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

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

J. Appl. Cryst.の発刊に際して

Physical Review B

where A represents the magnetic vector potential, is an integral of the hydromagnetic equations. This -integral made it possible to formulate a variational principle for the force-free magnetic fields. The integral expresses the fact that motions cannot transform a given field in an entirely arbitrary different field, if the conductivity of the medium isconsidered infinite. In this paper we shall show that the full set of hydromagnetic equations admit five more integrals, besides the energy integral, if dissipative processes are absent. These integrals, as we shall presently verify, are I2 =fbHvdV, (2)

Proceedings of the National Academy of Sciences

We present a photoluminescence study of freestanding and Si/${\text{SiO}}_{2}$ supported single- and few-layer ${\text{MoS}}_{2}$. The single-layer exciton peak (A) is only observed in freestanding ${\text{MoS}}_{2}$. The photoluminescence of supported single-layer ${\text{MoS}}_{2}$ instead originates from the A${}^{\ensuremath{-}}$ (trion) peak as the ${\text{MoS}}_{2}$ is $n$-type doped from the substrate. In bilayer ${\text{MoS}}_{2}$, the van der Waals interaction with the substrate decreases the indirect band gap energy by up to $\ensuremath{\approx}80$ meV. Furthermore, the photoluminescence spectra of suspended ${\text{MoS}}_{2}$ can be influenced by interference effects.

Photoluminescence of freestanding single- and few-layer MoS 2

We investigate the origin of the hysteresis observed in the transfer characteristics of back-gated field-effect transistors with an exfoliated MoS2 channel. We find that the hysteresis is strongly enhanced by increasing either gate voltage, pressure, temperature or light intensity. Our measurements reveal a step-like behavior of the hysteresis around room temperature, which we explain as water-facilitated charge trapping at the MoS2/SiO2 interface. We conclude that intrinsic defects in MoS2, such as S vacancies, which result in effective positive charge trapping, play an important role, besides H2O and O2 adsorbates on the unpassivated device surface. We show that the bistability associated to the hysteresis can be exploited in memory devices.

https://iopscience.iop.org/article/10.1088/2053-1583/aa91a7/pdf

Hysteresis in the transfer characteristics of MoS2 transistors

This topical review focuses on recent advances in the understanding of the formation of surface nanostructures, an intriguing phenomenon in ion–surface interaction due to the impact of individual ions. In many solid targets, swift heavy ions produce narrow cylindrical tracks accompanied by the formation of a surface nanostructure. More recently, a similar nanometric surface effect has been revealed for the impact of individual, very slow but highly charged ions. While swift ions transfer their large kinetic energy to the target via ionization and electronic excitation processes (electronic stopping), slow highly charged ions produce surface structures due to potential energy deposited at the top surface layers. Despite the differences in primary excitation, the similarity between the nanostructures is striking and strongly points to a common mechanism related to the energy transfer from the electronic to the lattice system of the target. A comparison of surface structures induced by swift heavy ions and slow highly charged ions provides a valuable insight to better understand the formation mechanisms.

/pdf/single-ion-induced-surface-nanostructures-a-comparison-2aauzgck8t.pdf

Single ion induced surface nanostructures: a comparison between slow highly charged and swift heavy ions

We study electrical transport properties in exfoliated molybdenum disulfide (MoS2) back-gated field effect transistors at low drain bias and under different illumination intensities. It is found that photoconductive and photogating effect as well as space charge limited conduction can simultaneously occur. We point out that the photoconductivity increases logarithmically with the light intensity and can persist with a decay time longer than 104 s, due to photo-charge trapping at the MoS2/SiO2 interface and in MoS2 defects. The transfer characteristics present hysteresis that is enhanced by illumination. At low drain bias, the devices feature low contact resistance of [Formula: see text] ON current as high as [Formula: see text] 105 ON-OFF ratio, mobility of ∼1 cm2 V-1 s-1 and photoresponsivity [Formula: see text].

https://iopscience.iop.org/article/10.1088/1361-6528/aa6d98/pdf

Marika Schleberger

Papers

Photoluminescence of freestanding single- and few-layer MoS 2

Hysteresis in the transfer characteristics of MoS2 transistors

Single ion induced surface nanostructures: a comparison between slow highly charged and swift heavy ions

Electrical transport and persistent photoconductivity in monolayer MoS 2 phototransistors

Hysteresis in the transfer characteristics of MoS2 transistors