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

Single-layer metal dichalcogenides are two-dimensional semiconductors that present strong potential for electronic and sensing applications complementary to that of graphene.

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Electronics and optoelectronics of two-dimensional transition metal dichalcogenides.

[신간의 별자리x] 우리/미술, 그리고 ‘슬픔의 박물관’

We report on measurements of the stiffness and breaking strength of monolayer MoS2, a new semiconducting analogue of graphene. Single and bilayer MoS2 is exfoliated from bulk and transferred to a substrate containing an array of microfabricated circular holes. The resulting suspended, free-standing membranes are deformed and eventually broken using an atomic force microscope. We find that the in-plane stiffness of monolayer MoS2 is 180 ± 60 Nm–1, corresponding to an effective Young’s modulus of 270 ± 100 GPa, which is comparable to that of steel. Breaking occurs at an effective strain between 6 and 11% with the average breaking strength of 15 ± 3 Nm–1 (23 GPa). The strength of strongest monolayer membranes is 11% of its Young’s modulus, corresponding to the upper theoretical limit which indicates that the material can be highly crystalline and almost defect-free. Our results show that monolayer MoS2 could be suitable for a variety of applications such as reinforcing elements in composites and for fabricat...

Stretching and Breaking of Ultrathin MoS2

Field-effect transistors based on molybdenum disulphide have latterly garnered significant interest. Their electrical transport characteristics are now studied for different dielectric configurations, and as a function of temperature.

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Mobility engineering and a metal–insulator transition in monolayer MoS 2

Two-dimensional (2D) materials are a new class of materials with interesting physical properties and ranging from nanoelectronics to sensing and photonics. In addition to graphene, the most studied 2D material, monolayers of other layered materials such as semiconducting dichalcogenides MoS2 or WSe2 are gaining in importance as promising insulators and channel materials for field-effect transistors (FETs). The presence of a direct band gap in monolayer MoS2 due to quantum mechanical confinement, allows room-temperature field-effect transistors with an on/off ratio exceeding 108. The presence of high-k dielectrics in these devices enhanced their mobility, but the mechanisms are not well understood. Here, we report on electrical transport measurements on MoS2 FETs in different dielectric configurations. Mobility dependence on temperature shows clear evidence of the strong suppression of charge impurity scattering in dual-gate devices with a top-gate dielectric together with phonon scattering that shows a weaker than expected temperature dependence. High levels of doping achieved in dual-gate devices also allow the observation of a metal-insulator transition in monolayer MoS2. Our work opens up the way to further improvements in 2D semiconductor performance and introduces MoS2 as an interesting system for studying correlation effects in mesoscopic systems.

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Mobility engineering and metal-insulator transition in monolayer MoS2

The performance of electronic and optoelectronic devices based on two-dimensional layered crystals, including graphene, semiconductors of the transition metal dichalcogenide family such as molybdenum disulphide (MoS2) and tungsten diselenide (WSe2), as well as other emerging two-dimensional semiconductors such as atomically thin black phosphorus, is significantly affected by the electrical contacts that connect these materials with external circuitry. Here, we present a comprehensive treatment of the physics of such interfaces at the contact region and discuss recent progress towards realizing optimal contacts for two-dimensional materials. We also discuss the requirements that must be fulfilled to realize efficient spin injection in transition metal dichalcogenides.

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Electrical contacts to two-dimensional semiconductors

Logic circuits and the ability to amplify electrical signals form the functional backbone of electronics along with the possibility to integrate multiple elements on the same chip. The miniaturization of electronic circuits is expected to reach fundamental limits in the near future. Two-dimensional materials such as single-layer MoS2 represent the ultimate limit of miniaturization in the vertical dimension, are interesting as building blocks of low-power nanoelectronic devices, and are suitable for integration due to their planar geometry. Because they are less than 1 nm thin, 2D materials in transistors could also lead to reduced short channel effects and result in fabrication of smaller and more power-efficient transistors. Here, we report on the first integrated circuit based on a two-dimensional semiconductor MoS2. Our integrated circuits are capable of operating as inverters, converting logical “1” into logical “0”, with room-temperature voltage gain higher than 1, making them suitable for incorporat...

Andras Kis

Papers

Stretching and Breaking of Ultrathin MoS2

Mobility engineering and a metal–insulator transition in monolayer MoS 2

Mobility engineering and metal-insulator transition in monolayer MoS2

Electrical contacts to two-dimensional semiconductors

Integrated Circuits and Logic Operations Based on Single-Layer MoS2