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

Metal–organic frameworks (MOFs) are constructed from metal ions/clusters coordinated by organic linkers (or bridging-ligands). The hallmark of MOFs is their permanent porosity, which is frequently found in MOFs constructed from metal-clusters. These clusters are often formed in situ, whereas the linkers are generally pre-formed. The geometry and connectivity of a linker dictate the structure of the resulting MOF. Adjustments of linker geometry, length, ratio, and functional-group can tune the size, shape, and internal surface property of a MOF for a targeted application. In this critical review, we highlight advances in MOF synthesis focusing on linker design. Examples of building MOFs to reach unique properties, such as unprecedented surface area, pore aperture, molecular recognition, stability, and catalysis, through linker design are described. Further search for application-oriented MOFs through judicious selection of metal clusters and organic linkers is desirable. In this review, linkers are categorized as ditopic (Section 1), tritopic (Section 2), tetratopic (Section 3), hexatopic (Section 4), octatopic (Section 5), mixed (Section 6), desymmetrized (Section 7), metallo (Section 8), and N-heterocyclic linkers (Section 9).

Tuning the structure and function of metal–organic frameworks via linker design

Layered metal-organic frameworks would be a diverse source of crystalline sheets with nanometer thickness for molecular sieving if they could be exfoliated, but there is a challenge in retaining the morphological and structural integrity. We report the preparation of 1-nanometer-thick sheets with large lateral area and high crystallinity from layered MOFs. They are used as building blocks for ultrathin molecular sieve membranes, which achieve hydrogen gas (H2) permeance of up to several thousand gas permeation units (GPUs) with H2/CO2 selectivity greater than 200. We found an unusual proportional relationship between H2 permeance and H2 selectivity for the membranes, and achieved a simultaneous increase in both permeance and selectivity by suppressing lamellar stacking of the nanosheets.

http://science.sciencemag.org/content/sci/346/6215/1356.full.pdf

Metal-organic framework nanosheets as building blocks for molecular sieving membranes

This Review focuses on research oriented toward elucidation of the various aspects that determine adsorption of CO2 in metal–organic frameworks and its separation from gas mixtures found in industrial processes. It includes theoretical, experimental, and combined approaches able to characterize the materials, investigate the adsorption/desorption/reaction properties of the adsorbates inside such environments, screen and design new materials, and analyze additional factors such as material regenerability, stability, effects of impurities, and cost among several factors that influence the effectiveness of the separations. CO2 adsorption, separations, and membranes are reviewed followed by an analysis of the effects of stability, impurities, and process operation conditions on practical applications.

CO2 Capture and Separations Using MOFs: Computational and Experimental Studies

Porous Inorganic Membranes for CO2 Capture: Present and Prospects

We report CO2 adsorption data for four zeolitic imidazolate frameworks (ZIFs) to 55 bar, namely ZIF-7, ZIF-11, ZIF-93, and ZIF-94. Modification of synthetic conditions allows access to different topologies with the same metal ion and organic link: ZIF-7 (ZIF-94) having sod topology and ZIF-11 (ZIF-93) having the rho topology. The varying topology, with fixed metal ion and imidazolate functionality, makes these systems ideal for studying the effect of topology on gas adsorption in ZIFs. The experiments show that the topologies with the smaller pores (ZIF-7 and 94) have larger adsorptions than their counterparts (ZIF-11 and 93, respectively) at low pressures (<1 bar); however, the reverse is true at higher pressures where the larger-pore structures have significantly higher adsorption. Molecular modeling and heat of adsorption measurements indicate that while the binding potential wells for the smaller-pore structures are deeper than those of the larger-pore structures, they are relatively narrow and cannot...

A Combined Experimental-Computational Study on the Effect of Topology on Carbon Dioxide Adsorption in Zeolitic Imidazolate Frameworks

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A Combined Experimental-Computational Study on the Effect of Topology on Carbon Dioxide Adsorption in Zeolitic Imidazolate Frameworks