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Porous carbons are the active materials of choice for supercapacitor applications because of their power capability, long-term cycle stability, and wide operating temperatures. However, the development of carbon active materials with improved physicochemical and electrochemical properties is generally carried out via time-consuming and cost-ineffective experimental processes. In this regard, machine-learning technology provides a data-driven approach to examine previously reported research works to find the critical features for developing ideal carbon materials for supercapacitors. Here, we report the design of a machine-learning-derived activation strategy that uses sodium amide and cross-linked polymer precursors to synthesize highly porous carbons (i.e., with specific surface areas > 4000 m2/g). Tuning the pore size and oxygen content of the carbonaceous materials, we report a highly porous carbon-base electrode with 0.7 mg/cm2 of electrode mass loading that exhibits a high specific capacitance of 610 F/g in 1 M H2SO4. This result approaches the specific capacitance of a porous carbon electrode predicted by the machine learning approach. We also investigate the charge storage mechanism and electrolyte transport properties via step potential electrochemical spectroscopy and quasielastic neutron scattering measurements. Machine-learning technology provides a data-driven approach to find the critical features for ideal carbon-based supercapacitors. Here, the authors report machine-Learning assisted discovery of oxygen rich highly porous carbons that exhibits a high specific capacitance. [ABSTRACT FROM AUTHOR]

We have used quasielastic and inelastic neutron scattering to investigate the structure, dynamics, and phase transitions of water interacting with superhydrophilic CuO surfaces that not only possess a strong affinity for water but also a "grass-like" topography that is rough on both micro- and nanoscales. Here, we report quasielastic neutron scattering (QENS) measurements on two samples differing in water content at five temperatures below 280 K. The QENS spectra show water undergoing two different types of diffusive motion near the CuO surfaces: a "slow" translational diffusion occurring on a nanosecond time scale and a faster rotational motion. Further from the surfaces, there is "fast" translational diffusion comparable in rate to that of bulk supercooled water and the rotational motion occurring in the interfacial water. Analysis of the QENS spectra supports wetting of water to the CuO blades as seen in electron microscopy images. In addition, we observe an anomalous temperature dependence of the QENS spectra on cooling from 270 to 230 K with features consistent with a liquid–liquid phase transition. We suggest that the solvent-like properties of the coexisting bulk-like water in our CuO samples are a significant factor in determining the temperature dependence of the interfacial water's dynamics. Our results are compared with those obtained from two well-studied substrate classes: (1) silicas that contain ordered cylindrical nanopores but have weaker hydrophilicity and (2) nanoparticles of other transition-metal oxides, such as TiO2, which share the strong hydrophilicity of our samples but lack their porosity. [ABSTRACT FROM AUTHOR]

The severity of the cancer statistics around the globe and the complexity involving the behavior of cancer cells inevitably calls for contributions from multidisciplinary areas of research. As such, materials science became a powerful asset to support biological research in comprehending the macro and microscopic behavior of cancer cells and untangling factors that may contribute to their progression or remission. The contributions of cellular water dynamics in this process have always been debated and, in recent years, experimental works performed with Quasielastic neutron scattering (QENS) brought new perspectives to these discussions. In this review, we address these works and highlight the value of QENS in comprehending the role played by water molecules in tumor cells and their response to external agents, particularly chemotherapy drugs. In addition, this paper provides an overview of QENS intended for scientists with different backgrounds and comments on the possibilities to be explored with the next-generation spectrometers under construction. [ABSTRACT FROM AUTHOR]

A comprehensive study on the prototype solid solution phase carbonitride MXene Ti3CN is conducted using nuclear magnetic resonance, electron spin resonance, total and quasi‐elastic neutron scattering, combined with density functional theory‐based electronic structure and molecular dynamic calculations. The combination of experiment and theory lead toward rational atomic structural models of Ti3CN. The remnant Al ions from the etching process significantly tune the interlayer spacing, distinct from the more typical MXene, Ti3C2, prepared similarly. Neutron scattering indicates the surface terminations of Ti3CN display high oxygen and fluorine concentrations and rather low hydroxyl and hydrogen concentrations. Calculations show that the structure including both the residual Al ions and mixed surface terminations give the best agreement with the measurements. The water molecules in Ti3CN are highly immobile, in strong contrast to those in Ti3C2. The analysis of the electronic structure suggests that the nitride MXene displays higher conductivity than the carbides. The absence of hydroxyl groups in terminations, the solid‐solution in the anion sites, the remnants within layers, and immobile water altogether make the carbonitrides a unique series in the MXene family, implying a further exploration of their exotic properties and applications in energy storage. [ABSTRACT FROM AUTHOR]

We propose a modification of the neutron wide-angle velocity selector (WAVES) device that enables inelastic (in particular, quasielastic) scattering measurements not relying on the neutron time-of-flight. The proposed device is highly suitable for a steady-state neutron source, somewhat similar to a triple-axis spectrometer, but with simultaneous selection of the incident and final neutron energy over a broad range of scattering momentum transfer. Both the incident and final neutron velocities are defined by the WAVES geometry and rotation frequency. The variable energy transfer is achieved through the natural variation of the velocity of the transmitted neutrons as a function of the scattering angle component out of the equatorial plane. [ABSTRACT FROM AUTHOR]

The high-temperature motion of hydrogen in near stoichiometric yttrium dihydride (YH x , x = 1.62 and 1.87 at.%) was investigated using incoherent quasi-elastic neutron scattering and Density Functional Theory (DFT) calculations as a function of hydrogen stoichiometry. Translational motion (diffusivity) of hydrogen in yttrium dihydride was only observed in a temperature range of 1073–1173 K under vacuum environment. The hydrogen motion was found to be limited to the tetrahedral sublattice, and diffusivity of hydrogen was observed to increase with decreasing hydrogen stoichiometry. The same behavior was also supported with DFT calculations. The DFT results also indicated that certain migration paths with smaller energy barriers favored H jump resulting in higher diffusivities. [ABSTRACT FROM AUTHOR]

Abstract The diffusion dynamics of a series of lithium sulfate substituted phosphate glass materials xLi 2 SO 4 ⋅(1 − x)LiPO 3 has been probed by quasielastic neutron scattering. Amorphous Li ion conductors are attractive as electrolyte materials for all-solid state batteries because they are highly isotropic and chemically stable. Local disorder is expected to reduce barriers to ion migration – leading to improved ionic conductivity relative to their crystalline counterpart – while minimizing unwanted electron transport. We report Li self-diffusion in these materials on a length scale comparable to the interatomic spacings, obtaining values D ≃ 55 ± 4 × 10−8 cm2/s at 450 K. Elastic neutron scattering measurements show an alteration of the phosphate chain backbone of the glass material. Highlights • Amorphous Li electrolyte materials xLi 2 SO 4 (1-x)LiPO 3 are probed via quasielastic neutron scattering • Li ion diffusion is found to isotropic on length (few Å) and time scales (ns) probed by neutron backscattering spectroscopy • The diffusion constant for compositions x=0.3 & 0.4 is found to be 55x10−8 cm/s, diffusion for x=0 was below detection limit. [ABSTRACT FROM AUTHOR]

This work addresses the detailed molecular dynamic behavior of miscible blends of Poly(3-hexylthiophene) (P3HT) and [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) and their pure counterparts by quasi-elastic neutron scattering measurements (QENS). The study provides the measure of relaxation processes on pico-to-nanosecond time scales. A single relaxation process was observed in pure P3HT and PCBM while two relaxation processes, one fast and one slow, were observed in the blends. The fast process was attributed to the dynamics of P3HT while the slow process was correlated to the dynamics of PCBM. The results show that the relaxation process is a balance between two opposing effects: increased mobility due to thermal activation of P3HT molecules and decrease mobility due to the presence of PCBM which is correlated to the percent crystallinity of P3HT and local packing density of PCBM in the amorphous phase. The threshold for the domination of the thermally activated relaxation is between 5 and 9 vol.% of PCBM loading. Two distinct spatial dependences of the relaxation processes, in which the crossover length scale depends neither on temperature nor composition, were observed for all the samples. They were attributed to the collective motions of the hexyl side chains and the rotational motions of the C–C single bonds of the side chains. These results provide an understanding of the effects of PCBM loading and temperature on the dynamics of the polymer-fullerene blends which provides a tool to optimize the efficiency of charge carrier and exciton transport within the organic photovoltaic (OPV) active layer to improve the high performance of organic solar cells. [ABSTRACT FROM AUTHOR]

Room temperature ionic liquids (RTILs) have shown great potential in a wide range of applications, especially as novel electrolytes for energy generation. Understanding microscopic dynamics under variable environmental conditions provides critical knowledge of the microscopic interactions in RTILs, which are closely linked to their functionality. Here, we investigate a response of a RTIL, EmimTFSI, to application of a high pressure, up to 1.0 GPa, using quasi-elastic neutron scattering, Raman and X-ray scattering. The ionic liquid transitions from a liquid to a solid state at above ~0.5 GPa and returns to its liquid state following full decompression. However, following such pressure application, the resulting liquid no longer possesses either cations, or anions, as individual entities, as evident from quasi-elastic scattering and Raman scattering results, respectively. We suggest that a possible cause for this behavior could be dimerization of ions, which needs to be considered when designing RTILs for moderate high-pressure applications. [ABSTRACT FROM AUTHOR]