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

[신간의 별자리x] 우리/미술, 그리고 ‘슬픔의 박물관’

Within the space of a few years, hybrid organic–inorganic perovskite solar cells have emerged as one of the most exciting material platforms in the photovoltaic sector. This review describes the rapid progress that has been made in this area.

The emergence of perovskite solar cells

Extremely low surface trap densities and ultrahigh sensitivity to oxygen and water molecules are demonstrated in perovskite single crystals. One of the limiting factors to high device performance in photovoltaics is the presence of surface traps. Hence, the understanding and control of carrier recombination at the surface of organic-inorganic hybrid perovskite is critical for the design and optimization of devices with this material as the active layer. We demonstrate that the surface recombination rate (or surface trap state density) in methylammonium lead tribromide (MAPbBr3) single crystals can be fully and reversibly controlled by the physisorption of oxygen and water molecules, leading to a modulation of the photoluminescence intensity by over two orders of magnitude. We report an unusually low surface recombination velocity of 4 cm/s (corresponding to a surface trap state density of 108 cm−2) in this material, which is the lowest value ever reported for hybrid perovskites. In addition, a consistent modulation of the transport properties in single crystal devices is evidenced. Our findings highlight the importance of environmental conditions on the investigation and fabrication of high-quality, perovskite-based devices and offer a new potential application of these materials to detect oxygen and water vapor.

https://digitalcommons.unl.edu/cgi/viewcontent.cgi?article=1195&context=mechengfacpub

Ultrahigh sensitivity of methylammonium leadtribromide perovskite single crystals toenvironmental gases

Charge Carrier Lifetimes Exceeding 15 Microseconds in Methylammonium Lead Iodide Single Crystals

IGA-suitable planar parameterization with patch structure simplification of closed-form polysquare

Suppressed phase segregation for triple-junction perovskite solar cells

The electronic properties of interfaces formed between Au and organometal triiodide perovskite (CH3NH3PbI3) are investigated using ultraviolet photoemission spectroscopy (UPS), inverse photoemission spectroscopy (IPES) and X-ray photoemission spectroscopy (XPS). It is found that the CH3NH3PbI3 film coated onto the substrate of poly(3,4-ethylenedioxythiophene) poly(styrenesulfonate) (PEDOT:PSS)/indium tin oxide (ITO) by a two-step method presents n-type semiconductor behavior, with a band gap of 1.7 eV and a valence band (VB) edge of 1.0 eV below the Fermi energy (EF). An interface dipole of 0.1 eV is observed at the CH3NH3PbI3/Au interface. The energy levels of CH3NH3PbI3 shift upward by ca. 0.4 eV with an Au coverage of 64 Å upon it, resulting in band bending, hence a built-in field in CH3NH3PbI3 that encourages hole transport to the interface. Hole accumulation occurs in the vicinity of the interface, facilitating the hole transfer from CH3NH3PbI3 to Au. Furthermore, the shift of the VB maximum of CH3NH3PbI3 toward the EF indicates a decrease of energy loss as holes transfer from CH3NH3PbI3 to Au.

http://absimage.aps.org/image/MAR15/MWS_MAR15-2014-000919.pdf

Jinsong Huang

Papers

Ultrahigh sensitivity of methylammonium leadtribromide perovskite single crystals toenvironmental gases

Charge Carrier Lifetimes Exceeding 15 Microseconds in Methylammonium Lead Iodide Single Crystals

IGA-suitable planar parameterization with patch structure simplification of closed-form polysquare

Suppressed phase segregation for triple-junction perovskite solar cells

Electronic structures at the interface between Au and CH$_{3}$NH$_{3}$PbI$_{3}$