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

We report on a capacitance study of dual gated bilayer graphene. The measured capacitance allows us to probe the electronic compressibility as a function of carrier density, temperature, and applied perpendicular electrical displacement $\overline{D}$. As a band gap is induced with increasing $\overline{D}$, the compressibility minimum at charge neutrality becomes deeper but remains finite, suggesting the presence of localized states within the energy gap. Temperature dependent capacitance measurements show that compressibility is sensitive to the intrinsic band gap. For large displacements, an additional peak appears in the compressibility as a function of density, corresponding to the presence of a one-dimensional van Hove singularity (vHs) at the band edge arising from the quartic bilayer graphene band structure. For $\overline{D}g0$, the additional peak is observed only for electrons, while for $\overline{D}l0$ the peak appears only for holes. This asymmetry can be understood in terms of the finite interlayer separation and may be useful as a direct probe of the layer polarization.

Electronic compressibility of layer-polarized bilayer graphene

Graphene possesses a combination of properties that make it extremely well suited for use in nanoelectromechanical systems (NEMS). Its exceptional mechanical properties include high stiffness and low mass, which lead to high resonant frequencies; and ultrahigh strength, which allows for strain tuning of frequency over a wide range. Its optical properties and high electronic mobility enable robust optical and electrical transduction, while its chemical inertness enables atomically thin devices. This paper reviews the basic properties of graphene NEMS, and recent work toward exploring device properties, readout techniques, and applications.

Graphene nanoelectromechanical systems

Diverse diode characteristics were observed in two-dimensional (2D) black phosphorus (BP) and molybdenum disulfide (MoS2) heterojunctions. The characteristics of a backward rectifying diode, a Zener diode, and a forward rectifying diode were obtained from the heterojunction through thickness modulation of the BP flake or back gate modulation. Moreover, a tunnel diode with a precursor to negative differential resistance can be realized by applying dual gating with a solid polymer electrolyte layer as a top gate dielectric material. Interestingly, a steep subthreshold swing of 55 mV/dec was achieved in a top-gated 2D BP–MoS2 junction. Our simple device architecture and chemical doping-free processing guaranteed the device quality. This work helps us understand the fundamentals of tunneling in 2D semiconductor heterostructures and shows great potential in future applications in integrated low-power circuits.

Modulation of Quantum Tunneling via a Vertical Two-Dimensional Black Phosphorus and Molybdenum Disulfide p-n Junction.

The Mott insulating state is a manifestation of strong electron interactions in nominally metallic systems. Using transport spectroscopy, we showed that an energy gap exists in nominally metallic carbon nanotubes and occurs in addition to the band gap in small–band-gap nanotubes, indicating that carbon nanotubes are never metallic. This gap has a magnitude of ~10 to 100 milli–electron volts and a nanotube radius (r) dependence of ~1/r, which is in good agreement with predictions for a nanotube Mott insulating state. We also observed neutral excitations within the gap, as predicted for this state. Our results underscore nanotubes' exceptional capabilities for use in studying correlated electron phenomena in one dimension.

https://science.sciencemag.org/content/sci/323/5910/106.full.pdf

Mott insulating state in ultraclean carbon nanotubes.

Two-dimensional semiconductors have a number of valuable properties that could be used to create novel electronic devices. However, creating 2D devices with good contacts and stable performance has proved challenging. Here we show that transferred via contacts, made from metal embedded in insulating hexagonal boron nitride and dry transferred onto 2D semiconductors, can be used to create high-quality 2D transistors. The approach prevents damage induced by direct metallization and allows full glovebox processing, providing a clean, stable and damage-free platform for 2D device fabrication. Using the approach, we create field-effect transistors (FETs) from bilayer p-type tungsten diselenide (WSe2) that exhibit high hole mobility and low contact resistance. The fabricated devices also exhibit high current and stability for over two months of measurements. Furthermore, the low contact resistance and clean channel allow us to create a nearly ideal top-gated p-FET with a subthreshold swing of 64 mV per decade at 290 K. Bilayer WSe2 field-effect transistors with near ideal device characteristics can be created using transferred via contacts made from metal-embedded hexagonal boron nitride.

https://par.nsf.gov/servlets/purl/10141143

James Hone

Papers

Electronic compressibility of layer-polarized bilayer graphene

Graphene nanoelectromechanical systems

Modulation of Quantum Tunneling via a Vertical Two-Dimensional Black Phosphorus and Molybdenum Disulfide p-n Junction.

Mott insulating state in ultraclean carbon nanotubes.

Transferred via contacts as a platform for ideal two-dimensional transistors