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

The photoactivity of metal oxide electrodes for water splitting is often limited by poor charge separation. Abdi et al. improve the solar-to-hydrogen efficiency in a hybrid device that comprises a gradient-doped bismuth vanadate photoanode and a double-junction amorphous silicon tandem solar cell.

/pdf/efficient-solar-water-splitting-by-enhanced-charge-r7t2sa6al0.pdf

Efficient solar water splitting by enhanced charge separation in a bismuth vanadate-silicon tandem photoelectrode

Plasmonic metal nanoparticles are of great interest for light trapping in thin-film silicon solar cells. In this Letter, we demonstrate experimentally that a back reflector with plasmonic Ag nanoparticles can provide light-trapping performance comparable to state-of-the-art random textures in n-i-p amorphous silicon solar cells. This conclusion is based on the comparison to high performance n-i-p solar cell and state-of-the-art efficiency p-i-n solar cells deposited on the Asahi VU-type glass. With the plasmonic back reflector a gain of 2 mA/cm2 in short-circuit current density was obtained without any deterioration of open circuit voltage or fill factor compared to the solar cell on a flat back reflector. The excellent light trapping is a result of strong light scattering and low parasitic absorption of self-assembled Ag nanoparticles embedded in the back reflector. The plasmonic back reflector provides a high degree of light trapping with a haze in reflection greater than 80% throughout the wavelength r...

Plasmonic Light Trapping in Thin-film Silicon Solar Cells with Improved Self-Assembled Silver Nanoparticles

Part I: Technology of Amorphous and Microcrystalline Silicon Solar Cells. 1. Introduction. 2. Deposition of Amorphous and Microcrystalline Silicon. 3. Optical, Electronic and Structural Properties. 4. Technology of Solar Cells. 5. Metastability. Part II: Modeling of Amorphous Silicon Solar Cells. 6. Electrical Device Modeling. 7. Optical Device Modeling. 8. Integrated Optical and Electrical Modeling. Index.

Amorphous and Microcrystalline Silicon Solar Cells: Modeling, Materials and Device Technology

https://repository.tudelft.nl/islandora/object/uuid%3A986461ea-efa5-423e-890d-7b2e528f3f4e/datastream/OBJ/download

System design for a solar powered electric vehicle charging station for workplaces

An approach to study the optical behavior of hydrogenated amorphous silicon solar cells with rough interfaces using computer modeling is presented. In this approach the descriptive haze parameters of a light scattering interface are related to the root mean square roughness of the interface. Using this approach we investigated the effect of front window contact roughness and back contact material on the optical properties of a single junction a-Si:H superstrate solar cell. The simulation results for a-Si:H solar cells with SnO2:F as a front contact and ideal Ag, ZnO/Ag, and Al/Ag as a back contact are shown. For cells with an absorber layer thickness of 150–600 nm the simulations demonstrate that the gain in photogenerated current density due to the use of a textured superstrate is around 2.3 mA cm−2 in comparison to solar cells with flat interfaces. The effect of the front and back contact roughness on the external quantum efficiency (QE) of the solar cell for different parts of the light spectrum was de...

Miro Zeman

Papers

Efficient solar water splitting by enhanced charge separation in a bismuth vanadate-silicon tandem photoelectrode

Plasmonic Light Trapping in Thin-film Silicon Solar Cells with Improved Self-Assembled Silver Nanoparticles

Amorphous and Microcrystalline Silicon Solar Cells: Modeling, Materials and Device Technology

System design for a solar powered electric vehicle charging station for workplaces

Optical modeling of a-Si:H solar cells with rough interfaces: Effect of back contact and interface roughness