The paradigm of molecular discovery in the chemical and pharmaceutical industry has followed a repetitive succession of screening and synthesis, involving the analysis of individual molecules that were both natural and produced. This ability to generate and screen libraries of compounds has found an echo in solid-state physics with the demand to explore and produce new materials for testing. In response to this demand, a golden age of materials discovery is being developed, with progress on important areas of both basic science and device applications. The confluence of theoretical and simulation methods, together with the availability of computation resources, has established the “materials genome” approach that is used by a growing number of research groups around the world with the goal of innovating on materials through systematic discovery. In this Prospective, an overview of this group of methodologies in tackling the ever-increasing complexity of computational materials science simulations is provided. Computational simulation is highlighted as a major component of rational design and synthesis of new materials with targeted properties, describing progress on databases and large data treatment. Tools for new materials discovery, including progress on the deployment of new data repositories, the implementation of high-throughput simulation approaches, and the development of artificial intelligence algorithms, are discussed.

The authors propose an alternative route to circumvent the limitation of neutron flux using the recent deep learning super-resolution technique. The feasibility of accelerating data collection has been demonstrated by using small-angle neutron scattering (SANS) data collected from the EQ-SANS instrument at Spallation Neutron Source (SNS). Data collection time can be reduced by increasing the size of binning of the detector pixels at the sacrifice of resolution. High-resolution scattering data is then reconstructed by using a deep learning-based super-resolution method. This will allow users to make critical decisions at a much earlier stage of data collection, which can accelerate the overall experimental workflow.

In many materials development projects, scientists and research heads make decisions to guide the project direction. For example, scientists may decide which processing steps to use, what elements to include in their material selection, or from what suppliers to source their materials. Research heads may decide whether to invest development effort in reducing the environmental impact or production cost of a material. When making these decisions, it would be helpful to know how those decisions affect the achievable performance of the materials under consideration. Often, these decisions are complicated by trade-offs in performance between competing properties. This paper presents an approach for visualizing and evaluating design spaces, where a design space is defined as the set of possible materials under consideration given specified constraints. This design space visualization approach is applied to two case studies with environmental impact motivations: one in biodegradability for solvents, and the other in sustainable materials sourcing for Li-ion batteries. The results demonstrate how this visualization approach can enable data-driven, quantitative decisions for project direction.

To avoid degradation of silicon anodes in lithium-ion batteries (LIBs), the authors report a new two-dimensional multi-layered Si-intercalated rGO (rGO/Si) anode prepared by direct growth of Si into a porous multi-layered reduced graphene oxide (rGO) film. Direct Si deposition onto the porous rGO film allows the Si layers to be intercalated into the film via in situ replacement of the oxygen groups of the multi-layered graphene oxide (GO) with Si through thermal reduction of the GO film. The porous rGO acts as a cushion against the expansion of the Si layer during lithiation, preventing the Si from being pulverized and producing highly stable LIBs.

From being an unfavorable consequence to finding itself as the intended imaginary part of a non-Hermitian system, loss has truly emerged as more of a friend than a foe in the context of acoustic metasurfaces. With the promising features of sub-wavelength geometries and the rapid advances in manufacturing techniques that can enable their realization, loss becomes a central topic of discussion. Further, the capability of introducing and tailoring loss allows it to serve as a new degree of freedom in passive wavefront shaping devices. In this review, the authors look back at the recent progress in the field of lossy acoustic metasurfaces. The background behind loss in deep sub-wavelength geometries and the instinctive responses to treat them and exploit them are overviewed, followed by more recent works that embrace and tailor their behavior for unconventional applications. The forthcoming years for acoustic metasurfaces thus hold several promising avenues for exploration, with loss as the protagonist.

The authors design six alumina hybrid structures consisting of stretching-dominated plates and different space-filling lattices comprised of hollow tubes and perform finite element simulations to study mechanical and failure behaviors of such hybrid structures. The authors investigate the effects of three geometrical parameters on the stiffness and failure of these hybrid structures and further compare their advantages and disadvantages. The authors find that the failure modes of these hybrid structures can be tuned by altering cell unit type and geometrical parameters. Among these hybrid structures, the ones with effective support from the lattice unit cells in the stretching direction exhibit better specific stiffness and strength. By varying the lattice and plate thickness, the authors find that the relations between stiffness/failure strength and density follow a power law. When intrinsic material failure occurs, the power law exponent is 1; when buckling failure arises, the power law exponent is 3. However, by varying tube thickness, their relations follow unusual power relations with the exponent changing from nearly 0 to nearly infinity. In addition, the hybrid structures also exhibit defect insensitivity. This study shows that such hybrid structures are able to greatly expand the design space of architectured cellular materials for engineering applications.

Inflammation is facilitated largely by macrophages and other white blood cells, which recognize and respond to evolutionarily conserved damage-associated molecular patterns that are released upon tissue injury and cell stress. Damage-associated molecular patterns are known to bind Toll-like receptors (TLRs) and initiate inflammatory responses through MyD88-dependent NF-κB signaling. Biomaterial implantation activates the innate immune system, resulting in a chronic inflammatory response known as a foreign body reaction (FBR). In this review, the authors discuss the current understanding of damage-initiated TLR signaling in the FBR and the significance of this response in the success of implanted devices.

The development of flexible, stretchable, conformal electronics, and smart textiles for wearables and other applications by now lacks a guidance toward environmentally benign product concepts. This article facilitates understanding of environmental implications of material choices and design decisions to help material scientists and product developers alike to consider sustainability implications of their research, innovation, and development. The more such electronics enter the market, the more these composite products will emerge as an ecological problem, unless appropriate measures are taken at the early research stage.

Three-dimensional cultures have exciting potential to mimic aspects of healthy and diseased brain tissue to examine the role of physiological conditions on neural biomarkers, as well as disease onset and progression. Hypoxia is associated with oxidative stress, mitochondrial damage, and inflammation, key processes potentially involved in Alzheimer's and multiple sclerosis. We describe the use of an enzymatically-crosslinkable gelatin hydrogel system within a microfluidic device to explore the effects of hypoxia-induced oxidative stress on rat neuroglia, human astrocyte reactivity, and myelin production. This versatile platform offers new possibilities for drug discovery and modeling disease progression.

To investigate the manipulation of electromagnetic properties of two-dimensional materials, this effort characterizes charge transfer behavior of colloidal COF-5 (covalent organic framework) in the presence of various metal ions. A series of metal chloride compounds was introduced to COF-5 in solution and solid film phases and the interaction of the material with electromagnetic radiation was monitored across the visible region using electronic absorption spectroscopy. Notable changes were observed, quantified, and discussed for copper (II) chloride (CuCl2), chromium (III) chloride (CrCl3), and iron (III) chloride (FeCl3) with COF-5. Ligand-to-metal and metal-to-ligand charge transfer are explored as a possible mechanism for the observed electronic behaviors.

Molecular semiconductors synergize a variety of uniquely advantageous properties such as excellent absorption and emission properties, soft and deformable mechanical properties, and mixed ionic and electrical conduction. Over the past two decades, this outstanding set of features has put molecular semiconductors in the spotlight for a variety of optoelectronics and sensing applications. When it comes to mass-market adaptation, however, a challenge in these soft and van der Waals-bonded materials remains their electrical as well as environmental stability and degradation. This Prospective will summarize some of our current understanding of why organic semiconductors degrade with a strong emphasis put on the quintessential role played by water in this process. Furthermore, it will be revisited by which mechanisms water-related stability shortcomings might be addressed in the future and how these lessons can be translated to relevant hybrid systems such as perovskites and carbon nanotubes. Throughout this discussion, some parallels and key differences between organic and hybrid materials will be highlighted, and it will be elaborated on how this affects the associated device stability.

Planet–satellite-type supracolloidal clusters represent a comparably young class of nanomaterials, which are unique with regard to structural order. In this prospective article, different approaches for their synthesis are discussed and compared. These synthetic methods enable the engineering of supracolloidal structural and adaptive properties, which in turn enables different emerging applications, such as in sensing and catalysis. These possibilities are explored on the basis of selected recent examples. A perspective about possible future developments is given at the end of this article.

Quantitative Fe content determination of powders by Mössbauer spectroscopy is described. In this method, powder samples and internal standard are combined homogeneously in a plastic film ensuring a thin absorber. This method was verified by quantifying the Fe content of a series of samples and independently confirming by inductively coupled plasma optical emission spectroscopic analysis. Additionally, for the first time, Fe contamination in ball-milled Si as a function of milling time was quantified. It was found that Fe contamination increased with time but surprisingly became steady state at 1.12 ± 0.04 at.% Fe after grain size reduction.

When the Cassie–Baxter and Wenzel states coexist for a liquid droplet on a micropatterned surface, the Cassie-to-Wenzel transition takes place if the energy barrier is overcome. Although multiple metastable states coexist due to the micropattern, this paper presents a simple Cassie-to-Wenzel transition of a 2 µL water droplet on a particular micropillared surface: When the droplet is gently deposited above the surface, it equalizes to the Cassie state at zero gravity; however, it transitions to the Wenzel state at the terrestrial gravity, in which the gravitational potential energy overcomes the energy barrier between the Cassie and Wenzel states.

A hybrid graphene–gold nanomesh, realized through Au deposition on a patterned graphene nanomesh with a focused ion beam, is introduced and illustrated for enhanced light absorption in the visible spectrum. Numerical studies reveal that the hybrid nanomesh with dual resonances in the visible spectrum exhibit ~50% light absorption and enhancement factor as high as ~1 × 108. The simulations also show that the enhanced optical absorption is associated with the excitation of surface plasmons. This is confirmed through the localization of electric fields at the resonant wavelengths. Such a hybrid graphene–gold nanomesh exhibiting enhanced light-matter interactions paves the way toward plasmonics, surface-enhanced Raman scattering applications, etc.

This research utilizes anatase TiO2 incorporated with lithium salt via a simple wet physical method to surface-modified the commercial graphite to form the lithium titanate/graphite composite coated with an amorphous carbon layer on its surface (the double core–shell structure) to enhance its surface conductivity. This double core–shell structure provides a stable specific capacity about 280 mAh/g under the high current density, 2.25 A/g with 15% capacity retention decay. Its intercalation potential is below 1 V that is much lower than that of 1.55 V, the intercalation potential of spinel Li4Ti5O12, to make higher power and energy density for a full cell.

This work focuses on the functionalization of agave xylan-type hemicellulose functionalized with trimethoxysilylpropylmethacrylate and crosslinked with N-vinylcaprolactam to obtain a thermoresponsive material for potential applications in drug delivery. The hydrogels showed an interconnected and porous architecture with a lower critical solution temperature (LCST) close to poly(N-vinylcaprolactam)’s (PNVCL) LCST. These materials showed a good capacity to load ciprofloxacin (in the range 9.5 × 10−3–8.4 × 10−3 mg/mL), above the minimum inhibitory concentration (MIC ≤ 0.004 × 10−3–0.5 × 10−3 mg/mL) for gram-positive and gram-negative bacteria. The hybrid hydrogel inhibited the growth of Escherichia coli, Staphylococcus aureus, and Pseudomonas aeruginosa.

To address critical energy issues in civic structures, we have developed a novel concept of optical thermal insulation (OTI) without relying on a conventional thermal intervention medium, such as air or argon, as often used in conventional window systems. We have synthesized the photothermal (PT) materials, such as the Fe3O4 and Fe3O4@Cu2−xS nanoparticles, that exhibit strong UV and near-infrared (NIR) absorptions but with good visible transparency. Upon coating the inner surface of the window glass with a PT film, under solar irradiation, the inner surface temperature rises due to the PT effect. Subsequently, the temperature difference, ΔT, is reduced between the single pane and room interior. This leads to lower the thermal loss through a window, reflected by the U-factor, resulting in considerable energy saving without double- or triple-glazing. Comparing with the Fe3O4 coatings, Fe3O4@Cu2−xS is spectrally characterized with a much stronger NIR absorbance, contributing to an increased PT efficiency under simulated solar irradiation (0.1 W/cm2). PT experiments are carried out via both white light and monochromic NIR irradiations (785 nm). The parameters associated with the thermal performance of the PT films are calculated, including PT conversion efficiency, specific absorption rate (SAR), and U-factor. Based on the concept of OTI, we have reached an optimum U-factor of 1.46 W/m2 K for a single pane, which is satisfactory to the DOE requirement (<1.7 W/m2 K).

The authors report effects of placing a very thin metallic interlayer, such as W and Ni, in between the Cu film and the Si substrate on cyclic thermal stress-induced interfacial sliding and hillock growth in Cu. Cu–Si samples with no interlayer were the most prone to both interfacial sliding and hillock growth, whereas samples with the Ni interlayer were the most resistant against these deleterious phenomena. While the rate of interfacial sliding decreased with each consecutive thermal cycle, hillocks continued to grow undeterred. The obtained experimental results are discussed, considering the compressive stress field generated in the Cu film.

Nanoporous Au shows the antimicrobial activity without the release of ROS. The cell wall is hyperpolarized by npAu. Hence, the hyperpolarized cell wall may affect ATP synthase, leading to the bacterial death. In the present work, the effects of the hyperpolarized cell wall on the structure and functions of Asp61 in ATP synthase are investigated by molecular dynamics simulations and first-principles calculations. The simulations suggest that the Asp61 is more negatively hyperpolarized, which is due to the strengthened O–H bond in Asp61, in interacting with the hyperpolarized cell wall, which results in the disturbance of proton transport in ATP synthase.