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

Large-Scale Fabrication of Boron Nitride Nanosheets and Their Utilization in Polymeric Composites with Improved Thermal and Mechanical Properties

Solar-powered water evaporation — the extraction of vapour from liquid water using solar energy — provides the basis for the development of eco-friendly and cost-effective freshwater production. Liquid water consumes and carries energy, and, thus, plays an essential role in this process. As such, extensive experimental and theoretical studies have been focused on water management to achieve efficient solar vapour generation. Many innovative materials have been proposed to enable highly controllable and efficient solar-to-thermal energy conversion to address the challenges in the energy–water nexus from the microscale to the molecular level. In this Review, we summarize the fundamental principles of materials design for efficient solar-to-thermal energy conversion and vapour generation. We discuss how to integrate photothermal materials, nanostructures/microstructures and water–material interactions to improve the performance of the evaporation system via in situ utilization of solar energy. Focusing on materials science and engineering, we overview the key challenges and opportunities for nanostructured and microstructured materials in both fundamental research and practical water-purification applications. Materials engineering enables the control of water–material interactions in solar vapour generators, which aim to efficiently utilize solar energy for the cost-effective production of clean water. This Review discusses material-design principles for solar evaporators, spanning from macrostructures to molecular configurations.

Materials for solar-powered water evaporation

Recent advances in soft materials and system integration technologies have provided a unique opportunity to design various types of wearable flexible hybrid electronics (WFHE) for advanced human healthcare and human-machine interfaces. The hybrid integration of soft and biocompatible materials with miniaturized wireless wearable systems is undoubtedly an attractive prospect in the sense that the successful device performance requires high degrees of mechanical flexibility, sensing capability, and user-friendly simplicity. Here, the most up-to-date materials, sensors, and system-packaging technologies to develop advanced WFHE are provided. Details of mechanical, electrical, physicochemical, and biocompatible properties are discussed with integrated sensor applications in healthcare, energy, and environment. In addition, limitations of the current materials are discussed, as well as key challenges and the future direction of WFHE. Collectively, an all-inclusive review of the newly developed WFHE along with a summary of imperative requirements of material properties, sensor capabilities, electronics performance, and skin integrations is provided.

Advanced Soft Materials, Sensor Integrations, and Applications of Wearable Flexible Hybrid Electronics in Healthcare, Energy, and Environment.

The rapid development of wearable smart devices has contributed to the enormous demands for smart flexible strain sensors. However, to date, the poor stretchability and sensitivity of conventional metals or inorganic semiconductor-based strain sensors have restricted their application in this field to some extent, and hence many efforts have been devoted to find suitable candidates to overcome these limitations. Recently, novel resistive-type electrically conductive polymer composites (ECPCs)-based strain sensors have attracted attention based on their merits of light weight, flexibility, stretchability, and easy processing, thus showing great potential applications in the fields of human movement detection, artificial muscles, human–machine interfaces, soft robotic skin, etc. For ECPCs-based strain sensors, the conductive filler type and the phase morphology design have important influences on the sensing property. Meanwhile, to achieve a successful application toward wearable devices, several imperative features, including a self-healing capability, superhydrophobicity, and good light transmission, need to be considered. The aim of the present review is to critically review the progress of ECPCs-based strain sensors and to foresee their future development.

Electrically conductive polymer composites for smart flexible strain sensors: a critical review

A Self-Healable, Highly Stretchable, and Solution Processable Conductive Polymer Composite for Ultrasensitive Strain and Pressure Sensing

Converting solar energy into concentrated heat is very appealing for various applications. Polypyrrole (PPy) is known to possess excellent photothermal property with low thermal conductivity, and thus is an ideal candidate for solar-thermal energy conversion. However, solar-thermal materials based on PPy or other conducting polymers still exhibit limited energy conversion efficiency due to the lack of effective light-trapping schemes. Here, it is demonstrated that multilayer PPy nanosheets with spontaneously formed surface structures such as wrinkles and ridges via sequential polymerization on paper substrates can dramatically enhance broadband and wide-angle light absorption across the full solar spectrum, leading to an impressive solar-thermal conversion efficiency of 95.33%. The intriguing solar-thermal properties and structural features of multilayer PPy nanosheets can be used for solar heating and photoactuators. Meanwhile, when used for solar steam generation, the measured efficiency could achieve ≈92% under one sun irradiation. The hierarchically multilayer structure is mechanically flexible and robust, holding great potential for practical solar energy utilization. This study provides a simple and straightforward approach toward engineering light-weight and thermally insulating polymers into efficient solar-thermal materials for emerging solar energy-related applications.

Multilayer Polypyrrole Nanosheets with Self-Organized Surface Structures for Flexible and Efficient Solar-Thermal Energy Conversion.

Heterostructures that are assembled by interfacing two-dimensional (2D) materials offer a unique platform for the emerging devices with unprecedented functions. The attractive functions in heterostructures that are usually absent and beyond the single layer 2D materials are largely affected by the inherent lattice mismatch between layers. Using nonequilibrium molecular dynamics simulations, we show that the phonon thermal transport in the graphene-MoS2 bilayer heterostructure is reduced by the lattice mismatch, and the reduction can be mitigated well by an external tension, weakening the effect of inherent mismatch-induced strain on thermal conductivity. Mechanical analysis in each layered component indicates that the external tension will alleviate the lattice mismatch-induced deformation. The phonon spectra are also softened by the applied tension with a significant shift of frequency from high to low modes. A universal theory is proposed to quantitatively predict the role of the lattice mismatch in thermal conductivity of various bilayer heterostructures and shows good agreement with simulations.

Lattice Mismatch Dominant Yet Mechanically Tunable Thermal Conductivity in Bilayer Heterostructures.

A surface wettability gradient can break the equilibrium status of a liquid droplet and drives its unidirectional movement on the surface. We propose a conceptual design of the driving water droplet on a graphene surface and demonstrate that both speed and direction of the movement can be controlled via a continuous gradient of surface wettability using comprehensive molecular dynamics (MD) simulations. Controlling the water droplet toward linear and nonlinear arc paths is exemplified in one- and two-dimensional gradients of surface wettability, respectively. Unbalanced Young’s equation is extended to understand the speed of the droplet movement, and the predications agree well with MD simulations.

Actuating Water Droplets on Graphene via Surface Wettability Gradients.

Architected 2D structures are of growing interest due to their unique mechanical and physical properties for applications in stretchable electronics, controllable phononic/photonic modulators, and switchable optical/electrical devices; however, the underpinning theory of understanding their elastic properties and enabling principles in search of emerging structures with well-defined arrangements and/or bonding connections of assembled elements has yet to be established. Here, we present two theoretical frameworks in mechanics—strain energy-based theory and displacement continuity-based theory—to predict the elastic properties of 2D structures and demonstrate their application in a search for novel architected 2D structures that are composed of heterogeneously arranged, arbitrarily shaped lattice cell structures with regulatory adjacent bonding connections of cells, referred to as heterogeneously architected 2D structures (HASs). By patterning lattice cell structures and tailoring their connections, the elastic properties of HASs can span a very broad range from nearly zero to beyond those of individual lattice cells by orders of magnitude. Interface indices that represent both the pattern arrangements of basic lattice cells and local bonding disconnections in HASs are also proposed and incorporated to intelligently design HASs with on-demand Young’s modulus and geometric features. This study offers a theoretical foundation toward future architected structures by design with unprecedented properties and functions.

https://www.pnas.org/content/pnas/115/31/E7245.full.pdf

Qingchang Liu

Papers

A Self-Healable, Highly Stretchable, and Solution Processable Conductive Polymer Composite for Ultrasensitive Strain and Pressure Sensing

Multilayer Polypyrrole Nanosheets with Self-Organized Surface Structures for Flexible and Efficient Solar-Thermal Energy Conversion.

Lattice Mismatch Dominant Yet Mechanically Tunable Thermal Conductivity in Bilayer Heterostructures.

Actuating Water Droplets on Graphene via Surface Wettability Gradients.

Theoretical search for heterogeneously architected 2D structures.