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

Nanocrystals are fundamental to modern science and technology. Mastery over the shape of a nanocrystal enables control of its properties and enhancement of its usefulness for a given application. Our aim is to present a comprehensive review of current research activities that center on the shape-controlled synthesis of metal nanocrystals. We begin with a brief introduction to nucleation and growth within the context of metal nanocrystal synthesis, followed by a discussion of the possible shapes that a metal nanocrystal might take under different conditions. We then focus on a variety of experimental parameters that have been explored to manipulate the nucleation and growth of metal nanocrystals in solution-phase syntheses in an effort to generate specific shapes. We then elaborate on these approaches by selecting examples in which there is already reasonable understanding for the observed shape control or at least the protocols have proven to be reproducible and controllable. Finally, we highlight a number of applications that have been enabled and/or enhanced by the shape-controlled synthesis of metal nanocrystals. We conclude this article with personal perspectives on the directions toward which future research in this field might take.

Shape‐Controlled Synthesis of Metal Nanocrystals: Simple Chemistry Meets Complex Physics?

Recent years have seen a renewed interest in the harvesting and conversion of solar energy. Among various technologies, the direct conversion of solar to chemical energy using photocatalysts has received significant attention. Although heterogeneous photocatalysts are almost exclusively semiconductors, it has been demonstrated recently that plasmonic nanostructures of noble metals (mainly silver and gold) also show significant promise. Here we review recent progress in using plasmonic metallic nanostructures in the field of photocatalysis. We focus on plasmon-enhanced water splitting on composite photocatalysts containing semiconductor and plasmonic-metal building blocks, and recently reported plasmon-mediated photocatalytic reactions on plasmonic nanostructures of noble metals. We also discuss the areas where major advancements are needed to move the field of plasmon-mediated photocatalysis forward.

Plasmonic-metal nanostructures for efficient conversion of solar to chemical energy

Nanocrystals (NCs) discussed in this Review are tiny crystals of metals, semiconductors, and magnetic material consisting of hundreds to a few thousand atoms each. Their size ranges from 2-3 to about 20 nm. What is special about this size regime that placed NCs among the hottest research topics of the last decades? The quantum mechanical coupling * To whom correspondence should be addressed. E-mail: dvtalapin@uchicago.edu. † The University of Chicago. ‡ Argonne National Lab. Chem. Rev. 2010, 110, 389–458 389

/pdf/prospects-of-colloidal-nanocrystals-for-electronic-and-3dxpyhl3r7.pdf

Prospects of Colloidal Nanocrystals for Electronic and Optoelectronic Applications

Localized Surface Plasmon Resonance Sensors

Marking the 20 Year Anniversary of a Seminal Review of Semiconductor Nanoparticle Synthesis: An Interview with Tito Trindade for Chemistry of Materials’ 1k Club

Our Most Downloaded Papers Published in 2020

Simulating the plasmonic properties of colloidally derived metal nanoparticles with accuracy to their experimentally observed measurements is challenging due to the many structural and compositional parameters that influence their scattering and absorption properties. Correlation between single nanoparticle scattering measurements and simulated spectra emphasize these strong structural and compositional relationships, providing insight into the design of plasmonic nanoparticles. This Perspective builds from this history to highlight how the structural features of models used in simulation methods such as those based on the Finite-Difference Time-Domain (FDTD) method and Discrete Dipole Approximation (DDA) are of critical consideration for correlation with experiment and ultimately prediction of new nanoparticle properties. High-level characterizations such as electron tomography are discussed as ways to advance the accuracy of models used in such simulations, allowing the plasmonic properties of structurally complex nanoparticles to be better understood. However, we also note that the field is far from bringing experiment and simulation into agreement for plasmonic nanoparticles with complex compositions, reflecting analytical challenges that inhibit accurate model generation. Potential directions for addressing these challenges are also presented.

https://pubs.acs.org/doi/pdf/10.1021/acsphyschemau.2c00064

Practical Considerations for Simulating the Plasmonic Properties of Metal Nanoparticles

Our Most Downloaded Papers Published in 2021

ADVERTISEMENT RETURN TO ISSUEEditorialNEXTRevisiting the Early Literature on Nanocomposites and the Path to Transformative Technologies: An Interview with Rupali Gangopadhyay for Chemistry of Materials’ 1k ClubCarlos ToroCarlos ToroMore by Carlos Torohttps://orcid.org/0000-0002-8359-462X and Sara E. SkrabalakSara E. SkrabalakMore by Sara E. Skrabalakhttps://orcid.org/0000-0002-1873-100XCite this: Chem. Mater. 2022, 34, 21, 9305–9306Publication Date (Web):November 8, 2022Publication History Received25 September 2022Published online8 November 2022Published inissue 8 November 2022https://doi.org/10.1021/acs.chemmater.2c02936Copyright © Published 2022 by American Chemical SocietyRIGHTS & PERMISSIONSArticle Views403Altmetric-Citations-LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InReddit PDF (3 MB) Get e-AlertsSUBJECTS:Materials,Nanocomposites,Nanoparticles,Plastics,Polymers Get e-Alerts 

Revisiting the Early Literature on Nanocomposites and the Path to Transformative Technologies: An Interview with Rupali Gangopadhyay for Chemistry of Materials’ 1k Club