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

Hybrid density functionals are very successful in describing a wide range of molecular properties accurately. In large molecules and solids, however, calculating the exact (Hartree–Fock) exchange is computationally expensive, especially for systems with metallic characteristics. In the present work, we develop a new hybrid density functional based on a screened Coulomb potential for the exchange interaction which circumvents this bottleneck. The results obtained for structural and thermodynamic properties of molecules are comparable in quality to the most widely used hybrid functionals. In addition, we present results of periodic boundary condition calculations for both semiconducting and metallic single wall carbon nanotubes. Using a screened Coulomb potential for Hartree–Fock exchange enables fast and accurate hybrid calculations, even of usually difficult metallic systems. The high accuracy of the new screened Coulomb potential hybrid, combined with its computational advantages, makes it widely applicable to large molecules and periodic systems.

Hybrid functionals based on a screened Coulomb potential

This article provides a comprehensive review of current research activities that concentrate on one-dimensional (1D) nanostructures—wires, rods, belts, and tubes—whose lateral dimensions fall anywhere in the range of 1 to 100 nm. We devote the most attention to 1D nanostructures that have been synthesized in relatively copious quantities using chemical methods. We begin this article with an overview of synthetic strategies that have been exploited to achieve 1D growth. We then elaborate on these approaches in the following four sections: i) anisotropic growth dictated by the crystallographic structure of a solid material; ii) anisotropic growth confined and directed by various templates; iii) anisotropic growth kinetically controlled by supersaturation or through the use of an appropriate capping reagent; and iv) new concepts not yet fully demonstrated, but with long-term potential in generating 1D nanostructures. Following is a discussion of techniques for generating various types of important heterostructured nanowires. By the end of this article, we highlight a range of unique properties (e.g., thermal, mechanical, electronic, optoelectronic, optical, nonlinear optical, and field emission) associated with different types of 1D nanostructures. We also briefly discuss a number of methods potentially useful for assembling 1D nanostructures into functional devices based on crossbar junctions, and complex architectures such as 2D and 3D periodic lattices. We conclude this review with personal perspectives on the directions towards which future research on this new class of nanostructured materials might be directed.

One‐Dimensional Nanostructures: Synthesis, Characterization, and Applications

/pdf/self-assembled-monolayers-of-thiolates-on-metals-as-a-form-1neb0hj3k4.pdf

Self-assembled monolayers of thiolates on metals as a form of nanotechnology.

Removal of heavy metal ions from wastewaters: A review

Nuclear-targeted therapy has received increasing attention as a potential strategy to improve the therapeutic efficacy of treating cancer. The main challenges include targeting, drug-delivery efficiency and release of anticancer agents to the cancer cell nucleus. Nanoparticles as nanocarriers have started to address some of these issues. However, a lack of understanding in how nanoconstructs interact with the nucleus has precluded detailed studies. In this article, we highlight a nanoconstruct composed of gold (Au) nanostars loaded with nucleolin-specific aptamers. This nanoconstruct induced major changes in the nuclear phenotype through nuclear envelope (NE) invaginations. Femtosecond, light-triggered release of the aptamers from the surface of the Au nanostars further increased the number of NE deformations. Cancer cells with more NE folding showed increased apoptosis as well as decreased cell viability. The author’s of this article have revealed that correlation between drug-induced changes in nuclear phenotypes and increased therapeutic efficacy can provide new insight into nuclear-targeted cancer therapy.

Shining light on nuclear-targeted therapy using gold nanostar constructs.

This paper describes how a memory-based, sequential wrinkling process can transform flat polystyrene sheets into multiscale, three-dimensional hierarchical textures. Multiple cycles of plasma-mediated skin growth followed by directional strain relief of the substrate resulted in hierarchical architectures with characteristic generational (G) features. Independent control over wrinkle wavelength and wrinkle orientation for each G was achieved by tuning plasma treatment time and strain-relief direction for each cycle. Lotus-type superhydrophobicity was demonstrated on three-dimensional G1–G2–G3 hierarchical wrinkles as well as tunable superhydrophilicity on these same substrates after oxygen plasma. This materials system provides a general approach for nanomanufacturing based on bottom-up sequential wrinkling that will benefit a diverse range of applications and especially those that require large area (>cm2), multiscale, three-dimensional patterns.

Controlled Three-Dimensional Hierarchical Structuring by Memory-Based, Sequential Wrinkling

Simultaneous advances in making, measuring, and modeling noble metal (plasmonic) particles—designated as the 3Mʼs principle—have led to a perfect storm in discoveries and applications of gold nanoparticles. Three articles in this issue of ACS Nano illustrate this concept. First, exquisite control over gold nanorod length and diameter and testing of fundamental ideas are presented. Second, gold nanorods as localized surface plasmon resonance sensors to monitor the kinetics of antibody−antigen binding are reported. Third, strategies to prepare gold nanoshell substrates to enhance Raman scattering and infrared absorption are proposed. In this Perspective, we discuss how these reports fit into current challenges in plasmonics and how the prospects of localized surface plasmons will continue to shine when the right applications are revealed.

How gold nanoparticles have stayed in the light: the 3M's principle.

https://stacks.cdc.gov/view/cdc/30832/cdc_30832_DS1.pdf

Tunable loading of oligonucleotides with secondary structure on gold nanoparticles through a pH-driven method.

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Shining light on nuclear-targeted therapy using gold nanostar constructs.

Controlled Three-Dimensional Hierarchical Structuring by Memory-Based, Sequential Wrinkling

How gold nanoparticles have stayed in the light: the 3M's principle.

Tunable loading of oligonucleotides with secondary structure on gold nanoparticles through a pH-driven method.