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 electronic properties of ultrathin crystals of molybdenum disulfide consisting of N=1,2,…,6 S-Mo-S monolayers have been investigated by optical spectroscopy Through characterization by absorption, photoluminescence, and photoconductivity spectroscopy, we trace the effect of quantum confinement on the material's electronic structure With decreasing thickness, the indirect band gap, which lies below the direct gap in the bulk material, shifts upwards in energy by more than 06 eV This leads to a crossover to a direct-gap material in the limit of the single monolayer Unlike the bulk material, the MoS₂ monolayer emits light strongly The freestanding monolayer exhibits an increase in luminescence quantum efficiency by more than a factor of 10⁴ compared with the bulk material

Atomically thin MoS2: a new direct-gap semiconductor

Graphene is a wonder material with many superlatives to its name. It is the thinnest known material in the universe and the strongest ever measured. Its charge carriers exhibit giant intrinsic mobility, have zero effective mass, and can travel for micrometers without scattering at room temperature. Graphene can sustain current densities six orders of magnitude higher than that of copper, shows record thermal conductivity and stiffness, is impermeable to gases, and reconciles such conflicting qualities as brittleness and ductility. Electron transport in graphene is described by a Dirac-like equation, which allows the investigation of relativistic quantum phenomena in a benchtop experiment. This review analyzes recent trends in graphene research and applications, and attempts to identify future directions in which the field is likely to develop.

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Graphene: Status and Prospects

Problems associated with large-scale pattern growth of graphene constitute one of the main obstacles to using this material in device applications. Recently, macroscopic-scale graphene films were prepared by two-dimensional assembly of graphene sheets chemically derived from graphite crystals and graphene oxides. However, the sheet resistance of these films was found to be much larger than theoretically expected values. Here we report the direct synthesis of large-scale graphene films using chemical vapour deposition on thin nickel layers, and present two different methods of patterning the films and transferring them to arbitrary substrates. The transferred graphene films show very low sheet resistance of approximately 280 Omega per square, with approximately 80 per cent optical transparency. At low temperatures, the monolayers transferred to silicon dioxide substrates show electron mobility greater than 3,700 cm(2) V(-1) s(-1) and exhibit the half-integer quantum Hall effect, implying that the quality of graphene grown by chemical vapour deposition is as high as mechanically cleaved graphene. Employing the outstanding mechanical properties of graphene, we also demonstrate the macroscopic use of these highly conducting and transparent electrodes in flexible, stretchable, foldable electronics.

Large-scale pattern growth of graphene films for stretchable transparent electrodes

There is intense interest in graphene in fields such as physics, chemistry, and materials science, among others. Interest in graphene's exceptional physical properties, chemical tunability, and potential for applications has generated thousands of publications and an accelerating pace of research, making review of such research timely. Here is an overview of the synthesis, properties, and applications of graphene and related materials (primarily, graphite oxide and its colloidal suspensions and materials made from them), from a materials science perspective.

/pdf/graphene-and-graphene-oxide-synthesis-properties-and-2q80uaujok.pdf

Graphene and Graphene Oxide: Synthesis, Properties, and Applications

Polymeric microneedles fabricated via two‐photon polymerization (2PP) lithography enable safe medical access to the inner ear. Herein, the material class for 2PP‐lithography‐based microneedles is expanded by pyrolyzing 2PP‐fabricated polymeric microneedles, resulting in glassy carbon microneedles. During pyrolysis the microneedles shrink up to 81% while maintaining their complex shape when the exposed surface‐area‐to‐volume ratio (SVR) is 0.025

Pyrolyzed Ultrasharp Glassy Carbon Microneedles

Objectives: Precision medicine for inner ear disorders has seen significant advances in recent years. However, unreliable access to the inner ear has impeded diagnostics and therapeutic delivery. The purpose of this review is to describe the development, production, and utility of novel microneedles for intracochlear access. Methods: We summarize the current work on microneedles developed using two-photon polymerization (2PP) lithography for perforation of the round window membrane (RWM). We contextualize our findings with the existing literature in intracochlear diagnostics and delivery. Results: Two-photon polymerization lithography produces microneedles capable of perforating human and guinea pig RWMs without structural or functional damage. Solid microneedles may be used to perforate guinea pig RWMs in vivo with full reconstitution of the membrane in 48–72 h, and hollow microneedles may be used to aspirate perilymph or inject therapeutics into the inner ear. Microneedles produced with two-photon templated electrodeposition (2PTE) have greater strength and biocompatibility and may be used to perforate human RWMs. Conclusions: Microneedles produced with 2PP lithography and 2PTE can safely and reliably perforate the RWM for intracochlear access. This technology is groundbreaking and enabling in the field of inner ear precision medicine.

https://www.mdpi.com/2077-0383/11/18/5474/pdf?version=1663648657

Inner Ear Diagnostics and Drug Delivery via Microneedles

As the result of quickly increased requirement in many industrial products resulting from microtechnology, laser thermal micro-forming and micro surface treatment (microscale laser shock peening (μLSP)) have been well studied. By combining the beneficial effects of these two processes with a controlled bending deformation, microscale laser peen forming (μLPF) attracts more attention recently since it not only improves the fatigue life of the material but also shapes micro scale metallic parts at the same time. In the present study, μLSP of single crystal aluminum was presented to study anisotropic material response. Local plastic deformation was characterized by lattice rotation measured through electron backscatter diffraction (EBSD). Residual stress distributions of both sides of a peened sample, characterized by x-ray micro-diffraction, were compared with the results obtained from FEM simulation. μLPF anisotropic behavior was investigated in three effective slip systems via both the anisotropic slip line theory and numerical method. Also, the work hardening effect resulted from self-hardening and latent hardening was analyzed through comparing the results with and without considering hardening.As the result of quickly increased requirement in many industrial products resulting from microtechnology, laser thermal micro-forming and micro surface treatment (microscale laser shock peening (μLSP)) have been well studied. By combining the beneficial effects of these two processes with a controlled bending deformation, microscale laser peen forming (μLPF) attracts more attention recently since it not only improves the fatigue life of the material but also shapes micro scale metallic parts at the same time. In the present study, μLSP of single crystal aluminum was presented to study anisotropic material response. Local plastic deformation was characterized by lattice rotation measured through electron backscatter diffraction (EBSD). Residual stress distributions of both sides of a peened sample, characterized by x-ray micro-diffraction, were compared with the results obtained from FEM simulation. μLPF anisotropic behavior was investigated in three effective slip systems via both the anisotropic slip li...

Micro-scale laser peen forming of single crystal

Apparatus for perforation and aspiration of inner ear

Intergranular fracture is a common failure mechanism for which many issues remain to be resolved. In this study we investigate intergranular fracture behavior of specially oriented symmetric tilt bicrystals of aluminum as well as the fracture behavior of a crack along the interface of a copper-sapphire bicrystal. We begin by describing briefly the structure of a symmetric tilt grain boundary which leads to a discussion of the types of issues related to intergranular fracture that can be addressed with symmetric tilt grain boundaries. We then discuss in detail one of these issues, that of the directional dependence of fracture, and present results of finite element simulations of a copper-sapphire bicrystal specimen that exhibits the directional dependence of fracture. The simulations account for the single crystal nature of the constituents and use a cohesive-zone model, for which the grain boundary energy can be varied, to simulate the fracture process along the interface. The directional dependence of fracture emerges from the simulations for a broad range of parameters in the constitutive models of both the single crystal constituents as well as the interfacial cohesive-zone.

Jeffrey W. Kysar

Papers

Pyrolyzed Ultrasharp Glassy Carbon Microneedles

Inner Ear Diagnostics and Drug Delivery via Microneedles

Micro-scale laser peen forming of single crystal

Apparatus for perforation and aspiration of inner ear

Integranular Fracture: The Effect of Grain Boundary Orientation and Crack Growth Directions