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 for Separations

Metal-organic frameworks (MOFs) represent a new class of hybrid organic-inorganic supramolecular materials comprised of ordered networks formed from organic electron donor linkers and metal cations. They can exhibit extremely high surface areas, as well as tunable pore size and functionality, and can act as hosts for a variety of guest molecules. Since their discovery, MOFs have enjoyed extensive exploration, with applications ranging from gas storage to drug delivery to sensing. This review covers advances in the MOF field from the past three years, focusing on applications, including gas separation, catalysis, drug delivery, optical and electronic applications, and sensing. We also summarize recent work on methods for MOF synthesis and computational modeling.

Metal‐Organic Frameworks: A Rapidly Growing Class of Versatile Nanoporous Materials

Metal-organic frameworks (MOFs) are typically highlighted for their potential application in gas storage, separations and catalysis. In contrast, the unique prospects these porous and crystalline materials offer for application in electronic devices, although actively developed, are often underexposed. This review highlights the research aimed at the implementation of MOFs as an integral part of solid-state microelectronics. Manufacturing these devices will critically depend on the compatibility of MOFs with existing fabrication protocols and predominant standards. Therefore, it is important to focus in parallel on a fundamental understanding of the distinguishing properties of MOFs and eliminating fabrication-related obstacles for integration. The latter implies a shift from the microcrystalline powder synthesis in chemistry labs, towards film deposition and processing in a cleanroom environment. Both the fundamental and applied aspects of this two-pronged approach are discussed. Critical directions for future research are proposed in an updated high-level roadmap to stimulate the next steps towards MOF-based microelectronics within the community.

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An updated roadmap for the integration of metal–organic frameworks with electronic devices and chemical sensors

Separation is an important industrial step with critical roles in the chemical, petrochemical, pharmaceutical, and nuclear industries, as well as in many other fields. Although much progress has been made, the development of better separation technologies, especially through the discovery of high-performance separation materials, continues to attract increasing interest due to concerns over factors such as efficiency, health and environmental impacts, and the cost of existing methods. Metal-organic frameworks (MOFs), a rapidly expanding family of crystalline porous materials, have shown great promise to address various separation challenges due to their well-defined pore size and unprecedented tunability in both composition and pore geometry. In the past decade, extensive research is performed on applications of MOF materials, including separation and capture of many gases and vapors, and liquid-phase separation involving both liquid mixtures and solutions. MOFs also bring new opportunities in enantioselective separation and are amenable to morphological control such as fabrication of membranes for enhanced separation outcomes. Here, some of the latest progress in the applications of MOFs for several key separation issues, with emphasis on newly synthesized MOF materials and the impact of their compositional and structural features on separation properties, are reviewed and highlighted.

Metal-Organic Frameworks for Separation.

Metal−organic frameworks (MOFs) have received great attention due to their fascinating structures and intriguing potential applications in various fields. Herein, we report the first example of the utilization of MOFs for solid-phase microextraction (SPME). MOF-199 with unique pores and open metal sites (Lewis acid sites) was employed as the coating for SPME fiber to extract volatile and harmful benzene homologues. The SPME fiber was fabricated by in situ hydrothermal growth of thin MOF-199 films on etched stainless steel wire. The MOF-199-coated fiber not only offered large enhancement factors from 19 613 (benzene) to 110 860 (p-xylene), but also exhibited wide linearity with 3 orders of magnitude for the tested benzene homologues. The limits of detection for the benzene homologues were 8.3−23.3 ng L−1. The relative standard deviation (RSD) for six replicate extractions using one SPME fiber ranged from 2.0% to 7.7%. The fiber-to-fiber reproducibility for three parallel prepared fibers was 3.5%−9.4% (RSD)...

In situ hydrothermal growth of metal-organic framework 199 films on stainless steel fibers for solid-phase microextraction of gaseous benzene homologues.

Metal−organic frameworks (MOFs) with metal-containing secondary building units and organic linkers have great potential for the separation of isomers. In this work, the adsorption and separation of xylene isomers and ethylbenzene (EB) on two Zn−terephthalate MOFs (MOF-5 and MOF-monoclinic) were studied by means of pulse gas chromatography, static vapor-phase adsorption, and breakthrough adsorption. The two studied Zn−terephthalate MOFs showed different selectivity and efficiency for the separation of xylene isomers and EB. On MOF-5, EB eluted first, while other isomers eluted at the same time. MOF-monoclinic showed a preferable adsorption of p-xylene over other isomers. The adsorption and separation of xylene isomers and EB were equilibrium-constant-controlled on MOF-5 and diffusion-dominated on MOF-monoclinic. On the basis of the measured McReynolds constants, MOF-5 was characterized as a stationary phase of nonpolarity, whereas MOF-monoclinic as a stationary phase of intermediate polarity for gas chroma...

Adsorption and Separation of Xylene Isomers and Ethylbenzene on Two Zn−Terephthalate Metal−Organic Frameworks

Phosphorus has been successfully fused into a classic rhodamine framework, in which it replaces the bridging oxygen atom to give a series of phosphorus-substituted rhodamines (PRs). Because of the electron-accepting properties of the phosphorus moiety, which is due to effective σ*-π* interactions and strengthened by the inductivity of phosphine oxide, PR exhibits extraordinary long-wavelength fluorescence emission, elongating to the region above 700 nm, with bathochromic shifts of 140 and 40 nm relative to rhodamine and silicon-substituted rhodamine, respectively. Other advantageous properties of the rhodamine family, including high molar extinction coefficient, considerable quantum efficiency, high water solubility, pH-independent emission, great tolerance to photobleaching, and low cytotoxicity, stay intact in PR. Given these excellent properties, PR is desirable for NIR-fluorescence imaging in vivo.

Near‐Infrared Phosphorus‐Substituted Rhodamine with Emission Wavelength above 700 nm for Bioimaging

Banded spherulites of aspirin have been crystallized from the melt in the presence of salicylic acid either generated from aspirin decomposition or added deliberately (2.6–35.9 mol %). Scanning electron microscopy, X-ray diffraction analysis, and optical polarimetry show that the spherulites are composed of helicoidal crystallites twisted along the ⟨010⟩ growth directions. Mueller matrix imaging reveals radial oscillations in not only linear birefringence, but also circular birefringence, whose origin is explained through slight (∼1.3°) but systematic splaying of individual lamellae in the film. Strain associated with the replacement of aspirin molecules by salicylic acid molecules in the crystal structure is computed to be large enough to work as the driving force for the twisting of crystallites.

Twisted aspirin crystals.

D-Mannitol belongs to a large and growing family of crystals with helical morphologies (Yu, L. J. Am. Chem. Soc.2003, 125, 6380). Two polymorphs of D-mannitol, α and δ, when grown in the presence of additives such as poly(vinylpyrrolidone) (PVP) or D-sorbitol, form ring-banded spherulites composed of handed helical fibrils, where the helix axes correspond to the radial growth directions. The two polymorphs form helices with opposite senses in the presence of PVP but the same sense in the presence of D-sorbitol. The characteristic dimensions of the fibrils, including thickness, aspect ratio, and pitch, were determined by scanning probe and electron microscopies. These values must form the basis of any theory that presupposes what forces give rise to crystal twisting, a problem that has been broached but unsettled in the literature of polymer crystallization. The interdependence of the rhythmic variations of both linear and circular birefringence, as determined by Mueller matrix microscopy, informs the cooperative organization of mannitol fibers. The microstructure of mannitol ring-banded spherulites compares favorably to that of high polymers and is evaluated within the context of current theories of crystal twisting.

Xiaoyan Cui

Papers

In situ hydrothermal growth of metal-organic framework 199 films on stainless steel fibers for solid-phase microextraction of gaseous benzene homologues.

Adsorption and Separation of Xylene Isomers and Ethylbenzene on Two Zn−Terephthalate Metal−Organic Frameworks

Near‐Infrared Phosphorus‐Substituted Rhodamine with Emission Wavelength above 700 nm for Bioimaging

Twisted aspirin crystals.

Twisted mannitol crystals establish homologous growth mechanisms for high-polymer and small-molecule ring-banded spherulites.