Institute of High Performance Computing

We report classes of electronic systems that achieve thicknesses, effective elastic moduli, bending stiffnesses, and areal mass densities matched to the epidermis. Unlike traditional wafer-based technologies, laminating such devices onto the skin leads to conformal contact and adequate adhesion based on van der Waals interactions alone, in a manner that is mechanically invisible to the user. We describe systems incorporating electrophysiological, temperature, and strain sensors, as well as transistors, light-emitting diodes, photodetectors, radio frequency inductors, capacitors, oscillators, and rectifying diodes. Solar cells and wireless coils provide options for power supply. We used this type of technology to measure electrical activity produced by the heart, brain, and skeletal muscles and show that the resulting data contain sufficient information for an unusual type of computer game controller.

The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+lo) method to solve the Kohn-Sham equations of density functional theory. The APW+lo method, which considers all electrons (core and valence) self-consistently in a full-potential treatment, is implemented very efficiently in WIEN2k, since various types of parallelization are available and many optimized numerical libraries can be used. Many properties can be calculated, ranging from the basic ones, such as the electronic band structure or the optimized atomic structure, to more specialized ones such as the nuclear magnetic resonance shielding tensor or the electric polarization. After a brief presentation of the APW+lo method, we review the usage, capabilities, and features of WIEN2k (version 19) in detail. The various options, properties, and available approximations for the exchange-correlation functional, as well as the external libraries or programs that can be used with WIEN2k, are mentioned. References to relevant applications and some examples are also given.

Existing stretchable, transparent conductors are mostly electronic conductors. They limit the performance of interconnects, sensors, and actuators as components of stretchable electronics and soft machines. We describe a class of devices enabled by ionic conductors that are highly stretchable, fully transparent to light of all colors, and capable of operation at frequencies beyond 10 kilohertz and voltages above 10 kilovolts. We demonstrate a transparent actuator that can generate large strains and a transparent loudspeaker that produces sound over the entire audible range. The electromechanical transduction is achieved without electrochemical reaction. The ionic conductors have higher resistivity than many electronic conductors; however, when large stretchability and high transmittance are required, the ionic conductors have lower sheet resistance than all existing electronic conductors.

Humans rely increasingly on sensors to address grand challenges and to improve quality of life in the era of digitalization and big data. For ubiquitous sensing, flexible sensors are developed to overcome the limitations of conventional rigid counterparts. Despite rapid advancement in bench-side research over the last decade, the market adoption of flexible sensors remains limited. To ease and to expedite their deployment, here, we identify bottlenecks hindering the maturation of flexible sensors and propose promising solutions. We first analyze challenges in achieving satisfactory sensing performance for real-world applications and then summarize issues in compatible sensor-biology interfaces, followed by brief discussions on powering and connecting sensor networks. Issues en route to commercialization and for sustainable growth of the sector are also analyzed, highlighting environmental concerns and emphasizing nontechnical issues such as business, regulatory, and ethical considerations. Additionally, we look at future intelligent flexible sensors. In proposing a comprehensive roadmap, we hope to steer research efforts towards common goals and to guide coordinated development strategies from disparate communities. Through such collaborative efforts, scientific breakthroughs can be made sooner and capitalized for the betterment of humanity.

Oxygen Control of Graphene Growth The growth of graphene on copper surfaces through the decomposition of hydrocarbons such as methane can result in a wide variety of crystal domain sizes and morphologies. Hao et al. (p. 720 , published online 24 October; see the cover) found that the presence of surface oxygen could limit the number of nucleation sites and allowed centimeter-scale domains to grow through a diffusion-limited mechanism. The electrical conductivity of the graphene was comparable to that of exfoliated graphene.

Heterostructured materials are an emerging class of materials with superior performances that are unattainable by their conventional homogeneous counterparts. They consist of heterogeneous zones with dramatic (>100%) variations in mechanical and/or physical properties. The interaction in these hetero-zones produces a synergistic effect where the integrated property exceeds the prediction by the rule-of-mixtures. The heterostructured materials field explores heterostructures to control defect distributions, long-range internal stresses, and nonlinear inter-zone interactions for unprecedented performances. This paper is aimed to provide perspectives on this novel field, describe the state-of-the-art of heterostructured materials, and identify and discuss key issues that deserve additional studies.

A surface plasmon resonance (SPR) based graphene biosensor is presented. It consists of a graphene sheet coated above a gold thin film, which has been proposed and experimentally fabricated recently [ChemPhysChem 11, 585 (2010)]. The biosensor uses attenuated total reflection (ATR) method to detect the refractive index change near the sensor surface, which is due to the adsorption of biomolecules. Our calculations show that the proposed graphene-on-gold SPR biosensor (with L graphene layers) is (1 + 0.025 L) x gamma (where gamma > 1) times more sensitive than the conventional gold thin film SPR biosensor. The improved sensitivity is due to increased adsorption of biomolecules on graphene (represented by the factor gamma) and the optical property of graphene.

Using first-principles calculations and deformation potential theory, we investigate the intrinsic carrier mobility (μ) of monolayer MoS2 sheet and nanoribbons. In contrast to the dramatic deterioration of μ in graphene upon forming nanoribbons, the magnitude of μ in armchair MoS2 nanoribbons is comparable to its sheet counterpart, albeit oscillating with ribbon width. Surprisingly, a room-temperature transport polarity reversal is observed with μ of hole (h) and electron (e) being 200.52 (h) and 72.16 (e) cm(2) V(-1) s(-1) in sheet, and 49.72 (h) and 190.89 (e) cm(2) V(-1) s(-1) in 4 nm nanoribbon. The high and robust μ and its polarity reversal are attributable to the different characteristics of edge states inherent in MoS2 nanoribbons. Our study suggests that width reduction together with edge engineering provide a promising route for improving the transport properties of MoS2 nanostructures.

Quantized electric quadrupole insulators have recently been proposed as novel quantum states of matter in two spatial dimensions. Gapped otherwise, they can feature zero-dimensional topological corner mid-gap states protected by the bulk spectral gap, reflection symmetries and a spectral symmetry. Here we introduce a topolectrical circuit design for realizing such corner modes experimentally and report measurements in which the modes appear as topological boundary resonances in the corner impedance profile of the circuit. Whereas the quantized bulk quadrupole moment of an electronic crystal does not have a direct analogue in the classical topolectrical-circuit framework, the corner modes inherit the identical form from the quantum case. Due to the flexibility and tunability of electrical circuits, they are an ideal platform for studying the reflection symmetry-protected character of corner modes in detail. Our work therefore establishes an instance where topolectrical circuitry is employed to bridge the gap between quantum theoretical modelling and the experimental realization of topological band structures.

BACKGROUND: Sports nutrition is a constantly evolving field with hundreds of research papers published annually. In the year 2017 alone, 2082 articles were published under the key words 'sport nutrition'. Consequently, staying current with the relevant literature is often difficult. METHODS: This paper is an ongoing update of the sports nutrition review article originally published as the lead paper to launch the Journal of the International Society of Sports Nutrition in 2004 and updated in 2010. It presents a well-referenced overview of the current state of the science related to optimization of training and performance enhancement through exercise training and nutrition. Notably, due to the accelerated pace and size at which the literature base in this research area grows, the topics discussed will focus on muscle hypertrophy and performance enhancement. As such, this paper provides an overview of: 1.) How ergogenic aids and dietary supplements are defined in terms of governmental regulation and oversight; 2.) How dietary supplements are legally regulated in the United States; 3.) How to evaluate the scientific merit of nutritional supplements; 4.) General nutritional strategies to optimize performance and enhance recovery; and, 5.) An overview of our current understanding of nutritional approaches to augment skeletal muscle hypertrophy and the potential ergogenic value of various dietary and supplemental approaches. CONCLUSIONS: This updated review is to provide ISSN members and individuals interested in sports nutrition with information that can be implemented in educational, research or practical settings and serve as a foundational basis for determining the efficacy and safety of many common sport nutrition products and their ingredients.

The quasiparticle (QP) band structures of both strainless and strained monolayer MoS${}_{2}$ are investigated using more accurate many-body perturbation $\mathit{GW}$ theory and maximally localized Wannier functions (MLWFs) approach. By solving the Bethe-Salpeter equation (BSE) including excitonic effects on top of the partially self-consistent $\mathit{GW}$${}_{0}$ (sc$\mathit{GW}$${}_{0}$) calculation, the predicted optical gap magnitude is in good agreement with available experimental data. With increasing strain, the exciton binding energy is nearly unchanged, while optical gap is reduced significantly. The sc$\mathit{GW}$${}_{0}$ and BSE calculations are also performed on monolayer WS${}_{2}$, similar characteristics are predicted and WS${}_{2}$ possesses the lightest effective mass at the same strain among monolayers Mo(S,Se) and W(S,Se). Our results also show that the electron effective mass decreases as the tensile strain increases, resulting in an enhanced carrier mobility. The present calculation results suggest a viable route to tune the electronic properties of monolayer transition-metal dichalcogenides (TMDs) using strain engineering for potential applications in high performance electronic devices.

Using first-principles calculations, we study the electronic properties of few-layer phosphorene focusing on layer-dependent behavior of band gap, work function band alignment and carrier effective mass. It is found that few-layer phosphorene shows a robust direct band gap character and its band gap decreases with the number of layers following a power law. The work function decreases rapidly from monolayer (5.16 eV) to trilayer (4.56 eV) and then slowly upon further increasing the layer number. Compared to monolayer phosphorene, there is a drastic decrease of hole effective mass along the ridge (zigzag) direction for bilayer phosphorene, indicating a strong interlayer coupling and screening effect. Our study suggests that 1). Few-layer phosphorene with a layer-dependent band gap and a robust direct band gap character is promising for efficient solar energy harvest. 2). Few-layer phosphorene outperforms monolayer counterpart in terms of a lighter carrier effective mass, a higher carrier density and a weaker scattering due to enhanced screening. 3). The layer-dependent band edges and work functions of few-layer phosphorene allow for modification of Schottky barrier with enhanced carrier injection efficiency. It is expected that few-layer phosphorene will present abundant opportunities for a plethora of new electronic applications.

We have developed methods for creating microscale inorganic light-emitting diodes (LEDs) and for assembling and interconnecting them into unusual display and lighting systems. The LEDs use specialized epitaxial semiconductor layers that allow delineation and release of large collections of ultrathin devices. Diverse shapes are possible, with dimensions from micrometers to millimeters, in either flat or "wavy" configurations. Printing-based assembly methods can deposit these devices on substrates of glass, plastic, or rubber, in arbitrary spatial layouts and over areas that can be much larger than those of the growth wafer. The thin geometries of these LEDs enable them to be interconnected by conventional planar processing techniques. Displays, lighting elements, and related systems formed in this manner can offer interesting mechanical and optical properties.

Non-Hermitian systems can exhibit a counterintuitive phenomenon where a single local boundary or disorder modifies the entire spectrum, no matter how large the system is. In such cases, all bulk modes become localized ``skin'' modes, and usual bulk topological invariants no longer correctly predict topological boundary modes. Generalizing Laughlin's gauge argument to complex fluxes, the authors derive a geometrical approach for the exact determination of the skin-mode spectrum. They also devise a new topological criterion for non-Hermitian particle-hole symmetric Hamiltonians based on complex analysis.

As an electrical energy storage device, supercapacitor finds attractive applications in consumer electronic products and alternative power source due to its higher energy density, fast discharge/charge time, low level of heating, safety, long-term operation stability, and no disposable parts. This work reviews the recent development of supercapacitor based on carbon nanotubes (CNTs) and their composites. The purpose is to give a comprehensive understanding of the advantages and disadvantages of carbon nanotubes-related supercapacitor materials and to find ways for the improvement in the performance of supercapacitor. We first discussed the effects of physical and chemical properties of pure carbon nanotubes, including size, purity, defect, shape, functionalization, and annealing, on the supercapacitance. The composites, including CNTs/oxide and CNTs/polymer, were further discussed to enhance the supercapacitance and keep the stability of the supercapacitor by optimally engineering the composition, particle size, and coverage.

Existing vital sign monitoring systems in the neonatal intensive care unit (NICU) require multiple wires connected to rigid sensors with strongly adherent interfaces to the skin. We introduce a pair of ultrathin, soft, skin-like electronic devices whose coordinated, wireless operation reproduces the functionality of these traditional technologies but bypasses their intrinsic limitations. The enabling advances in engineering science include designs that support wireless, battery-free operation; real-time, in-sensor data analytics; time-synchronized, continuous data streaming; soft mechanics and gentle adhesive interfaces to the skin; and compatibility with visual inspection and with medical imaging techniques used in the NICU. Preliminary studies on neonates admitted to operating NICUs demonstrate performance comparable to the most advanced clinical-standard monitoring systems.

Density functional theory calculations have been performed to investigate the binding and diffusion behavior of Li in phosphorene. Our studies reveal the following findings: (1) Li atom forms strong binding with phosphorus atoms and exists in the cationic state; (2) the shallow energy barrier (0.08 eV) of Li diffusion on monolayer phosphorene along zigzag direction leads to an ultrahigh diffusivity, which is estimated to be 10(2) (10(4)) times faster than that on MoS2 (graphene) at room temperature; (3) the large energy barrier (0.68 eV) along armchair direction results in a nearly forbidden diffusion, and such strong diffusion anisotropy is absent in graphene and MoS2; (4) a remarkably large average voltage of 2.9 V is predicted in the phosphorene-based Li-ion battery; and (5) a semiconducting to metallic transition induced by Li intercalation of phosphorene gives rise to a good electrical conductivity, ideal for use as an electrode. Given these advantages, it is expected that phosphorene will present abundant opportunities for applications in novel electronic device and lithium-ion battery with a high rate capability and high charging voltage.

Recurrent neural networks (RNNs) were recently proposed for the session-based recommendation task. The models showed promising improvements over traditional recommendation approaches. In this work, we further study RNN-based models for session-based recommendations. We propose the application of two techniques to improve model performance, namely, data augmentation, and a method to account for shifts in the input data distribution. We also empirically study the use of generalised distillation, and a novel alternative model that directly predicts item embeddings. Experiments on the RecSys Challenge 2015 dataset demonstrate relative improvements of 12.8% and 14.8% over previously reported results on the [email protected] and Mean Reciprocal [email protected] metrics respectively.

Electronic systems that offer elastic mechanical responses to high-strain deformations are of growing interest because of their ability to enable new biomedical devices and other applications whose requirements are impossible to satisfy with conventional wafer-based technologies or even with those that offer simple bendability. This article introduces materials and mechanical design strategies for classes of electronic circuits that offer extremely high stretchability, enabling them to accommodate even demanding configurations such as corkscrew twists with tight pitch (e.g., 90 degrees in approximately 1 cm) and linear stretching to "rubber-band" levels of strain (e.g., up to approximately 140%). The use of single crystalline silicon nanomaterials for the semiconductor provides performance in stretchable complementary metal-oxide-semiconductor (CMOS) integrated circuits approaching that of conventional devices with comparable feature sizes formed on silicon wafers. Comprehensive theoretical studies of the mechanics reveal the way in which the structural designs enable these extreme mechanical properties without fracturing the intrinsically brittle active materials or even inducing significant changes in their electrical properties. The results, as demonstrated through electrical measurements of arrays of transistors, CMOS inverters, ring oscillators, and differential amplifiers, suggest a valuable route to high-performance stretchable electronics.

Abstract A major limitation of MnO 2 in aqueous Zn/MnO 2 ion battery applications is the poor utilization of its electrochemical active surface area. Herein, it is shown that by generating oxygen vacancies ( V O ) in the MnO 2 lattice, Gibbs free energy of Zn 2+ adsorption in the vicinity of V O can be reduced to thermoneutral value (≈0.05 eV). This suggests that Zn 2+ adsorption/desorption process on oxygen‐deficient MnO 2 is more reversible as compared to pristine MnO 2 . In addition, because of the fact that fewer electrons are needed for ZnO bonding in oxygen‐deficient MnO 2 , more valence electrons can be contributed into the delocalized electron cloud of the material, which aids in enhancing the attainable capacity. As a result, the stable Zn/oxygen‐deficient MnO 2 battery is able to deliver one of the highest capacities of 345 mAh g −1 reported for a birnessite MnO 2 system. This excellent electrochemical performance suggests that generating oxygen vacancies in MnO 2 may aid in the future development of advanced cathodes for aqueous Zn ion batteries.