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’

Memory cells are an important building block of digital electronics We combine here the unique electronic properties of semiconducting monolayer MoS2 with the high conductivity of graphene to build a 2D heterostructure capable of information storage MoS2 acts as a channel in an intimate contact with graphene electrodes in a field-effect transistor geometry Our prototypical all-2D transistor is further integrated with a multilayer graphene charge trapping layer into a device that can be operated as a nonvolatile memory cell Because of its band gap and 2D nature, monolayer MoS2 is highly sensitive to the presence of charges in the charge trapping layer, resulting in a factor of 10(4) difference between memory program and erase states The two-dimensional nature of both the contact and the channel can be harnessed for the fabrication of flexible nanoelectronic devices with large-scale integration

Nonvolatile Memory Cells Based on MoS2/Graphene Heterostructures

Memory cells are an important building block of digital electronics. We combine here the unique electronic properties of semiconducting monolayer MoS2 with the high conductivity of graphene to build a 2D heterostructure capable of information storage. MoS2 acts as a channel in an intimate contact with graphene electrodes in a field-effect transistor geometry. Our prototypical all-2D transistor is further integrated with a multilayer graphene charge trapping layer into a device that can be operated as a nonvolatile memory cell. Because of its band gap and 2D nature, monolayer MoS2 is highly sensitive to the presence of charges in the charge trapping layer, resulting in a factor of 10000 difference between memory program and erase states. The two-dimensional nature of both the contact and the channel can be harnessed for the fabrication of flexible nanoelectronic devices with large-scale integration.

Osmotic power generation is a promising renewable energy source. This study demonstrates the use of single-layer molybdenum disulfide (MoS2) nanopores as osmotic nanogenerators. The transport of water through a membrane scales inversely with membrane thickness, so atomically thin materials should provide the ideal medium to host the nanopores in an osmotic power generator. Aleksandra Radenovic and colleagues produced nanopores in two-dimensional MoS2 and, using a salt gradient across a single nanopore, generated a power output per area orders of magnitude greater than that previously reported for nanotubes. They also show that a chemical potential gradient across a single nanopore in MoS2 can generate enough power to operate a single-layer MoS2 transistor.

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Single-layer MoS2 nanopores as nanopower generators

Zero-dimensional photonic quantum emitters can be realized using defects in the two-dimensional dichalcogenides.

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Optically active quantum dots in monolayer WSe2.

Femtosecond transient absorption spectroscopy and microscopy were employed to study exciton dynamics in suspended and Si3N4 substrate-supported monolayer and few-layer MoS2 2D crystals. Exciton dynamics for the monolayer and few-layer structures were found to be remarkably different from those of thick crystals when probed at energies near that of the lowest energy direct exciton (A exciton). The intraband relaxation rate was enhanced by more than 40 fold in the monolayer in comparison to that observed in the thick crystals, which we attributed to defect assisted scattering. Faster electron–hole recombination was found in monolayer and few-layer structures due to quantum confinement effects that lead to an indirect–direct band gap crossover. Nonradiative rather than radiative relaxation pathways dominate the dynamics in the monolayer and few-layer MoS2. Fast trapping of excitons by surface trap states was observed in monolayer and few-layer structures, pointing to the importance of controlling surface pro...

Andras Kis

Papers

Nonvolatile Memory Cells Based on MoS2/Graphene Heterostructures

Nonvolatile Memory Cells Based on MoS2/Graphene Heterostructures

Single-layer MoS2 nanopores as nanopower generators

Optically active quantum dots in monolayer WSe2.

Exciton dynamics in suspended monolayer and few-layer MoS₂ 2D crystals