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

Fujishima and Honda (1972) demonstrated the potential of titanium dioxide (TiO2) semiconductor materials to split water into hydrogen and oxygen in a photo-electrochemical cell. Their work triggered the development of semiconductor photocatalysis for a wide range of environmental and energy applications. One of the most significant scientific and commercial advances to date has been the development of visible light active (VLA) TiO2 photocatalytic materials. In this review, a background on TiO2 structure, properties and electronic properties in photocatalysis is presented. The development of different strategies to modify TiO2 for the utilization of visible light, including non metal and/or metal doping, dye sensitization and coupling semiconductors are discussed. Emphasis is given to the origin of visible light absorption and the reactive oxygen species generated, deduced by physicochemical and photoelectrochemical methods. Various applications of VLA TiO2, in terms of environmental remediation and in particular water treatment, disinfection and air purification, are illustrated. Comprehensive studies on the photocatalytic degradation of contaminants of emerging concern, including endocrine disrupting compounds, pharmaceuticals, pesticides, cyanotoxins and volatile organic compounds, with VLA TiO2 are discussed and compared to conventional UV-activated TiO2 nanomaterials. Recent advances in bacterial disinfection using VLA TiO2 are also reviewed. Issues concerning test protocols for real visible light activity and photocatalytic efficiencies with different light sources have been highlighted.

/pdf/a-review-on-the-visible-light-active-titanium-dioxide-2qg81s4yao.pdf

A review on the visible light active titanium dioxide photocatalysts for environmental applications

Oil spills and industrial organic pollutants have induced severe water pollution and threatened every species in the ecological system. To deal with oily water, special wettability stimulated materials have been developed over the past decade to separate oil-and-water mixtures. Basically, synergy between the surface chemical composition and surface topography are commonly known as the key factors to realize the opposite wettability to oils and water and dominate the selective wetting or absorption of oils/water. In this review, we mainly focus on the development of materials with either super-lyophobicity or super-lyophilicity properties in oil/water separation applications where they can be classified into four kinds as follows (in terms of the surface wettability of water and oils): (i) superhydrophobic and superoleophilic materials, (ii) superhydrophilic and under water superoleophobic materials, (iii) superhydrophilic and superoleophobic materials, and (iv) smart oil/water separation materials with switchable wettability. These materials have already been applied to the separation of oil-and-water mixtures: from simple oil/water layered mixtures to oil/water emulsions (including oil-in-water emulsions and water-in-oil emulsions), and from non-intelligent materials to intelligent materials. Moreover, they also exhibit high absorption capacity or separation efficiency and selectivity, simple and fast separation/absorption ability, excellent recyclability, economical efficiency and outstanding durability under harsh conditions. Then, related theories are proposed to understand the physical mechanisms that occur during the oil/water separation process. Finally, some challenges and promising breakthroughs in this field are also discussed. It is expected that special wettability stimulated oil/water separation materials can achieve industrial scale production and be put into use for oil spills and industrial oily wastewater treatment in the near future.

Biomimetic super-lyophobic and super-lyophilic materials applied for oil/water separation: a new strategy beyond nature

A review of the biomaterials technologies for infection-resistant surfaces.

Superhydrophobic self-cleaning surfaces are based on the surface micro/nanomorphologies; however, such surfaces are mechanically weak and stop functioning when exposed to oil. We have created an ethanolic suspension of perfluorosilane-coated titanium dioxide nanoparticles that forms a paint that can be sprayed, dipped, or extruded onto both hard and soft materials to create a self-cleaning surface that functions even upon emersion in oil. Commercial adhesives were used to bond the paint to various substrates and promote robustness. These surfaces maintained their water repellency after finger-wipe, knife-scratch, and even 40 abrasion cycles with sandpaper. The formulations developed can be used on clothes, paper, glass, and steel for a myriad of self-cleaning applications.

http://science.sciencemag.org/content/sci/347/6226/1132.full.pdf

Robust self-cleaning surfaces that function when exposed to either air or oil

A novel filtration system has been developed for the separation of water and hydrophobic solvents. Copper meshes of various pore diameter (297, 251, 178 and 152 μm) were coated with extremely rough silicone elastomer films. Depositions of this polymer were carried out by aerosol assisted chemical vapour deposition. The polymer coating rendered all meshes superhydrophobic, with static water contact angles of 152–167° depending on mesh diameter. The meshes were found to be exceptionally efficient in separating organic solvents (hexane, petroleum ether and toluene) from water. The dual-layered filtration system developed focuses on directing the transport of oil away from water with the highest efficiency. The device provides a scalable solution to many challenges, including microanalysis, filtration and chemical processing.

Superhydrophobic polymer-coated copper-mesh; membranes for highly efficient oil–water separation

The interest in highly water-repellent surfaces has grown in recent years due to the desire for self-cleaning surfaces. A super-hydrophobic surface is one that achieves a water contact angle of 150° or greater. This article explores the different approaches used to construct super-hydrophobic surfaces and identifies the key properties of each surface that contribute to its hydrophobicity. The models used to describe surface interaction with water are considered, with attention directed to the methods of contact angle analysis. A summary describing the different routes to hydrophobicity is also given.

Preparation and Characterisation of Super‐Hydrophobic Surfaces

An investigation into bacterial attachment to an elastomeric superhydrophobic surface prepared via aerosol assisted deposition

Ionic liquids have earned the reputation of being ‘designer solvents’ due to the wide range of accessible properties and the degree of fine-tuning afforded by varying the constituent ions. Mixtures of ionic liquids offer the opportunity for further fine-tuning of properties. A broad selection of common ionic liquid cations and anions are employed to create a sample of binary and reciprocal binary ionic liquid mixtures, which are analysed and described in this paper. Physical properties such as the conductivity, viscosity, density and phase behaviour (glass transition temperatures) are examined. In addition, thermal stabilities of the mixtures are evaluated. The physical properties examined for these formulations are found to generally adhere remarkably closely to ideal mixing laws, with a few consistent exceptions, allowing for the facile prediction and control of properties of ionic liquid mixtures.

/pdf/a-physicochemical-investigation-of-ionic-liquid-mixtures-clxgzx9doo.pdf

Colin R. Crick

Papers

Robust self-cleaning surfaces that function when exposed to either air or oil

Superhydrophobic polymer-coated copper-mesh; membranes for highly efficient oil–water separation

Preparation and Characterisation of Super‐Hydrophobic Surfaces

An investigation into bacterial attachment to an elastomeric superhydrophobic surface prepared via aerosol assisted deposition

A physicochemical investigation of ionic liquid mixtures