Reducing Time to Discovery: Materials and Molecular Modeling, Imaging, Informatics, and Integration.

Multiscale and multimodal imaging of material structures and properties provides solid ground on which materials theory and design can flourish. Recently, KAIST announced 10 flagship research fields, which include KAIST Materials Revolution: Materials and Molecular Modeling, Imaging, Informatics and Integration (M3I3). The M3I3 initiative aims to reduce the time for the discovery, design and development of materials based on elucidating multiscale processing-structure-property relationship and materials hierarchy, which are to be quantified and understood through a combination of machine learning and scientific insights. In this review, we begin by introducing recent progress on related initiatives around the globe, such as the Materials Genome Initiative (U.S.), Materials Informatics (U.S.), the Materials Project (U.S.), the Open Quantum Materials Database (U.S.), Materials Research by Information Integration Initiative (Japan), Novel Materials Discovery (E.U.), the NOMAD repository (E.U.), Materials Scientific Data Sharing Network (China), Vom Materials Zur Innovation (Germany), and Creative Materials Discovery (Korea), and discuss the role of multiscale materials and molecular imaging combined with machine learning in realizing the vision of M3I3. Specifically, microscopies using photons, electrons, and physical probes will be revisited with a focus on the multiscale structural hierarchy, as well as structure-property relationships. Additionally, data mining from the literature combined with machine learning will be shown to be more efficient in finding the future direction of materials structures with improved properties than the classical approach. Examples of materials for applications in energy and information will be reviewed and discussed. A case study on the development of a Ni-Co-Mn cathode materials illustrates M3I3's approach to creating libraries of multiscale structure-property-processing relationships. We end with a future outlook toward recent developments in the field of M3I3.

Nanoscale effects of beverages on enamel surface of human teeth: An atomic force microscopy study.

Dental erosion has become a prevalence disease and attracted increasing attention worldwide. In this research, we quantitatively evaluate the mechanical and morphological changes in the very early stages of softening and weakening of human enamel surfaces induced by soft drinks using atomic force microscopy (AFM). With an increase of the immersion time in soft drinks, we found a significant increase of surface roughness (Rq) of the enamel surface. The prismatic structure of enamel was clearly observed after a 1-h immersion in Coca-Cola®, which shows its strong erosion effect. According to the elastic modulus mapping images obtained by AFM, a considerable decrease of elastic modulus (E) of enamel surface has been found as the enamel surface structures are etched away by soft drinks. A high surface roughness of enamel will result in a high chance of cavities due to easier bacterial adhesion on rougher surface, while a drastic deterioration of the mechanical properties of the enamel will weaken its protection property. Our findings show the serious influence of acidic drinks on enamel surface at the very beginning stage of etching process, which is quite meaningful for people to prevent dental erosion and keep dental health.

Flexible 3D Electrodes of Free-Standing TiN Nanotube Arrays Grown by Atomic Layer Deposition with a Ti Interlayer as an Adhesion Promoter.

Nanostructured electrodes and their flexible integrated systems have great potential for many applications, including electrochemical energy storage, electrocatalysis and solid-state memory devices, given their ability to improve faradaic reaction sites by large surface area. Although many processing techniques have been employed to fabricate nanostructured electrodes onto flexible substrates, these present limitations in terms of achieving flexible electrodes with high mechanical stability. In this study, the adhesion, mechanical properties and flexibility of TiN nanotube arrays on a Pt substrate were improved using a Ti interlayer. Highly ordered and well-aligned TiN nanotube arrays were fabricated on a Pt substrate using a template-assisted method with an anodic aluminum oxide (AAO) template and atomic layer deposition (ALD) system. We show that with the use of a Ti interlayer between the TiN nanotube arrays and Pt substrate, the TiN nanotube arrays could perfectly attach to the Pt substrate without delamination and faceted phenomena. Furthermore, the I-V curve measurements confirmed that the electric contact between the TiN nanotube arrays and substrate for use as an electrode was excellent, and its flexibility was also good for use in flexible electronic devices. Future efforts will be directed toward the fabrication of embedded electrodes in flexible plastic substrates by employing the concepts demonstrated in this study.

Tunable in-plane thermal conductivity of a single PEDOT:PSS nanotube.

Understanding the mechanism of thermal energy transport in a single nanotube (NT) is essential for successfully engineering nanostructured conducting polymers to apply to thermoelectrics or flexible electronic devices. We report the characterization of the in-plane thermal energy transport in a single poly(3,4-ethylenedioxythiophene) polystyrene sulfonate (PEDOT:PSS) NT via direct measurement of the in-plane thermal conductivity (κ). We also demonstrate that the in-plane κ of PEDOT:PSS NT can be tuned within the range of 0.19 to 1.92 W·m-1·K-1 merely by changing the solvent used to treat the NTs in the post-fabrication stage. The in-plane thermal energy transport in a pristine NT, with its low in-plane κ, is primarily due to phonons; in a sulfuric acid-treated NT however, significant electronic contributions lead to a high in-plane κ. The present study will contribute to understanding the mechanism of thermal energy transport in highly disordered structures, such as conducting polymers, and to designing highly efficient polymer-based devices in which in-plane κ plays a pivotal role in determining the energy conversion efficiency.

Effects of membrane thickness on the performance of ionic polymer-metal composite actuators.

In this study, we report the effects of Nafion thickness on the performance of ionic polymer-metal composite (IPMC) actuators. We analyzed the actuation properties of the IPMC actuators, such as displacement and tip force, under external voltage, as a function of their thickness. In order to understand the relationship between thickness and actuation properties, we developed a semi-quantitative model of voltage induced ionic diffusion and its contribution to bending of the Nafion cantilever. Furthermore, we investigated the mechanical properties of the Nafion membranes at sub-micro scale as well as bulk scale, using atomic force microscopy (AFM) and tensile test. The results of the two methods indicated opposite trends of elastic modulus and crystallinity as a function of thickness. We hypothesized that the hot-pressed Nafion was composed of three layers with different crystallinity. Our results suggest that for a high performance IPMC actuator, we need better control of the annealing temperature gradient.

Effects of NH4F and distilled water on structure of pores in TiO2 nanotube arrays.

In this study, we report the influences of distilled water and ammonium fluoride (NH4F) on morphology of pores in honeycomb-like titanium dioxide (TiO2) nanotube arrays. We observed the structure and arrangement of pores in the TiO2 nanotube arrays based on scanning electron microscopy images and analyzed the spatial distribution of the pores using fast Fourier transform and Voronoi diagram. We studied the individual pore properties including pore diameter, wall thickness, and interpore distance and found that locally connected ordering defects decreased with increasing distilled water concentration. Furthermore, we found that the optimum conditions of well-ordered hexagonal pore arrangement were 2 and 10 vol% distilled water with 0.2 and 0.4 wt% NH4F, respectively. Throughout this study, we provide a better understanding about the roles of distilled water and NH4F in forming well-ordered nanoscale pore structure with less ordering defects in the honeycomb-like TiO2 nanotube arrays.

Synthesis and Application of Ferroelectric Poly(Vinylidene Fluoride-co-Trifluoroethylene) Films using Electrophoretic Deposition.

In this study, we investigated the deposition kinetics of polyvinylidene fluoride copolymerized with trifluoroethylene (P(VDF-TrFE)) particles on stainless steel substrates during the electrophoretic deposition (EPD) process. The effect of applied voltage and deposition time on the structure and ferroelectric property of the P(VDF-TrFE) films was studied in detail. A method of repeated EPD and heat treatment above melting point were employed to fabricate crack-free P(VDF-TrFE) thick films. This method enabled us to fabricate P(VDF-TrFE) films with variable thicknesses. The morphology of the obtained films was investigated by scanning electron microscopy (SEM), and the formation of ß-phase was confirmed by X-ray diffraction (XRD) and Fourier transform infrared (FTIR) spectroscopy. P(VDF-TrFE) films prepared with various thicknesses showed remnant polarization (Pr) of around 4 µC/cm2. To demonstrate the applicability of our processing recipe to complex structures, we fabricated a spring-type energy harvester by depositing P(VDF-TrFE) films on stainless steel springs using EPD process. Our preliminary results show that an electrophoretic deposition can be applied to produce high-quality P(VDF-TrFE) films on planar as well as three-dimensional (3-D) substrates.