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Real-time materials evolution visualized withinintact cycling alkaline batteries
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Multiresolution quantum chemistry in multiwavelet bases: excited states from time-dependent Hartree–Fock and density functional theory via linear response
Using the fully numerical method for time-dependent Hartree–Fock and density functional theory (TD-HF/DFT) with the Tamm–Dancoff (TD) approximation we use a multiresolution analysis (MRA) approach to present our findings. From a reformulation with effective use of the density matrix operator, we obtain a general form of the HF/DFT linear response equation in the first quantization formalism. It can be readily rewritten as an integral equation with the bound-state Helmholtz (BSH) kernel for the Green's function. The MRA implementation of the resultant equation permits excited state calculations without virtual orbitals. Moreover, the integral equation is efficiently and adaptively solved using a numerical multiresolution solver with multiwavelet bases. Our implementation of the TD-HF/DFT methods is applied for calculating the excitation energies of H 2 , Be, N 2 , H 2 O, and C 2 H 4 molecules. The numerical errors of the calculated excitation energies converge in proportion to the residuals of the equation in the molecular orbitals and response functions. The energies of the excited states at a variety of length scales ranging from short-range valence excitations to long-range Rydberg-type ones are consistently accurate. It is shown that the multiresolution calculations yield the correct exponential asymptotic tails for the response functions, whereas those computed with Gaussian basis functions are too diffuse or decay too rapidly. Finally, we introduce a simple asymptotic correction to the local spin-density approximation (LSDA) so that in the TDDFT calculations, the excited states are correctly bound.
Real-time monitoring of calcification process by Sporosarcina pasteurii biofilm
Sporosarcina pasteurii is known to produce calcite or biocement in the presence of urea and Ca 2+ . Herein, we report the use of novel ultramicrosensors such as pH, Ca 2+ , and redox sensors, along with a scanning electrochemical microscope (SECM), to monitor a real-time, bacteria-mediated urea hydrolysis process and subsequent changes in morphology due to CaCO 3 precipitation. We report that the surface pH of a live biofilm changed rapidly from 7.4 to 9.2 within 2 min, whereas similar fast depletion (10 min) of Ca 2+ was observed from 85 mM to 10 mM in the presence of a high urea (10 g L -1 ) brine solution at 23 °C. Both the pH and the Ca 2+ concentration profiles were extended up to 600 μm from the biofilm surface, whereas the bulk chemical composition of the brine solution remained constant over the entire 4 h of SECM experiments. In addition, we observed a change in biofilm surface morphology and an increase in overall biofilm height of 50 μm after 4 h of precipitation. Electron microscopy confirmed the changes in surface morphology and formation of CaCO 3 crystals. Development of the Ca 2+ profile took 10 min, whereas that of the pH profile took 2 min. This finding indicates that the initial urea hydrolysis process is fast and limited by urease or number of bacteria, whereas later CaCO 3 formation and growth of crystals is a slow chemical process. The ultramicrosensors and approaches employed here are capable of accurately characterizing bioremediation on temporal and spatial scales pertinent to the microbial communities and the processes they mediate.
Induction time of a polymorphic transformation
When a solution is supersaturated with respect to multiple polymorphs, the polymorph with the lowest nucleation barrier will form first. If this is a metastable polymorph, it will persist until the induction of nuclei of a lower free-energy phase, marking the onset of a polymorphic transformation. Induction of a more stable polymorph can occur under two conditions: a.) during steady-state nucleation, or b.) after complete crystal growth of the metastable phase. Using the theory of competing stochastic processes, we derive the rare probability of forming a higher-barrier, more-stable polymorph during steady-state nucleation, and use this to explain variations in crystallization products between repeat experiments, which may underlie the phenomenon of "Disappearing Polymorphs". We also derive the induction time of a stable phase from a solution equilibrated with a metastable phase, and show that once the stable phase nucleates, bulk metastable crystals will spontaneously ripen onto nanoscale nuclei or seeds of a more stable phase, thermodynamically driving dissolution-reprecipitation processes. Existing strategies to prolong or shorten the lifetimes of transient metastable phases are reviewed and interpreted within the context of polymorphic induction. Finally, the analyses in this work are conducted from classical nucleation and crystal growth theories, suggesting that paradigms shifts to 'non-classical' nucleation theories may not be necessary to rationalize multistage crystallization.
Time-dependence of the alpha to epsilon phase transformation in iron
Here, iron was ramp-compressed over timescales of 3 ≤ t(ns) ≤ 300 to study the time-dependence of the α→ε (bcc→hcp) phase transformation. Onset stresses (σ α→ε ) for the transformation ~14.8-38.4 GPa were determined through laser and magnetic ramp-compression techniques where the transition strain-rate was varied between 10 6 ≤ $\dot{μ}$ α→ε (s ₋1 ) ≤ 5×10 8 . We find σ α→ε = 10.8 + 0.55 ln($\dot{μ}$ α→ε ) for $\dot{μ}$ α→ε < 10 6 /s and σ α→ε = 1.15($\dot{μ}$ α→ε ) 0.18 for $\dot{μ}$ α→ε > 10 6 /s. This $\dot{μ}$ response is quite similar to recent results on incipient plasticity in Fe suggesting that under high rate ramp compression the α→ε phase transition and plastic deformation occur through similar mechanisms, e.g., the rate limiting step for $\dot{μ}$ > 10 6 /s is due to phonon scattering from defects moving to relieve strain. We show that over-pressurization of equilibrium phase boundaries is a common feature exhibited under high strain-rate compression of many materials encompassing many orders of magnitude of strain-rate.
Testing a Cherenkov neutron time-of-flight detector on OMEGA
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Time-Resolved Ultrafast Transient Polarization Spectroscopy to Investigate Nonlinear Processes and Dynamics in Electronically Excited Molecules on the Femtosecond Time Scale
Here, we report a novel experimental technique to investigate ultrafast dynamics in photoexcited molecules by probing the third-order nonlinear optical susceptibility. A non-colinear 3-pulse scheme is developed to probe the ultrafast dynamics of excited electronic states using the optical Kerr effect by time-resolved polarization spectroscopy. Optical heterodyne and optical homodyne detection are demonstrated to measure the third-order nonlinear optical response for the S 1 excited state of liquid nitrobenzene, which is populated by 2-photon absorption of a 780 nm 35 fs excitation pulse.
Neutron time-of-flight detectors (nTOF) used at Sandia’s Z-Machine
Neutron time-of-flight (nTOF) detectors have been used on Sandia National Laboratories’ Z-Machine for inertial confinement fusion and magnetized liner fusion experiments to infer physics parameters including the apparent fuel-ion temperature, neutron yield, the magnetic-radius product (BR), and the liner rho-r. Single-paddle, dual-paddle, and co-axial scintillation nTOF detectors are used in axial lines-of-sight (LOS) and LOS that are 12° from the midplane. Detector fabrication, characterization, and calibration are discussed.
Model polymer etching and surface modification by a time modulated RF plasma jet: role of atomic oxygen and water vapor
The surface interaction of a well-characterized time modulated radio frequency (RF) plasma jet with polystyrene, poly(methyl methacrylate) and poly(vinyl alcohol) as model polymers is investigated. The RF plasma jet shows fast polymer etching but mild chemical modification with a characteristic carbonate ester and NO formation on the etched surface. By varying the plasma treatment conditions including feed gas composition, environment gaseous composition, and treatment distance, we find that short lived species, especially atomic O for Ar/1% O 2 and 1% air plasma and OH for Ar/1% H 2 O plasma, play an essential role for polymer etching. For O 2 containing plasma, we find that atomic O initiates polymer etching and the etching depth mirrors the measured decay of O atoms in the gas phase as the nozzlesurface distance increases. Here, the etching reaction probability of an O atom ranging from 10 –4 to 10 –3 is consistent with low pressure plasma research. We also find that adding O 2 and H 2 O simultaneously into Ar feed gas quenches polymer etching compared to adding them separately which suggests the reduction of O and OH density in Ar/O 2 /H 2 O plasma.
Search for long-lived stopped R-hadrons decaying out of time with pp collisions using the ATLAS detector
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Flow Intermittency, Dispersion, and Correlated Continuous Time Random Walks in Porous Media
We study the intermittency of fluid velocities in porous media and its relation to anomalous dispersion. Lagrangian velocities measured at equidistant points along streamlines are shown to form a spatial Markov process. As a consequence of this remarkable property, the dispersion of fluid particles can be described by a continuous time random walk with correlated temporal increments. This new dynamical picture of intermittency provides a direct link between the microscale flow, its intermittent properties, and non-Fickian dispersion.
Cold Active Motion: How Time-Independent Disorder Affects the Motion of Self-Propelled Agents
Not Available
Direct observations of shock-induced melting in a porous solid using time-resolved x-ray diffraction
Here in this work we provide direct evidence of shock-induced melting and associated kinetics in a porous solid (aluminum powder) using time-resolved x-ray diffraction. Unambiguous evidence of melting in 50% porous aluminum (Al) powder samples, shocked to peak pressures between ~13 - 19 GPa, was provided by the broadening of the Debye-Scherrer ring corresponding to the (111) peak. Shocked Al powder did not melt completely in any of our experiments within the durations of measurement. Incomplete (partial) melting of the powder, even after several hundreds of nanoseconds of shock loading, provides insights into thermal transport with Al powder particles under high-pressure dynamic loading. Such insights are quite valuable for developing well-constrained melting models and thermodynamic equations of state for porous Al and other porous solids relevant to planetary and materials science.
Effect of Diode Field on Time-Resolved Photoluminescence of CdTe-Based Solar Cells
Not provided.