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

Recent startling interest for lanthanide luminescence is stimulated by the continuously expanding need for luminescent materials meeting the stringent requirements of telecommunication, lighting, electroluminescent devices, (bio-)analytical sensors and bio-imaging set-ups. This critical review describes the latest developments in (i) the sensitization of near-infrared luminescence, (ii) “soft” luminescent materials (liquid crystals, ionic liquids, ionogels), (iii) electroluminescent materials for organic light emitting diodes, with emphasis on white light generation, and (iv) applications in luminescent bio-sensing and bio-imaging based on time-resolved detection and multiphoton excitation (500 references).

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Lanthanide luminescence for functional materials and bio-sciences

: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Although organic light-emitting devices have been commercialized as flat panel displays since 1997, only singlet excitons were emitted. Full use of singlet and triplet excitons, electrophosphorescence, has attracted increasing attentions after the premier work made by Forrest, Thompson, and co-workers. In fact, red electrophosphorescent dye has already been used in sub-display of commercial mobile phones since 2003. Highly efficient green phosphorescent dye is now undergoing of commercialization. Very recently, blue phosphorescence approaching the theoretical efficiency has also been achieved, which may overcome the final obstacle against the commercialization of full color display and white light sources from phosphorescent materials. Combining light out-coupling structures with highly efficient phosphors (shown in the table-of-contents image), white emission with an efficiency matching that of fluorescent tubes (90 lm/W) has now been realized. It is possible to tune the color to the true white region by changing to a deep blue emitter and corresponding wide gap host and transporting material for the blue phosphor. In this article, recent progresses in red, green, blue, and white electrophosphorescent materials for OLEDs are reviewed, with special emphasis on blue electrophosphorescent materials.

Recent Progresses on Materials for Electrophosphorescent Organic Light-Emitting Devices

While organic electronics is mostly dominated by light-emitting diodes, photovoltaic cells and transistors, optoelectronics properties peculiar to organic semiconductors make them interesting candidates for the development of innovative and disruptive applications also in the field of light signal detection. In fact, organic-based photoactive media combine effective light absorption in the region of the spectrum from ultraviolet to near-infrared with good photogeneration yield and low-temperature processability over large areas and on virtually every substrate, which might enable innovative optoelectronic systems to be targeted for instance in the field of imaging, optical communications or biomedical sensing. In this review, after a brief resume of photogeneration basics and of devices operation mechanisms, we offer a broad overview of recent progress in the field, focusing on photodiodes and phototransistors. As to the former device category, very interesting values for figures of merit such as photoconversion efficiency, speed and minimum detectable signal level have been attained, and even though the simultaneous optimization of all these relevant parameters is demonstrated in a limited number of papers, real applications are within reach for this technology, as it is testified by the increasing number of realizations going beyond the single-device level and tackling more complex optoelectronic systems. As to phototransistors, a more recent subject of study in the framework of organic electronics, despite a broad distribution in the reported performances, best photoresponsivities outperform amorphous silicon-based devices. This suggests that organic phototransistors have a large potential to be used in a variety of optoelectronic peculiar applications, such as a photo-sensor, opto-isolator, image sensor, optically controlled phase shifter, and opto-electronic switch and memory.

Organic light detectors: photodiodes and phototransistors.

The invention relates to a donor-receptor type narrow-band semiconductor polymer containing annular alkyl chains The polymer comprises different donor and receptor structural units The polymer aims at utilizing the advantages of high rigidity, good symmetry and preferential conformation of cycloparaffin relative to branched paraffin for regulating and controlling the self-assembly character of the film forming process of the polymer and improving the ordering performance of the polymer in a mixed film The annular alkyl chains can properly twist polymer main chains, even so, the band gap of the polymer is almost not influenced, wide absorption is still achieved, and the polymer is crucially important to improving the open-circuit voltage of the polymer solar cell and reducing energy loss Based on researches, it is found that the annular alkyl chains can comprehensively improve the open-circuit voltage, short-circuit current density and fill factor of the polymer solar cell, finally, the power conversion efficiency of the polymer solar cell is remarkably improved, and the polymer is a semiconductor polymer modified and substituted group with wide prospects

Application of annular alkyl chain substituted semiconductor polymer in organic solar cell

Improved efficiency and colour purity of blue electrophosphorescent devices based on bis[(4,6-difluorophenyl)-pyridinato-N,C2](picolinato)Ir(III) (FIrpic) were demonstrated by codoping a fluorescent emitter 2,5,8,11-tetra-t-butyl-perylene (TBPe). The optimized device codoped with 8 wt% FIrpic and 0.15 wt% TBPe shows a maximum current efficiency and power efficiency of 11.6 cd A−1 and 7.3 lm W−1, which were increased by 20% and 40%, respectively, compared with that of the reference device. Also, a blue shifted electroluminescent spectrum of the codoped devices was observed with doping concentration of TBPe, leading to improved colour purity of the devices. The improved efficiency and colour purity of the codoped devices were attributed to the simultaneous emission of the two emitters.

https://iopscience.iop.org/article/10.1088/0022-3727/41/12/125108/pdf

Liangliang Han

Papers

Application of annular alkyl chain substituted semiconductor polymer in organic solar cell

Improved efficiency and colour purity of blue electrophosphorescent devices by codoping a fluorescent emitter