There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality.

Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …

I and i

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

The escalating level of atmospheric carbon dioxide is one of the most pressing environmental concerns of our age. Carbon capture and storage (CCS) from large point sources such as power plants is one option for reducing anthropogenic CO(2) emissions; however, currently the capture alone will increase the energy requirements of a plant by 25-40%. This Review highlights the challenges for capture technologies which have the greatest likelihood of reducing CO(2) emissions to the atmosphere, namely postcombustion (predominantly CO(2)/N(2) separation), precombustion (CO(2)/H(2)) capture, and natural gas sweetening (CO(2)/CH(4)). The key factor which underlies significant advancements lies in improved materials that perform the separations. In this regard, the most recent developments and emerging concepts in CO(2) separations by solvent absorption, chemical and physical adsorption, and membranes, amongst others, will be discussed, with particular attention on progress in the burgeoning field of metal-organic frameworks.

Carbon Dioxide Capture: Prospects for New Materials

This paper presents a review of living radical polymerization achieved with thiocarbonylthio compounds [ZC(=S)SR] by a mechanism of reversible addition–fragmentation chain transfer (RAFT). Since we first introduced the technique in 1998, the number of papers and patents on the RAFT process has increased exponentially as the technique has proved to be one of the most versatile for the provision of polymers of well defined architecture. The factors influencing the effectiveness of RAFT agents and outcome of RAFT polymerization are detailed. With this insight, guidelines are presented on how to conduct RAFT and choose RAFT agents to achieve particular structures. A survey is provided of the current scope and applications of the RAFT process in the synthesis of well defined homo-, gradient, diblock, triblock, and star polymers, as well as more complex architectures including microgels and polymer brushes.

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Living radical polymerization by the RAFT process

This article reviews the progress made in CO2 separation and capture research and engineering. Various technologies, such as absorption, adsorption, and membrane separation, are thoroughly discussed. New concepts such as chemical-looping combustion and hydrate-based separation are also introduced briefly. Future directions are suggested. Sequestration methods, such as forestation, ocean fertilization and mineral carbonation techniques are also covered. Underground injection and direct ocean dump are not covered.

Progress in carbon dioxide separation and capture: a review.

The mechanistic pathway taken in constructing a three-dimensional polymer network was greatly influenced by the reactivity and the functionality of the monomers and cross-linkers used. An increase in the cross-linker reactivity and functionality were found to promote properties in the polymer network that are consistent with a microgel type polymer structure. The microstructure of polyacrylamide (PAAm) gels synthesized from acrylamide (AAm) with a variety of cross-linkers was investigated using temperature profiles and polymerization rates, electrophoresis, scanning electron microscopy, and clarity tests. It was discovered that the heterogeneity of these polymers is largely due to the increased reactivity of the cross-linkers and ultimately responsible for improved properties of PAAm gels such as optical clarity and enhancement of electrophoretic separation.

Controlled formation of microheterogeneous polymer networks: Influence of monomer reactivity on gel structure

Rheology of core cross-linked star polymers

We demonstrate the synthesis and use of a spiropyran functional polymer to form highly ordered honeycomb materials by the breath figure technique, which is based on the self-assembly of water droplets. These materials undergo rapid and intense color changes both in solution and as porous films by irradiation with light (UV or visible). We also demonstrate the metal binding ability of these polymers ultimately to create hybrid organic-inorganic porous structures. Furthermore, by reduction of the metal and calcination of the organic materials, unique palladium microrings can be prepared. The methods described are general techniques that may be applied to a range of heavy metals.

Photochromic, metal-absorbing honeycomb structures

Temperature responsive polymers as multiple function reagents in mineral processing

ConspectusClimate change due to anthropogenic carbon dioxide emissions (e.g., combustion of fossil fuels) represents one of the most profound environmental disasters of this century. Equipping powe...

Greg G. Qiao

Papers

Controlled formation of microheterogeneous polymer networks: Influence of monomer reactivity on gel structure

Rheology of core cross-linked star polymers

Photochromic, metal-absorbing honeycomb structures

Temperature responsive polymers as multiple function reagents in mineral processing

Postcombustion Carbon Capture Using Thin-Film Composite Membranes