There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality.

Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …

I and i

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

[신간의 별자리x] 우리/미술, 그리고 ‘슬픔의 박물관’

How has Japan become a major economic power, a world leader in the automotive and electronics industries? What is the secret of their success? The consensus has been that, though the Japanese are not particularly innovative, they are exceptionally skilful at imitation, at improving products that already exist. But now two leading Japanese business experts, Ikujiro Nonaka and Hiro Takeuchi, turn this conventional wisdom on its head: Japanese firms are successful, they contend, precisely because they are innovative, because they create new knowledge and use it to produce successful products and technologies. Examining case studies drawn from such firms as Honda, Canon, Matsushita, NEC, 3M, GE, and the U.S. Marines, this book reveals how Japanese companies translate tacit to explicit knowledge and use it to produce new processes, products, and services.

The knowledge-creating company : how Japanese companies create the dynamics of innovation

Accelerating the discovery of advanced materials is essential for human welfare and sustainable, clean energy. In this paper, we introduce the Materials Project (www.materialsproject.org), a core program of the Materials Genome Initiative that uses high-throughput computing to uncover the properties of all known inorganic materials. This open dataset can be accessed through multiple channels for both interactive exploration and data mining. The Materials Project also seeks to create open-source platforms for developing robust, sophisticated materials analyses. Future efforts will enable users to perform ‘‘rapid-prototyping’’ of new materials in silico, and provide researchers with new avenues for cost-effective, data-driven materials design. © 2013 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.

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Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

Determining circuit model parameters from operation data for PV system degradation analysis: PVPRO

Although gold nanorods have been the subject of much research, the pathways for controlling their shape and thereby their optical properties remain largely heuristically understood. Although it is apparent that the simultaneous presence of and interaction between various reagents during synthesis control these properties, computational and experimental approaches for exploring the synthesis space can be either intractable or too time-consuming in practice. This motivates an alternative approach leveraging the wealth of synthesis information already embedded in the body of scientific literature by developing tools to extract relevant structured data in an automated, high-throughput manner. To that end, we present an approach using the powerful GPT-3 language model to extract structured multi-step seed-mediated growth procedures and outcomes for gold nanorods from unstructured scientific text. GPT-3 prompt completions are fine-tuned to predict synthesis templates in the form of JSON documents from unstructured text input with an overall accuracy of $86\%$. The performance is notable, considering the model is performing simultaneous entity recognition and relation extraction. We present a dataset of 11,644 entities extracted from 1,137 papers, resulting in 268 papers with at least one complete seed-mediated gold nanorod growth procedure and outcome for a total of 332 complete procedures.

Extracting Structured Seed-Mediated Gold Nanorod Growth Procedures from Literature with GPT-3

Corrigendum to Ab initio screening of metal sorbents for elemental mercury capture in syngas streams [Chem. Eng. Sci. 65 (2010) 3025―3033]

Zirconium is determined as zirconyl ion in the presence of an equal amount of uranyl ions by the rolid zirconium tunsvoarsenate exchanger membrane electrode. Selectivity coefficient values, determined for other ions, show that monovalent (sodium, potassium, rubidium, caesium and silver) and bivalent (zinc, cadmium and mercury) ions would not cause any appreciable interference if present in amounes smaller than zirconyl. Zirconium in pure solution can be determined down to 5 × 10−4 mel 1−1.

Determination of zirconium in presence of uranyl ions using an ion exchanger membrane electrode

Pyrrolidinolysis and piperidinolysis ofO-aryl oximes show third order dependence on amine with no uncatalytic route. The effect of temperature on separate routes and overall rate is reported and explained.

Anubhav Jain

Papers

Determining circuit model parameters from operation data for PV system degradation analysis: PVPRO

Extracting Structured Seed-Mediated Gold Nanorod Growth Procedures from Literature with GPT-3

Corrigendum to Ab initio screening of metal sorbents for elemental mercury capture in syngas streams [Chem. Eng. Sci. 65 (2010) 3025―3033]

Determination of zirconium in presence of uranyl ions using an ion exchanger membrane electrode

Kinetic studies on the aminolysis of someO-aryl oximes in benzene