Hesselbergtyler0124

The faster relaxation suggests that the lifetime of the local ion-cage structure decreases in the presence of TCM- in the ILs. Linear IR spectroscopic results show that the hydrogen-bonding interaction between TCM- and imidazolium cations in ILs is much weaker. Shorter ion-cage lifetimes together with weaker hydrogen-bonding interactions account for the low shear viscosity of TCM- based ILs compared to commonly used ILs. In addition, this study demonstrates that TCM- can be used as a potential vibrational reporter to study the structure and dynamics of ILs and other molecular systems.Surface enhanced spectroscopy, which enhances the signal intensity of molecules on a surface, facilitates the study of molecular properties, even down to a single-molecule level if a scanning probe is used. To realize the full potential of surface enhanced spectroscopy, a clear theoretical understanding is indispensable. However, quantum chemical calculations for surface enhanced spectroscopy are not simple because of the violation of the widely used dipole approximation. The spatial structure of electric near-field in the close proximity of a surface strongly depends on the geometry of the metal nanostructure as well as on the incident wavelength. Therefore, in principle, a universal model for electric near-field cannot exist. To address this issue, we have developed a generalized light-matter interaction model from first-principles quantum chemical calculations by using the multipolar Hamiltonian, in which the spatial structure of the electric field is fully considered. Here, we incorporate computational electrodynamics for surface enhanced infrared (IR) absorption spectroscopy in the model, where electric near-field around a Ag ellipsoid is obtained and used for IR calculations. Furthermore, we have devised a method to successfully reproduce the peak selectivity observed experimentally.Efficient Boltzmann-sampling using first-principles methods is challenging for extended systems due to the steep scaling of electronic structure methods with the system size. Stochastic approaches provide a gentler system-size dependency at the cost of introducing "noisy" forces, which could limit the efficiency of the sampling. When the forces are deterministic, the first-order Langevin dynamics (FOLD) offers efficient sampling by combining a well-chosen preconditioning matrix S with a time-step-bias-mitigating propagator [G. Mazzola and S. Sorella, Phys. Rev. Lett. 118, 015703 (2017)]. However, when forces are noisy, S is set equal to the force-covariance matrix, a procedure that severely limits the efficiency and the stability of the sampling. Here, we develop a new, general, optimal, and stable sampling approach for FOLD under noisy forces. We apply it for silicon nanocrystals treated with stochastic density functional theory and show efficiency improvements by an order-of-magnitude.We describe a plasma-cathode electron beam source based on a hollow cathode glow discharge and operating in the forevacuum pressure range that produces a steady-state ribbon beam. The electron beam is generated in the pressure range of 10-30 Pa. A multi-aperture electron extraction and beam formation system is used to provide beam stability and enhanced uniformity of beam current density, allowing the use of this kind of device for beam-plasma surface modification over relatively large areas.Magnetic Particle Imaging (MPI) is a promising tomographic method to visualize the distribution of superparamagnetic materials in three-dimensions. For encoding, a strong gradient represented by a field free point (FFP) or a field free line (FFL) is steered rapidly through the field of view (FOV), acquiring the signal successively. Conventional MPI scanners only provide a single FFP or FFL to sample the entire scan volume, which limits the size of the FOV and/or the temporal resolution. The alternative scanner concept of Traveling Wave MPI (TWMPI) uses a dynamic linear gradient array (dLGA) for dynamic FFP generation along the symmetry axis. CPI-203 purchase The TWMPI scanner is capable of creating multiple FFPs simultaneously, and usually care is taken to locate only a single FFP in the desired FOV. In this manuscript, the concept of parallel MPI utilizing multiple FFPs simultaneously is introduced. For that, conceptual simulations are presented followed by reconstruction approaches for visualization of parallel MPI signals. In addition, an initial parallel MPI experiment with simultaneous acquisition of signals from two FFPs inside the FOV of the same scanner using two receive chains is demonstrated. This allows scanning a doubled FOV within the same acquisition time without sacrificing resolution compared to the standard TWMPI scanner.A new type of in-vessel Penning gauge, the Wisconsin In Situ Penning (WISP) gauge, has been developed and successfully operated in the Wendelstein 7-X (W7-X) island divertor baffle and vacuum vessel. The capacity of the quantitative measurements of the neutral reservoir for light impurities, in particular, helium, is important for tokamaks as well as stellarator divertors in order to avoid fuel dilution and radiative energy loss. Penning gauges assisted by spectroscopy are a powerful tool to obtain the total neutral pressure as well as fractional neutral pressures of specific impurities. The WISP gauge is a miniaturized Penning gauge arrangement, which exploits the ambient magnetic field of magnetic confinement fusion experiments to establish the Penning discharge. Then, in situ spectroscopy is conducted to separate the fractional neutral pressures of hydrogen, helium, and possibly also other impurities. The WISP probe head was qualified using the magnetic field of the Magnetized Dusty Plasma Experiment at Au, top and bottom, and one close to the plasma on the midplane in one module. The gauges were in situ calibrated together with the ASDEX pressure gauges [G. Haas and H.-S. Bosch, Vacuum 51, 39 (1998)]. Data were taken during the entire operation phase 1.2b, and measurements were coherent with other neutral gas pressure gauges. For the spectroscopic partial pressure measurements, channels of a spectroscopic detection system based on photo-multipliers, a so-called filterscope [R. J. Colchin et al., Rev. Sci. Instrum. 74, 2068 (2003)], provided by the Oak Ridge National Lab were used.