (GCE). The AgNP-MWNT composite membrane showed an improving biocompatibility for GOx immobilization and an enhancing electrocatalytic activity toward reduction of oxygen due to decoration of AgNPs on MWNT surfaces. The AgNPs also accelerated the direct electron transfer between redox-active site of GOx and GCE surface because of their excellent conductivity and large capacity for protein loading, leading to direct electrochemistry of GOx. The glucose biosensor of this work showed a lower limit of detection of 0.01 mM (S/N = 3) and a wide linear range from 0.025 to 1.0 mM, indicating an excellent analytical performance of the obtained biosensor to glucose detection. The resulting biosensor exhibits good stability and excellent reproducibility. Such bionanocomposite provides us good candidate material for fabrication of biosensors based on direct electrochemistry of immobilized enzymes.

Huaqing Xie

Papers

Intriguingly high convective heat transfer enhancement of nanofluid coolants in laminar flows

Ti3C2Tx MXene contained nanofluids with high thermal conductivity, super colloidal stability and low viscosity

3D porous copper foam-based shape-stabilized composite phase change materials for high photothermal conversion, thermal conductivity and storage

Significant solar energy absorption of MXene Ti3C2Tx nanofluids via localized surface plasmon resonance

Electrochemical glucose biosensor based on silver nanoparticles/multiwalled carbon nanotubes modified electrode