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

다중혈관 관상동맥 환자에서 y-문합을 이용하여 양쪽 내흉동맥만을 사용한 우회술의 조기 성적

Electrochemical capacitors, also called supercapacitors, store energy using either ion adsorption (electrochemical double layer capacitors) or fast surface redox reactions (pseudo-capacitors). They can complement or replace batteries in electrical energy storage and harvesting applications, when high power delivery or uptake is needed. A notable improvement in performance has been achieved through recent advances in understanding charge storage mechanisms and the development of advanced nanostructured materials. The discovery that ion desolvation occurs in pores smaller than the solvated ions has led to higher capacitance for electrochemical double layer capacitors using carbon electrodes with subnanometre pores, and opened the door to designing high-energy density devices using a variety of electrolytes. Combination of pseudo-capacitive nanomaterials, including oxides, nitrides and polymers, with the latest generation of nanostructured lithium electrodes has brought the energy density of electrochemical capacitors closer to that of batteries. The use of carbon nanotubes has further advanced micro-electrochemical capacitors, enabling flexible and adaptable devices to be made. Mathematical modelling and simulation will be the key to success in designing tomorrow's high-energy and high-power devices.

https://hal.archives-ouvertes.fr/hal-02417326/document

Materials for electrochemical capacitors

In this critical review, metal oxides-based materials for electrochemical supercapacitor (ES) electrodes are reviewed in detail together with a brief review of carbon materials and conducting polymers. Their advantages, disadvantages, and performance in ES electrodes are discussed through extensive analysis of the literature, and new trends in material development are also reviewed. Two important future research directions are indicated and summarized, based on results published in the literature: the development of composite and nanostructured ES materials to overcome the major challenge posed by the low energy density of ES (476 references).

/pdf/a-review-of-electrode-materials-for-electrochemical-2cok5em0bo.pdf

A review of electrode materials for electrochemical supercapacitors

https://dc.engconfintl.org/cgi/viewcontent.cgi?article=1032&context=superalloys_ii

A critical review of high entropy alloys and related concepts

This book focuses on the structural determination of crystalline solids with extensive disorder. Well-established methods exist for characterizing the structure of fully crystalline solids or fully disordered materials such as liquids and glasses, but there is a dearth of techniques for the cases in-between, crystalline solids with internal atomic and nanometer scale disorder. Egami and Billinge discuss how to fill the gap using modern tools of structural characterization. This problem is encountered in the structural characterization of a surprisingly wide range of complex materials of interest to modern technology and is becoming increasingly important. Takeshi Egami received the 2003 Eugene Bertram Warren Diffraction Physics Award for the work described in the book. The authors received 2010 J. D. Hanawalt Award from the International Union of Crystallography largely based on the success of this book Praise for the first edition: Egami and Billinge are experts in the application of PDF analysis and their writing is both clear and insightful. The organisation of the book is also excellent, with illuminating examples provided throughout. If you have an interest in atomic structure of materials, and local structural details in particular, PDF methods can be profoundly useful. I would heartily recommend this book as a starting point if you are considering using PDF analysis in your own work. For more experienced practitioners, this text is a useful reference. Materials Today, June 2004 introduces a unique method to study the atomic structure of nanomaterials. It lays out the basic theory and methods of this important emerging technique. The first edition is considered the seminal text on the subject.

Underneath the Bragg Peaks: Structural Analysis of Complex Materials

The minimum solute concentration in a binary alloy system necessary to obtain a stable amorphous phase by rapid quenching, C B min , collected from the published reports on glass formation of 66 systems, was found to be inversely correlated with the atomic volume mismatch, | (v b −v A v A | , where v A is the atomic volume of the matrix and v B is the atomic volume of the solute. The atomic scale elasticity theory was developed to calculate the atomic level stresses in solid solution, which led to the stress criteria for the topological instability of solid solution. It was found that C B min is closely correlated with the critical solute concentration for the topological instability of solid solution. This result indicates that the atomic size ratio between the constituent elements is the most important factor in the determination of value of C B min , and the amorphous alloys are stabilized partly because the solid solutions of the corresponding compositions are topologically unstable.

Atomic size effect on the formability of metallic glasses

Underneath the Bragg Peaks

The atomic structures of nanocrystalline powders of ceria, CeO2, and ceria-zirconia solid solution, (Ce,Zr)O2, were studied by the pulsed neutron diffraction technique. Ceria is used as an oxygen storage component in automotive exhaust emission control systems, but the degradation of its oxygen storage capacity (OSC) after extended use at high temperatures has been a problem. Our results for the first time establish a direct correlation between the concentration of vacancy-interstitial oxygen defects and OSC. The surface area, on the other hand, exhibits much less correlation with OSC. The results also show that zirconia, which is known to retard the degradation when incorporated into ceria, reduces ceria and preserves oxygen defects. It is suggested that oxygen defects are the source of OSC in ceria-based catalyst supports, and the preservation of oxygen defects is critical for the stability of OSC against thermal aging.

Lattice Defects and Oxygen Storage Capacity of Nanocrystalline Ceria and Ceria-Zirconia

A definition of structural defects in amorphous solids in terms of the distribution of the internal stresses on the atomic level and of the symmetry of the environment of individual atoms is introduced. This definition does not require an ideal reference structure. The concept of the internal stresses on the atomic scale has been previously applied to describe the core structure of crystalline dislocations. In this paper it has been applied to the model amorphous structure generated by a computer simulation. It was found that there is a significant variation in the magnitude and direction of internal stresses, and that there are regions of 10 to 20 atoms over which the stresses remain either high or low. A method of calculating the symmetry coefficients at atomic sites has been proposed, and applied to the same system. It has been shown that there are significant correlations between the internal stresses and the local symmetry. The low-stress, high-symmetry regions resemble microcrystalline clus...

Takeshi Egami

Papers

Underneath the Bragg Peaks: Structural Analysis of Complex Materials

Atomic size effect on the formability of metallic glasses

Underneath the Bragg Peaks

Lattice Defects and Oxygen Storage Capacity of Nanocrystalline Ceria and Ceria-Zirconia

Structural defects in amorphous solids A computer simulation study