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

Materials exhibiting high energy/power density are currently needed to meet the growing demand of portable electronics, electric vehicles and large-scale energy storage devices. The highest energy densities are achieved for fuel cells, batteries, and supercapacitors, but conventional dielectric capacitors are receiving increased attention for pulsed power applications due to their high power density and their fast charge-discharge speed. The key to high energy density in dielectric capacitors is a large maximum but small remanent (zero in the case of linear dielectrics) polarization and a high electric breakdown strength. Polymer dielectric capacitors offer high power/energy density for applications at room temperature, but above 100 °C they are unreliable and suffer from dielectric breakdown. For high-temperature applications, therefore, dielectric ceramics are the only feasible alternative. Lead-based ceramics such as La-doped lead zirconate titanate exhibit good energy storage properties, but their toxicity raises concern over their use in consumer applications, where capacitors are exclusively lead free. Lead-free compositions with superior power density are thus required. In this paper, we introduce the fundamental principles of energy storage in dielectrics. We discuss key factors to improve energy storage properties such as the control of local structure, phase assemblage, dielectric layer thickness, microstructure, conductivity, and electrical homogeneity through the choice of base systems, dopants, and alloying additions, followed by a comprehensive review of the state-of-the-art. Finally, we comment on the future requirements for new materials in high power/energy density capacitor applications.

Electroceramics for High-Energy Density Capacitors: Current Status and Future Perspectives

High-k polymer nanocomposites with 1D filler for dielectric and energy storage applications

Ultrafine core-shell BaTiO3@SiO2 structures for nanocomposite capacitors with high energy density

High-Performance Relaxor Ferroelectric Materials for Energy Storage Applications

High-temperature dielectric ceramics are in urgent demand due to the rapid development of numerous emerging applications. However, producing dielectric ceramics with favorable temperature, frequency and electric field stability is still a huge challenge. The construction of multi-phase coexistence material systems is an effective way to obtain stable dielectric and energy storage properties. In this work, NaNbO3 (NN) modified 0.95Bi0.5Na0.5TiO3–0.05SrZrO3 (BNTSZ) ceramics ((1 − x)BNTSZ–xNN) are designed to achieve the coexistence of rhombohedral and tetragonal phases. The variation in the dielectric permittivity of the 0.8BNTSZ–0.2NN ceramic is less than ±15% over the temperature range from −55 °C to 545 °C, which is the reported record-high upper operating temperature, with a high room-temperature dielectric permittivity of 1170. The 0.8BNTSZ–0.2NN ceramic exhibits excellent frequency and electric field stability as well. Additionally, a large discharge energy density of 3.14 J cm−3 is obtained in the 0.85BNTSZ–0.15NN ceramic with an energy efficiency of 79% at a high temperature of 120 °C under 230 kV cm−1, with the variation in the discharge energy density being less than ±4% in the temperature range from 25 °C to 180 °C under 120 kV cm−1. All these features demonstrate that the (1 − x)BNTSZ–xNN ceramics are promising candidates for use at extremely high temperature in both dielectric and energy storage capacitor applications.

Ziming Cai

Papers

High-Performance Relaxor Ferroelectric Materials for Energy Storage Applications

High temperature lead-free BNT-based ceramics with stable energy storage and dielectric properties

Grain-size–dependent dielectric properties in nanograin ferroelectrics

P(VDF-HFP)/PMMA flexible composite films with enhanced energy storage density and efficiency

Dielectric response and breakdown behavior of polymer-ceramic nanocomposites: The effect of nanoparticle distribution