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.

/pdf/electronics-and-optoelectronics-of-two-dimensional-2jbqr1unvw.pdf

Electronics and optoelectronics of two-dimensional transition metal dichalcogenides.

The electronic properties of ultrathin crystals of molybdenum disulfide consisting of N=1,2,…,6 S-Mo-S monolayers have been investigated by optical spectroscopy Through characterization by absorption, photoluminescence, and photoconductivity spectroscopy, we trace the effect of quantum confinement on the material's electronic structure With decreasing thickness, the indirect band gap, which lies below the direct gap in the bulk material, shifts upwards in energy by more than 06 eV This leads to a crossover to a direct-gap material in the limit of the single monolayer Unlike the bulk material, the MoS₂ monolayer emits light strongly The freestanding monolayer exhibits an increase in luminescence quantum efficiency by more than a factor of 10⁴ compared with the bulk material

Atomically thin MoS2: a new direct-gap semiconductor

/pdf/observation-of-wigner-cusps-in-a-metallic-carbon-nanotube-2aaehm9a.pdf

Observation of Wigner cusps in a metallic carbon nanotube

La presente invention concerne des procedes de fabrication assistee au graphene d’une surface sur un substrat. Dans un procede d’exemple, la fabrication d’une surface gravee sur un substrat consiste a deposer au moins une couche de graphene sur la surface du substrat, a tracer des motifs sur la couche de graphene deposee, et a exposer la surface sur un substrat a un acide pour graver la surface sur le substrat. Le procede peut en outre consister a former la couche de graphene a partir de graphite. Dans certains modes de realisation, la couche de graphene est formee par exfoliation mecanique de la couche de graphene a partir du graphite. En variante, la couche de graphene peut etre formee par exfoliation chimique du graphene a partir du graphite, ou d’autres materiaux au carbone, et/ou a utiliser le depot en phase vapeur pour former la couche de graphene a partir du graphite ou d’autres materiaux au carbone.

Procédé de fabrication assistée au graphène de structures microscopiques et nanoscopiques et dispositifs les comportant

Recently, 2D materials have been intensively investigated for their novel nanoelectronic applications; among these materials, tungsten diselenide (WSe2) is attracting substantial research interest due to its high mobility, sizable bandgap, and ambipolar characteristics. However, Fermi‐level pinning (FLP) at the metal–semiconductor contact is a critical issue preventing further integration of WSe2 to complementary metal–oxide–semiconductor (CMOS) technology. In this study, a facile doping method of oxygen (O2) plasma treatment and an aging effect to overcome the FLP of WSe2 field‐effect transistors (FETs) are utilized. After aging, a reduction is observed in FLP on oxidized WSe2 FETs, along with a decrease in pinning factor (S) for holes from −0.06 to −0.36. Further, the field‐effect mobility of high‐ (Pd) and low‐ (In) work‐function contacted WSe2 devices indicates the presence of more improvement in high‐work‐function metal‐contacted p‐type WSe2 FETs, which further strengthens the Fermi level de‐pinning behavior attributed to the O2 plasma and aging processes. The existence of different tunneling behaviors of Pd and In devices also confirms the effect of O2 plasma doping into WSe2 FETs. Ultimately, this work demonstrates a simple and efficient method for achieving the de‐pinning of Fermi‐levels and modulating FLP of 2D FETs.

https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/aelm.202200955

Effects of Oxygen Plasma Treatment on Fermi‐Level Pinning and Tunneling at the Metal–Semiconductor Interface of WSe2 FETs

High-frequency performance of graphene field-effect transistors (GFETs) with boron-nitride gate dielectrics is investigated. Devices show saturating IV characteristics and fmax values as high as 34 GHz at 600-nm channel length. Bias dependence of fT and fmax and the effect of the ambipolar channel on transconductance and output resistance are also examined.

James Hone

Papers

Observation of Wigner cusps in a metallic carbon nanotube

Procédé de fabrication assistée au graphène de structures microscopiques et nanoscopiques et dispositifs les comportant

Effects of Oxygen Plasma Treatment on Fermi‐Level Pinning and Tunneling at the Metal–Semiconductor Interface of WSe2 FETs

High-frequency performance of graphene field effect transistors with saturating IV-characteristics

Dirac revivals drive a resonance response in twisted bilayer graphene