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

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

抗原变异可使得多种致病微生物易于逃避宿主免疫应答。表达在感染红细胞表面的恶性疟原虫红细胞表面蛋白1（PfPMP1）与感染红细胞、内皮细胞、树突状细胞以及胎盘的单个或多个受体作用，在黏附及免疫逃避中起关键的作用。每个单倍体基因组var基因家族编码约60种成员，通过启动转录不同的var基因变异体为抗原变异提供了分子基础。

疟原虫var基因转换速率变化导致抗原变异[英]／Paul H, Robert P, Christodoulou Z, et al//Proc Natl Acad Sci U S A

Thermoelectric materials, which can generate electricity from waste heat or be used as solid-state Peltier coolers, could play an important role in a global sustainable energy solution. Such a development is contingent on identifying materials with higher thermoelectric efficiency than available at present, which is a challenge owing to the conflicting combination of material traits that are required. Nevertheless, because of modern synthesis and characterization techniques, particularly for nanoscale materials, a new era of complex thermoelectric materials is approaching. We review recent advances in the field, highlighting the strategies used to improve the thermopower and reduce the thermal conductivity.

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Complex thermoelectric materials.

Recent developments in Nernst-Ettingshausen (NE) physical phenomena combined with advances in the performance of rare-earth permanent magnets make thermomagnetic (TM) cryocoolers well suited for practical applications. The device performance of a NE cryocooler depends on both the material and the geometric shape of the device. Despite continued progress in TM materials, the optimum shape is still based on a simplified infinite-stage model derived in 1963 by Harman [Adv. Energy Convers. 3(4), 667--676 (1963)]. Harman's model assumes several nonrealistic assumptions, such as temperature-independent material properties and constant current density. We relax such assumptions and derive a fully-temperature-dependent numerical model to accurately solve for the thermomagnetic features of a NE cooler with arbitrary geometry. We correct Harman's analytical function and compare its performance with the performance of devices of various shapes. The corrected shape has a higher coefficient of performance (COP) at higher temperature differentials, which indicates that when the material resistivity is a strong function of the temperature, the corrected infinite-stage device can provide better performance than Harman's geometry. Moreover, the corrected infinite-shape device can provide higher heat flow density under a similar optimum-COP condition. A case study based on a state-of-the-art TM material, $\mathrm{Bi}$-$\mathrm{Sb}$ alloy, is presented, and the critical parameters for designing an efficient thermomagnetic cooler are discussed in detail.

Infinite-stage Nernst-Ettingshausen Cryocooler for Practical Applications

Hypothetical half-Heusler (HH) ternary alloy of CoVSn has already been computationally investigated for possible spintronics and thermoelectric applications. We report the experimental realization of this compound and the characterizations of its thermoelectric properties. The material was synthesized by a solid-state reaction of the stoichiometric amounts of the elements via powder metallurgy (30 h mechanical milling and annealing at 900 °C for 20 h) and spark plasma sintering (SPS). The temperature-dependent ternary thermodynamic phase diagram of Co-V-Sn was further calculated. The phase diagram and detailed analysis of the synthesized material revealed the formation of the non-stoichiometry HH CoVSn, mixed with the binary intermetallic phases of SnV3, Co2Sn, and Co3V. The combination of X-ray diffraction, energy-dispersive X-ray spectroscopy, and thermoelectric transport properties confirmed the formation of a multi-phase compound. The analysis revealed the predicted thermoelectric features (zT = 0.53) of the highly doped CoVSn to be compromised by the formation of intermetallic phases (zT ≈ 0.007) during synthesis. The additional phases changed the properties from p- to overall n-type thermoelectric characteristics.

Experimental realization of heavily p-doped half-Heusler CoVSn compound

Thermoelectric, Magnetic, and Mechanical Characteristics of Antiferromagnetic Manganese Telluride Reinforced with Graphene Nanoplates

Summary While progress in thermoelectric materials based on the engineering of electronic and phononic characteristics is reaching a plateau, the addition of the spin degree of freedom has the potential to open a new landscape for alternative thermoelectric materials. Here, we present the concepts, current understanding, and guidelines for designing spin-driven thermoelectrics. We show that the interplay between the spin and heat currents in entropy transport via charge carriers can offer a path to enhance the electronic thermopower. The classical antiferromagnetic semiconductor manganese telluride (MnTe) is chosen as the case study due to its significant spin-mediated thermoelectric properties. We show that, although the spin-disorder scattering reduces the carrier mobility in magnetic materials, spin entropy, magnon, and paramagnon carrier drags can dominate and significantly enhance the thermoelectric power factor, and hence zT. Finally, several guidelines are drawn based on the current understanding for designing high-performance spin-driven thermoelectric materials.

Daryoosh Vashaee

Papers

Infinite-stage Nernst-Ettingshausen Cryocooler for Practical Applications

Experimental realization of heavily p-doped half-Heusler CoVSn compound

Thermoelectric, Magnetic, and Mechanical Characteristics of Antiferromagnetic Manganese Telluride Reinforced with Graphene Nanoplates

Understanding and design of spin-driven thermoelectrics

Fabrication of nanocrystalline austenitic stainless steel with superior strength and ductility via binder assisted extrusion method