There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality.

Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …

I and i

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

Objective comparisons of electrocatalyst activity and stability using standard methods under identical conditions are necessary to evaluate the viability of existing electrocatalysts for integration into solar-fuel devices as well as to help inform the development of new catalytic systems. Herein, we use a standard protocol as a primary screen for evaluating the activity, short-term (2 h) stability, and electrochemically active surface area (ECSA) of 18 electrocatalysts for the hydrogen evolution reaction (HER) and 26 electrocatalysts for the oxygen evolution reaction (OER) under conditions relevant to an integrated solar water-splitting device in aqueous acidic or alkaline solution. Our primary figure of merit is the overpotential necessary to achieve a magnitude current density of 10 mA cm–2 per geometric area, the approximate current density expected for a 10% efficient solar-to-fuels conversion device under 1 sun illumination. The specific activity per ECSA of each material is also reported. Among HER...

Benchmarking Hydrogen Evolving Reaction and Oxygen Evolving Reaction Electrocatalysts for Solar Water Splitting Devices

介绍了Kirk—Othmer Encyclopedia of Chemical Technology（化工技术百科全书）（第五版）电子图书网络版数据库，并对该数据库使用方法和检索途径作出了说明，且结合实例简单地介绍了该数据库的检索方法。

Kirk-Othmer Encyclopedia of Chemical Technology数据库介绍及实例

Bismuth vanadate (BiVO4) has a band structure that is well-suited for potential use as a photoanode in solar water splitting, but it suffers from poor electron-hole separation. Here, we demonstrate that a nanoporous morphology (specific surface area of 31.8 square meters per gram) effectively suppresses bulk carrier recombination without additional doping, manifesting an electron-hole separation yield of 0.90 at 1.23 volts (V) versus the reversible hydrogen electrode (RHE). We enhanced the propensity for surface-reaching holes to instigate water-splitting chemistry by serially applying two different oxygen evolution catalyst (OEC) layers, FeOOH and NiOOH, which reduces interface recombination at the BiVO4/OEC junction while creating a more favorable Helmholtz layer potential drop at the OEC/electrolyte junction. The resulting BiVO4/FeOOH/NiOOH photoanode achieves a photocurrent density of 2.73 milliamps per square centimenter at a potential as low as 0.6 V versus RHE.

https://science.sciencemag.org/content/sci/early/2014/02/12/science.1246913.full.pdf

Nanoporous BiVO4 Photoanodes with Dual-Layer Oxygen Evolution Catalysts for Solar Water Splitting

Due to the increasing complexity of thin-film silicon solar cells, the role of computer modeling for analyzing and designing these devices becomes increasingly important. The ASA program was used to study two of these advanced devices. The simulations of an amorphous silicon solar cell with silver nanoparticles embedded in a zinc oxide back reflector demonstrated the negative effect of the parasitic absorption in the particles. When using optical properties of perfectly spherical particles a modest enhancement in the external quantum efficiency was found. The simulations of a tandem micromorph solar cell, in which a zinc oxide based photonic crystal-like multilayer was incorporated as an intermediate reflector (IR), demonstrated that the IR resulted in an enhanced photocurrent in the top cell and could be used to optimize the current matching of the top and bottom cell.

Modeling of Advanced Light Trapping Approaches in Thin-Film Silicon Solar Cells

Currently available (photo-)electrochemical technologies for water treatment establish a trade-off between low-pollutant concentration and costs. This paper aims at decoupling these two variables b...

Electrochemical Oxidation of Organic Pollutants Powered by a Silicon-Based Solar Cell.

Optical characterization of poly-SiO x and poly-SiC x carrier-selective passivating contacts

Hydrogenated amorphous silicon oxide (a-SiOx:H) solar cells have been successfully implemented to multi-junction thin film silicon solar cells. The efficiency of these solar cells, however, has still been below that of state-of-the-art solar cells mainly due to the low Jsc of the a-SiOx:H solar cells and the unbalanced current matching between sub-cells. In this study, we carry out optical simulations to find the main optical losses for the a-SiOx:H solar cell, which so far was mainly optimized for Voc and fill-factor (FF). It is observed that a large portion of the incident light is absorbed parasitically by the p-a-SiOx:H and n-a-SiOx:H layers, although the use of these layers leads to the highest Voc × FF product. When a more transparent and conductive p-nc-SiOx:H layer is substituted for the p-a-SiOx:H layer, the parasitic absorption loss at short wavelengths is notably reduced, leading to higher Jsc. However, this gain in Jsc by the use of the p-nc-SiOx:H compromises the Voc. When replacing the n-a-S...

Hydrogenated amorphous silicon oxide (a-SiOx:H) single junction solar cell with 8.8% initial efficiency by reducing parasitic absorptions

The scattering properties of transparent conductive oxide (TCO) layers are fundamentally related to the performance of thin film silicon solar cells. In this study we introduce an experimental technique to access light scattering properties at textured TCO-silicon interfaces. Therefore we prepared a sample with a polished microcrystalline silicon layer, which is deposited onto a rough TCO layer. We used the measured results to validate calculations obtained with rigorous diffraction theory, i.e. a numerical solution of Maxwell’s equations. Furthermore we evaluated four approximate models based on the scalar scattering theory and ray tracing and compared them to the rigorous diffraction theory.

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Miro Zeman

Papers

Modeling of Advanced Light Trapping Approaches in Thin-Film Silicon Solar Cells

Electrochemical Oxidation of Organic Pollutants Powered by a Silicon-Based Solar Cell.

Optical characterization of poly-SiO x and poly-SiC x carrier-selective passivating contacts

Hydrogenated amorphous silicon oxide (a-SiOx:H) single junction solar cell with 8.8% initial efficiency by reducing parasitic absorptions

Optical scattering properties of a nano-textured ZnO-silicon interface