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

Phase change materials (PCMs) have been extensively characterized as constant temperature latent heat thermal energy storage (TES) materials. Nevertheless, the widespread utilization of PCMs is limited due to the flow of liquid PCMs during melting, phase separation, supercooling and low heat transfer rate. In order to overcome these inherent problems and to improve thermo-physical properties, the confinement of PCMs at the nanoscale has been identified as a versatile strategy, which ensures the encapsulation of PCMs in much smaller nano-containers. Such strategies including core–shell, longitudinal, interfacial and porous confinement have been widely presented in recent years to efficiently encapsulate PCMs in nanospaces and are presenting attractive ways to enhance thermal performance. This review summarizes the recent advancement and critical issues of nanoconfinement technologies of PCMs from the point of view of material design. In addition, the potential applications of nanoconfined PCMs in diverse fields, including energy conversion and storage, thermal rectification and temperature controlled drug delivery systems, are presented in detail. Finally, the major drawbacks associated with nanoconfined PCMs and their prospective solutions are also provided.

Nanoconfined phase change materials for thermal energy applications

Physiological and pathophysiological functions of the ecto-nucleotide pyrophosphatase/phosphodiesterase family

Polyurethane-based flexible and conductive phase change composites for energy conversion and storage

https://www.hal.inserm.fr/inserm-00110135/document

Autotaxin Is Released from Adipocytes, Catalyzes Lysophosphatidic Acid Synthesis, and Activates Preadipocyte Proliferation UP-REGULATED EXPRESSION WITH ADIPOCYTE DIFFERENTIATION AND OBESITY

Fracture properties of hydrogenated amorphous silicon carbide thin films

Tailored amorphous silicon carbide barrier dielectrics by nitrogen and oxygen doping

A significant improvement of adhesion in thin-film structures is demonstrated using embedded ceramic-like amorphous silicon carbide films (a-SiC:H films). a-SiC:H films exhibit plasticity at the nanoscale and outstanding chemical and thermal stability unlike most materials. The multi-functionality and the ease of processing of the films have potential to offer a new toughening strategy for reliability of nanoscale device structures.

Toughening thin-film structures with ceramic-like amorphous silicon carbide films.

Progress in Bulk 4H SiC Crystal Growth for 150 mm Wafer Production

cBN sintered body includes cBN and a binder phase, wherein a content of the cBN is 82-98 volume %, and in a cross section of the cBN sintered body, an isolated binder phase having an area of 0.05-0.5 µm2 has a protrusion of two or more steps, and assuming that in a first-step protrusion, A1 represents a side length which is perpendicular in a tip direction, and B1 represents a side length which is parallel in the tip direction; and in a second-step protrusion, A2 represents a side length which is perpendicular in the tip direction, and B2 represents a side length which is parallel in the tip direction, an area ratio of an isolated binder phase having a protrusion in which A1/B1 is 1-10 times of A2/B2, to the whole of the binder phase having the area of 0.05-0.5 µm2, is 25% or more.

Cubic boron nitride sintered body and cubic boron nitride sintered body tool

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