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

Aromatic Nucleophilic Substitution Reactions of O‐Aryl Oximes with Piperidine and Hexylamine in Cyclohexane.

This study seeks to identify the expectations of the followers from the ideal CEO. Dominant streams of leadership research have focussed on identifying leader behaviours of successful CEOs; differentiating between various styles of leaders; establishing the linkage between various styles of leaders; establishing the linkage between personality and leader behaviour; and establishing the relationship between leadership styles and performance. Very few researches however have focussed on identifying the profile of CEOos from the point of view of followers. In the Indian context, there are no studies on this aspect of the leadership phenomenon, barring the work by Singh and Bhandarker (1989). The importance of this study rests on the premise that leaders must nurture their constituencies; get their consent and commitment in order to perform their leadership role effectively. One of the characteristics of great leaders has been their capability to build agenda and respond to the followers’ psychological requirements from leaders. Contemporary world is moving towards an egalitarian value system where people are shifting from compliance to questioning. This is more so in the emerging corporate world where there are crumbling hierarchies and emergence of knowledge workers. In such a situation, talent attraction and retention are becoming increasingly difficult. Such problems are seen even more so in organizations where leaders operate without sensitivity to the expectations, needs and aspirations of the followers. It is in this perspective that the research work was initiated. Findings have brought out that followers expect leaders to be Enabler, Pace Setter, Talent Developer, Entrepreneur-Strategist and Value centric. There are some differences in the intensity of preference for specific leadership competencies, relatively speaking, between the executives in the private versus public sector. 3/ In Search of A Leader

In Search of a Leader- Followers’ Quest

We present an analytical model for calculating the thermodynamic properties of monoatomic liquids using a rough potential energy surface (PES). The PES is transformed into an equivalent simple harmonic oscillator. Without employing any adjustable parameters, the model agrees closely with experimental entropy, heat capacity, and latent heat of fusion and vaporization data for monatomic liquids. In addition, it offers a simple, physical explanation for Richard Melting rule, and provides a material-dependent correction to Trouton Vaporization rule.

A Model for Thermodynamic Properties of Monoatomic Liquids

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput Ab Initio

Physics-based circuit parameters like series and shunt resistance are also essential to provide insights into the degradation modes of PV arrays. However, the calculation of these parameters typically relies on I-V curves, which require specific measurement devices and may impede the regular operation of PV systems. Although a reference module equipped with I-V tracers may be installed next to the array, the recorded I-V curves cannot fully represent the array condition. Therefore, I-V curves of the entire array are not always available to obtain the circuit parameters, especially for large-scale PV power plants. Therefore, this paper proposes a methodology (PVPRO) to estimate these parameters for degradation analysis without the need for I-V tracers. Rather, it estimates these parameters using only operation (DC voltage and current) and weather data (irradiance and module temperature). PVPRO first performs a multi-stage data cleaning and filtering. Next, the time-series DC data are clipped into windows to fit the equivalent single-diode model to estimate the circuit parameters on minimizing the loss between real and estimated values. Finally, the estimated parameters are plotted as function of time to quantitatively analyze the degradation trends. PVPRO is evaluated on synthetic datasets in the presence of noise and is applied to a well-qualified field system (2015-2019). The degradation trend by PVPRO is in reasonable agreement with the ground truth, especially for the seasonal variation (correlation coefficient of 0.71). Future work will apply PVPRO to more large-scale PV systems and deconvolve the degradation pathways. The current version of PVPRO is available on Github: https://github.com/DuraMAT/pvpro

Anubhav Jain

Papers

Aromatic Nucleophilic Substitution Reactions of O‐Aryl Oximes with Piperidine and Hexylamine in Cyclohexane.

In Search of a Leader- Followers’ Quest

A Model for Thermodynamic Properties of Monoatomic Liquids

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput Ab Initio

Estimation and Degradation Analysis of Physics-based Circuit Parameters for PV Systems Using Only DC Operation and Weather Data