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

Adsorptive separation is very important in industry. Generally, the process uses porous solid materials such as zeolites, activated carbons, or silica gels as adsorbents. With an ever increasing need for a more efficient, energy-saving, and environmentally benign procedure for gas separation, adsorbents with tailored structures and tunable surface properties must be found. Metal–organic frameworks (MOFs), constructed by metal-containing nodes connected by organic bridges, are such a new type of porous materials. They are promising candidates as adsorbents for gas separations due to their large surface areas, adjustable pore sizes and controllable properties, as well as acceptable thermal stability. This critical review starts with a brief introduction to gas separation and purification based on selective adsorption, followed by a review of gas selective adsorption in rigid and flexible MOFs. Based on possible mechanisms, selective adsorptions observed in MOFs are classified, and primary relationships between adsorption properties and framework features are analyzed. As a specific example of tailor-made MOFs, mesh-adjustable molecular sieves are emphasized and the underlying working mechanism elucidated. In addition to the experimental aspect, theoretical investigations from adsorption equilibrium to diffusion dynamics via molecular simulations are also briefly reviewed. Furthermore, gas separations in MOFs, including the molecular sieving effect, kinetic separation, the quantum sieving effect for H2/D2 separation, and MOF-based membranes are also summarized (227 references).

Selective gas adsorption and separation in metal–organic frameworks

Metal–Organic Frameworks for Separations

"Space—the final frontier." This preamble to a well-known television series captures the challenge encountered not only in space travel adventures, but also in the field of porous materials, which aims to control the size, shape and uniformity of the porous space and the atoms and molecules that define it. The past decade has seen significant advances in the ability to fabricate new porous solids with ordered structures from a wide range of different materials. This has resulted in materials with unusual properties and broadened their application range beyond the traditional use as catalysts and adsorbents. In fact, porous materials now seem set to contribute to developments in areas ranging from microelectronics to medical diagnosis.

Ordered porous materials for emerging applications

The American Society for Testing and Materials (ASTM) is an independent organization devoted to the development of standards.

American Society for Testing and Materials

Zeolites and related crystalline microporous oxides—tetrahedrally coordinated atoms covalently linked into a porous framework—are of interest for applications ranging from catalysis to adsorption and ion-exchange1. In some of these materials (such as zeolite rho) adsorbates2, ion-exchange, and dehydration and cation relocation3,4 can induce strong framework deformations. Similar framework flexibility has to date not been seen in mixed octahedral/tetrahedral microporous framework materials, a newer and rapidly expanding class of molecular sieves5,6,7,8,9,10,11,12,13,14,15,16. Here we show that the framework of the titanium silicate ETS-4, the first member of this class of materials8, can be systematically contracted through dehydration at elevated temperatures to ‘tune’ the effective size of the pores giving access to the interior of the crystal. We show that this so-called ‘molecular gate’ effect can be used to tailor the adsorption properties of the materials to give size-selective adsorbents17 suitable for commercially important separations of gas mixtures of molecules with similar size in the 4.0 to 3.0 A range, such as that of N2/CH4, Ar/O2 and N2/O2.

A titanosilicate molecular sieve with adjustable pores for size-selective adsorption of molecules

New crystalline titanium molecular sieve zeolite compositions having a pore size of about 8 Angstrom Units are disclosed together with methods for preparing the same and organic compound conversions.

Large-pored crystalline titanium molecular sieve zeolites

Magnetic zeolite composites with supported silver nanoparicles are a new class of multifunctional materials with potential applications as recyclable catalysts, disinfectants, and sorbents. This study evaluated the suitability of the magnetic composites as sorbents for the removal of elemental mercury vapor from flue gases of coal-fired power plants. The sorbents were found to completely capture mercury at temperatures up to 200 degrees C, and the mercury capacity of the sorbents was found to be affected by the state, content, and size of the silver particles in the composite. Cumulative or extended thermal treatments at 400 degrees C were found to improve the mercury capture capacity, allowing the sorbent to be regenerated and recycled multiple times without performance degradation. The magnetic sorbent was readily separated from fly ash by magnetic separation, leaving the fly ash essentially free of sorbent contamination. In initial in-plant tests, the sorbents were able to capture mercury from the flue gases of an operational, full-scale, coal-fired power plant The combination of mercury capacity, ease of separation and regeneration, and recyclability makes these multifunctional magnetic composites excellent candidate sorbentsforthe control of mercury emissions from coal-fired power plants.

Mercury removal from flue gases by novel regenerable magnetic nanocomposite sorbents.

A novel concept is proposed to synthesize a new class of composites featuring magnetic, molecular sieve and metallic nanoparticle properties. These multi-functional materials have potential applications as recyclable catalysts, disinfectants and sorbents. The magnetic property enables effective separation of the spent composites from complex multiphase systems for regeneration and recycle, safe disposal of the waste and/or recovery of loaded valuable species. The zeolite molecular sieve provides a matrix which supports a remarkably new, simple, efficient and economical method to make stable, supported silver nanoparticles by silver ion exchange and controlled thermal reduction. The silver nanoparticles generated in this way have excellent properties such as high reactivity and good thermal stability without aggregation, which act as nano reactors for desired functionality in a wide range of applications. Magnetic component (Fe3O4), molecular sieve matrix (zeolite) and silver nanoparticles generated by ion exchange followed by controlled reduction, together form this unique novel composite with designed functions. It represents a practically operational, economical, sustainable and environmentally friendly new advanced functional material. This paper focuses on the novel synthesis and characterization of the composite, with an example of applications as sorbents for the removal of vapor-phase mercury from the flue gas of coal-fired power plants.

Steven M. Kuznicki

Papers

A titanosilicate molecular sieve with adjustable pores for size-selective adsorption of molecules

Large-pored crystalline titanium molecular sieve zeolites

Mercury removal from flue gases by novel regenerable magnetic nanocomposite sorbents.

Magnetic Multi-Functional Nano Composites for Environmental Applications

Adsorption of ethane and ethylene on modified ETS-10