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

This paper suggests a measurable parameter, the so-called Shading Tolerability (ST), to be added on PV modules datasheet. Using this parameter, PV modules can be compared and classified regarding the ability to oppose shading effects. The parameter is extracted based on mathematical and probability analysis, then measured using a Large Area Steady State Solar (LASSS) simulator. Outdoor measurements proved a correlation between ST and Performance Ratio (PR) of PV modules. ST was also found to be independent of the ambient temperature, which indicates that it is a characteristic parameter of a PV module. Finally, a selection map for PV module installation at different climate conditions based on ST and temperature coefficient for maximum power ($\gamma$)is presented.

The Need for a New Parameter on PV Modules Datasheet: Shading Tolerability

We have metallised n+ polysilicon passivated layer structures deposited by Low Pressure Chemical Vapor Deposition (LPCVD) with silver pastes. We analysed recombination at the metal contacts by photoluminescence imaging of metallised lifetime samples and found for the best paste, metal semiconductor recombination current density values (J0met) below 70 fA/cm2, with contact resistivity below 2 mΩcm2. To our knowledge, these are among the lowest values reported so far for full size M2 wafers with 150 nm thin polysilicon layer and wet chemical thin oxide. We also studied the effect of the peak firing temperature on the J0met and contact resistivity in this work. Further, we performed Scanning Electron Microscopy to further understand the silver polysilicon interface.

Advancement in screen printed fire through silver paste metallisation of polysilicon based passivating contacts

Modulated surface-textured substrates for thin-film silicon solar cells exhibiting high haze in a broad range of wavelengths were fabricated. Glass substrates coated with different thicknesses of a sacrificial layer were wet-etched allowing the manipulation of the surface morphology with surface roughness ranging from 200 nm up to 1000 nm. Subsequently, zinc-oxide layers were sputtered and then wet-etched constituting the final modulated textures. The morphological analysis of the substrates demonstrated the surface modulation, and the optical analysis revealed broad angle intensity distributions and high hazes. A small anti-reflective effect with respect to untreated glass was found for etched glass samples. The performance of solar cells on high-haze substrates was evaluated. The solar cells outperformed the reference cell fabricated on a randomly-textured zinc-oxide-coated flat glass. The trend in the efficiency resembled the increased surface roughness and the anti-reflective effect was confirmed also in solar cell devices.

https://www.cambridge.org/core/services/aop-cambridge-core/content/view/S1946427411009456

Modulated surface-textured substrates with high haze for thin-film silicon solar cells

Hydrogenated silicon absorber layers for thin film solar cells deposited from hydrogen diluted silane using layer-by-layer approach

One of the main problems of renewable energies is storage of the energy carrier. For long-term storage, solar fuels seem to be a good option. Direct solar water splitting could play an important role in the production of these solar fuels. One of the main challenges of this process is the charge separation and collection at the interfaces. The knowledge on photovoltaic (PV) junctions can be used to tackle this challenge. In this work, the use of doped layers to enhance the electric field in an a-SiC:H photocathode, and the use of thin-film silicon multijunction devices to achieve a stand-alone solar water splitting device are discussed. Using a p-i-n structure as a-SiC:H photocathode, a current density of 10mA/cm2 is achievable. The p-i-n structure proposed also indicates the suitability of traditional PV structures for solar water splitting. In addition, hybrid devices, including a silicon heterojunction PV device, are proposed. A combination of the a-SiC:H photocathode with a nc-Si:H/c-Si is demonstrated and potential STH efficiencies of 7.9% have been achieved. Furthermore, a purely PV approach such as a triple junction a-Si:H/nc-Si:H/nc-Si:H solar cell is demonstrated, with solar-to-hydrogen (STH) efficiencies of 9.8%.

/pdf/solar-fuel-production-by-using-pv-pec-junctions-based-on-1rbbt9rv4g.pdf

Miro Zeman

Papers

The Need for a New Parameter on PV Modules Datasheet: Shading Tolerability

Advancement in screen printed fire through silver paste metallisation of polysilicon based passivating contacts

Modulated surface-textured substrates with high haze for thin-film silicon solar cells

Hydrogenated silicon absorber layers for thin film solar cells deposited from hydrogen diluted silane using layer-by-layer approach

Solar fuel production by using PV/PEC junctions based on earth-abundant materials