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

As a ubiquitous solar-thermal energy conversion process, solar-driven evaporation has attracted tremendous research attention owing to its high conversion efficiency of solar energy and transformative industrial potential. In recent years, solar-driven interfacial evaporation by localization of solar-thermal energy conversion to the air/liquid interface has been proposed as a promising alternative to conventional bulk heating-based evaporation, potentially reducing thermal losses and improving energy conversion efficiency. In this Review, we discuss the development of the key components for achieving high-performance evaporation, including solar absorbers, evaporation structures, thermal insulators and thermal concentrators, and discuss how they improve the performance of the solar-driven interfacial evaporation system. We describe the possibilities for applying this efficient solar-driven interfacial evaporation process for energy conversion applications. The exciting opportunities and challenges in both fundamental research and practical implementation of the solar-driven interfacial evaporation process are also discussed. The thermal properties of solar energy can be exploited for many applications, including evaporation. Tao et al. review recent developments in the field of solar-driven interfacial evaporation, which have enabled higher-performance structures by localizing energy conversion to the air/liquid interface.

Solar-driven interfacial evaporation

Photothermal materials with broad solar absorption and high conversion efficiency have recently attracted significant interest. They are becoming a fast-growing research focus in the area of solar-driven vaporization for clean water production. The parallel development of thermal management strategies through both material and system designs has further improved the overall efficiency of solar vaporization. Collectively, this green solar-driven water vaporization technology has regained attention as a sustainable solution for water scarcity. In this review, we will report the recent progress in solar absorber material design based on various photothermal conversion mechanisms, evaluate the prerequisites in terms of optical, thermal and wetting properties for efficient solar-driven water vaporization, classify the systems based on different photothermal evaporation configurations and discuss other correlated applications in the areas of desalination, water purification and energy generation. This article aims to provide a comprehensive review on the current development in efficient photothermal evaporation, and suggest directions to further enhance its overall efficiency through the judicious choice of materials and system designs, while synchronously capitalizing waste energy to realize concurrent clean water and energy production.

Solar absorber material and system designs for photothermal water vaporization towards clean water and energy production

Reducing human reliance on energy-inefficient cooling methods such as air conditioning would have a large impact on the global energy landscape. By a process of complete delignification and densification of wood, we developed a structural material with a mechanical strength of 404.3 megapascals, more than eight times that of natural wood. The cellulose nanofibers in our engineered material backscatter solar radiation and emit strongly in mid-infrared wavelengths, resulting in continuous subambient cooling during both day and night. We model the potential impact of our cooling wood and find energy savings between 20 and 60%, which is most pronounced in hot and dry climates.

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A radiative cooling structural material.

Challenges and Opportunities for Solar Evaporation

Architecting a Floatable, Durable, and Scalable Steam Generator: Hydrophobic/Hydrophilic Bifunctional Structure for Solar Evaporation Enhancement

All Natural, High Efficient Groundwater Extraction via Solar Steam/Vapor Generation

Composite materials with ordered microstructures often lead to enhanced functionalities that a single material can hardly achieve. Many biomaterials with unusual microstructures can be found in nature; among them, many possess anisotropic and even directional physical and chemical properties. With inspiration from nature, artificial composite materials can be rationally designed to achieve this anisotropic behavior with desired properties. Here, a metallic wood with metal continuously filling the wood vessels is developed, which demonstrates excellent anisotropic electrical, thermal, and mechanical properties. The well-aligned metal rods are confined and separated by the wood vessels, which deliver directional electron transport parallel to the alignment direction. Thus, the novel metallic wood composite boasts an extraordinary anisotropic electrical conductivity (σ|| /σ⊥ ) in the order of 1011 , and anisotropic thermal conductivity (κ|| /κ⊥ ) of 18. These values exceed the highest reported values in existing anisotropic composite materials. The anisotropic functionality of the metallic wood enables it to be used for thermal management applications, such as thermal insulation and thermal dissipation. The highly anisotropic metallic wood serves as an example for further anisotropic materials design; other composite materials with different biotemplates/hosts and fillers can achieve even higher anisotropic ratios, allowing them to be implemented in a variety of applications.

Highly Anisotropic Conductors.

We fabricated cellulose nanocrystals (CNCs) and cellulose nanofibrils (CNFs) from different cellulose materials (bleached eucalyptus pulp (BEP), spruce dissolving pulp (SDP) and cotton based qualitative filter paper (QFP) using concentrated oxalic acid hydrolysis and subsequent mechanical fibrillation (for CNFs). The process was green as acid can be easily recovered, and the prepared cellulose nanomaterials were carboxylated and thermally stable. In detail, the CNC yield from the different materials was similar. After hydrolysis, the DP of the cellulose materials decreased substantially, whereas the mechanical fibrillation of the cellulosic solid residues (CSRs) did not dramatically reduce the DP of cellulose. CNCs with different aspect ratios were produced from different starting materials by oxalic acid hydrolysis. The CNCs and CNFs obtained from BEP and QFP possessed more uniform dimensions than those from SDP. On the other hand, CNFs derived from SDP presented the best suspension stability. FTIR analyses verified esterification of cellulose by oxalic acid hydrolysis. The results from both XRD and Raman spectroscopy indicated that whereas XRD crystallinity of CNCs from BEP and QFP did not change significantly, there was some change in Raman crystallinity of these samples. Raman spectra of SDP CNCs indicated that the acid hydrolysis preferably removed cellulose I portion of the samples and therefore the CNCs became cellulose II enriched. TGA revealed that the CNCs obtained from QFP exhibited higher thermal stability compared to those from BEP and SDP, and all the CNCs possessed better thermal stability than that of CNCs from sulfuric acid hydrolysis. The excellent properties of prepared cellulose nanomaterials will be conducive to their application in different fields.

https://www.fpl.fs.fed.us/documnts/pdf2017/fpl_2017_jia001.pdf

Using a fully recyclable dicarboxylic acid for producing dispersible and thermally stable cellulose nanomaterials from different cellulosic sources

Flexible electronics have found useful applications in both the scientific and industrial communities. However, substrates traditionally used for flexible electronics, such as plastic, cause many environmental issues. Therefore, a transparent substrate made from natural materials provides a promising alternative because it can be degraded in nature. The traditional bottom-up fabrication method for transparent paper is expensive, environmentally unfriendly, and time-consuming. In this work, for the first time, we developed a top-down method to fabricate isotropic, transparent paper directly from anisotropic wood. The top-down method includes two steps: a delignification process to bleach the wood by lignin removal and a pressing process for removing light-reflecting and -scattering sources. The resulting isotropic, transparent paper has high transmittance of about 90% and high haze over 80% and is demonstrated as a nature-disposable substrate for electronic/optical devices. Adjusting the pressing ratio used changes the density of the resulting paper, which tunes the microstructure-related properties of the isotropic, transparent paper. This top-down method is simple, fast, environmentally friendly, and cost-effective, which can greatly promote the development of paper-based green optical and electronic devices.

Chao Jia

Papers

Architecting a Floatable, Durable, and Scalable Steam Generator: Hydrophobic/Hydrophilic Bifunctional Structure for Solar Evaporation Enhancement

All Natural, High Efficient Groundwater Extraction via Solar Steam/Vapor Generation

Highly Anisotropic Conductors.

Using a fully recyclable dicarboxylic acid for producing dispersible and thermally stable cellulose nanomaterials from different cellulosic sources

Isotropic Paper Directly from Anisotropic Wood: Top-Down Green Transparent Substrate Toward Biodegradable Electronics