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

Supplementary cementitious materials

The calcium silicate hydrates

The development of new, sustainable, low-CO2 construction materials is essential if the global construction industry is to reduce the environmental footprint of its activities, which is incurred particularly through the production of Portland cement. One type of non-Portland cement that is attracting particular attention is based on alkali-aluminosilicate chemistry, including the class of binders that have become known as geopolymers. These materials offer technical properties comparable to those of Portland cement, but with a much lower CO2 footprint and with the potential for performance advantages over traditional cements in certain niche applications. This review discusses the synthesis of alkali-activated binders from blast furnace slag, calcined clay (metakaolin), and fly ash, including analysis of the chemical reaction mechanisms and binder phase assemblages that control the early-age and hardened properties of these materials, in particular initial setting and long-term durability. Perspectives fo...

Geopolymers and Related Alkali-Activated Materials

Hydration of cementitious materials, present and future

Composition and Microstructure of 20-year-old Ordinary Portland Cement-ground Granulated Blast-furnace Slag Blends Containing 0 to 100% Slag

Ancient Roman syntheses of Al-tobermorite in a 2000-year-old concrete block submerged in the Bay of Pozzuoli (Baianus Sinus), near Naples, have unique aluminum-rich and silica-poor compositions relative to hydrothermal geological occurrences. In relict lime clasts, the crystals have calcium contents that are similar to ideal tobermorite, 33 to 35 wt%, but the low-silica contents, 39 to 40 wt%, reflect Al 3+ substitution for Si 4+ in Q 2 (1Al), Q 3 (1Al), and Q 3 (2 Al) tetrahedral chain and branching sites. The Al-tobermorite has a double silicate chain structure with long chain lengths in the b [020] crystallographic direction, and wide interlayer spacing, 11.49 A. Na + and K + partially balance Al 3+ substitution for Si 4+ . Poorly crystalline calcium-aluminum-silicate-hydrate (C-A-S-H) cementitious binder in the dissolved perimeter of relict lime clasts has Ca/(Si+Al) = 0.79, nearly identical to the Al-tobermorite, but nanoscale heterogeneities with aluminum in both tetrahedral and octahedral coordination. The concrete is about 45 vol% glassy zeolitic tuff and 55 vol% hydrated lime-volcanic ash mortar; lime formed <10 wt% of the mix. Trace element studies confirm that the pyroclastic rock comes from Flegrean Fields volcanic district, as described in ancient Roman texts. An adiabatic thermal model of the 10 m 2 by 5.7 m thick Baianus Sinus breakwater from heat evolved through hydration of lime and formation of C-A-S-H suggests maximum temperatures of 85 to 97 °C. Cooling to seawater temperatures occurred in two years. These elevated temperatures and the mineralizing effects of seawater and alkali- and alumina-rich volcanic ash appear to be critical to Al-tobermorite crystallization. The long-term stability of the Al-tobermorite provides a valuable context to improve future syntheses in innovative concretes with advanced properties using volcanic pozzolans.

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Unlocking the secrets of Al-tobermorite in Roman seawater concrete

Composition, morphology and nanostructure of C-S-H in 70% white Portland cement-30% fly ash blends hydrated at 55 °C.

This research was supported by Award No. KUS-l1-004021, from King Abdullah University of Science and Technology (KAUST). Data were acquired at beamlines 12.2.2 and 12.3.2 at the Advanced Light Source at the Lawrence Berkeley Laboratories, supported by the Director of the Office of Science, Department of Energy, under Contract No. DE-AC02-05CH11231, and the Advanced Nanofabrication Imaging and Characterization Laboratories at King Abdullah University of Science and Technology. We thank CTG Italcementi researchers and staff, especially B. Zanga, in Bergamo, Italy; G. Vola at Cimprogetti S.p.A., Dalmine, Italy; S. Clark at the 12.2.2 beamline; and N. Tamura at the 12.3.2 beamline; and the ROMACONS drilling program: J. P. Oleson, C. Brandon, R. Hohlfelder. T. Teague, D. Hernandez, C. Hargis, I. A. Delaney, and B. Black provided research support. We thank J. G. Moore, M. Sintubin, G. Sposito, P.-A. Itty, and J. Kirz for critical discussions, and three anonymous reviewers whose comments improved the manuscript.

R. Taylor

Papers

Composition and Microstructure of 20-year-old Ordinary Portland Cement-ground Granulated Blast-furnace Slag Blends Containing 0 to 100% Slag

Unlocking the secrets of Al-tobermorite in Roman seawater concrete

Composition, morphology and nanostructure of C-S-H in 70% white Portland cement-30% fly ash blends hydrated at 55 °C.

Material and Elastic Properties of Al-Tobermorite in Ancient Roman Seawater Concrete

Grain Boundary Segregation in Al2O3