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

Photocatalytic production of hydrogen from biomass-derived feedstocks

Influence of freeze-thaw cycles on capillary absorption and chloride penetration into concrete

Photocatalytic hydrogen production from water splitting is of promising potential to resolve the energy shortage and environmental concerns. During the past decade, carbon materials have shown great ability to enhance the photocatalytic hydrogen-production performance of semiconductor photocatalysts. This review provides a comprehensive overview of carbon materials such as CNTs, graphene, C60, carbon quantum dots, carbon fibers, activated carbon, carbon black, etc. in enhancing the performance of semiconductor photocatalysts for H2 production from photocatalytic water splitting. The roles of carbon materials including supporting material, increasing adsorption and active sites, electron acceptor and transport channel, cocatalyst, photosensitization, photocatalyst, band gap narrowing effect are explicated in detail. Also, strategies for improving the photocatalytic hydrogen-production efficiency of carbon-based photocatalytic materials are discussed in terms of surface chemical functionalization of the carbon materials, doping effect of the carbon materials and interface engineering between semiconductors and carbon materials. Finally, the concluding remarks and the current challenges are highlighted with some perspectives for the future development of carbon-based photocatalytic materials.

Carbon-based H2-production photocatalytic materials

In recent years, the CO2 curing technique has been developed to enhance the properties of recycled aggregate (RA) and recycled aggregate concrete (RAC), materials that can absorb the CO2 gas and are more sustainable for the construction industry. A body of literature on the CO2 curing of RA and RAC is currently available, but a systematic review is lacking. Therefore, this paper reviewed the published literatures on the use of CO2 curing to enhance the properties of the RA and prepared RAC. The studies on CO2 curing technology, the properties of carbonated recycled aggregate (CRA), and the micro-properties, workability, mechanical properties and durability performance of concrete with CRA are respectively reviewed. The results showed that the RA properties, CO2 concentration and pressure, relative humidity and curing time all had a significant impact on the properties of CRA. Carbonation treatment improved the pore structure of RA and reduced its porosity, and the workability, mechanical properties and durability performance of prepared RAC were also improved. In addition, an outlook on the CO2 curing of RA and prepared concrete was presented, and we expected that this work may inform further investigation of the use of CO2 curing to enhance the properties of concrete and cement products.

Penggang Wang

Papers

Chloride ions transport and adsorption in the nano-pores of silicate calcium hydrate: Experimental and molecular dynamics studies

Low carbon cementitious materials: Sodium sulfate activated ultra-fine slag/fly ash blends at ambient temperature

Ecosystem health assessment: A PSR analysis combining AHP and FCE methods for Jiaozhou Bay, China1

Experimental and computational investigation of magnesium phosphate cement mortar

Pore structure characterization of early-age cement pastes blended with high-volume fly ash