M\"obius and twisted graphene nanoribbons: stability, geometry and electronic properties

Results of classical force field geometry optimizations for twisted graphene nanoribbons with a number of twists $N_t$ varying from 0 to 7 (the case $N_t$=1 corresponds to a half-twist M\"obius nanoribbon) are presented in this work. Their structural stability was investigated using the Brenner reactive force field. The best classical molecular geometries were used as input for semiempirical calculations, from which the electronic properties (energy levels, HOMO, LUMO orbitals) were computed for each structure. CI wavefunctions were also calculated in the complete active space framework taking into account eigenstates from HOMO-4 to LUMO+4, as well as the oscillator strengths corresponding to the first optical transitions in the UV-VIS range. The lowest energy molecules were found less symmetric than initial configurations, and the HOMO-LUMO energy gaps are larger than the value found for the nanographene used to build them due to electronic localization effects created by the twisting. A high number of twists leads to a sharp increase of the HOMO $\to$ LUMO transition energy. We suggest that some twisted nanoribbons could form crystals stabilized by dipolar interactions

Measurement of the νe CC π+ cross-section using the ND280 tracker and development of optical diffuser calibration systems for Hyper-Kamiokande

Over the last few decades our understanding of the physics that governs neutrino oscillations has evolved rapidly through an experimental program designed to measure the key neutrino oscillation parameters. This thesis provides an overlook into the Tokai to Kamioka (T2K) long baseline accelerator neutrino experiment, and the next generation water Cherenkov detector Hyper-Kamiokande; both designed to make precise measurements of the neutrino oscillation parameters. In the T2K far detector a data excess is seen in the νe charged current π+ sample, a significant channel in electron neutrino appearance studies. An analysis is presented in this thesis to investigate νe charged current π + production using the o↵-axis near detector (ND280) tracker of the T2K experiment. A novel selection has been developed and the systematic uncertainties evaluated to measure a flux averaged cross-section of σ = (2.23 ± 0.39(stat.) ± 0.38(syst.)) × 10-39 cm2 per nucleon. This result provides the first ever cross-section measurement of νe charged current π + production on a carbon target. With kinematic constraints applied, analogous to the far detector sample, preliminary studies indicate no data excess using the near detector. This thesis also presents the research and development of optical calibration systems for Hyper-Kamiokande. A diffuser ball and complimentary enclosure have been designed for PMT energy and timing calibration in water Cherenkov detectors. Experimental measurements under laboratory conditions have been made to test the relative performances throughout development stages. Furthermore, the diffuser systems have been successfully deployed into the Super-Kamiokande detector, where preliminary studies indicate the systems work as expected

M\"obius and twisted graphene nanoribbons: stability, geometry and electronic properties

Results of classical force field geometry optimizations for twisted graphene nanoribbons with a number of twists $N_t$ varying from 0 to 7 (the case $N_t$=1 corresponds to a half-twist M\"obius nanoribbon) are presented in this work. Their structural stability was investigated using the Brenner reactive force field. The best classical molecular geometries were used as input for semiempirical calculations, from which the electronic properties (energy levels, HOMO, LUMO orbitals) were computed for each structure. CI wavefunctions were also calculated in the complete active space framework taking into account eigenstates from HOMO-4 to LUMO+4, as well as the oscillator strengths corresponding to the first optical transitions in the UV-VIS range. The lowest energy molecules were found less symmetric than initial configurations, and the HOMO-LUMO energy gaps are larger than the value found for the nanographene used to build them due to electronic localization effects created by the twisting. A high number of twists leads to a sharp increase of the HOMO $\to$ LUMO transition energy. We suggest that some twisted nanoribbons could form crystals stabilized by dipolar interactions

L-Asparagine crystals with wide gap semiconductor features : optical absorption measurements and density functional theory computations

Results of optical absorption measurements are presented together with calculated structural, electronic, and optical properties for the anhydrous monoclinic L-asparagine crystal. Density functional theory (DFT) within the generalized gradient approximation (GGA) including dispersion effects (TS, Grimme) was employed to perform the calculations. The optical absorption measurements revealed that the anhydrous monoclinic L-asparagine crystal is a wide band gap material with 4.95 eV main gap energy. DFT-GGA+TS simulations, on the other hand, produced structural parameters in very good agreement with X-ray data. The lattice parameter differences a, b, c between theory and experiment were as small as 0.020, 0.051, and 0.022 Å, respectively. The calculated band gap energy is smaller than the experimental data by about 15%, with a 4.23 eV indirect band gap corresponding to Z→ and Z→β transitions. Three other indirect band gaps of 4.30 eV, 4.32 eV, and 4.36 eV are assigned to α3→ , α1→ , and α2→ transitions, respectively. -sol computations, on the other hand, predict a main band gap of 5.00 eV, just 50 meV above the experimental value. Electronic wavefunctions mainly originating from O 2p–carboxyl, C 2p–side chain, and C 2p–carboxyl orbitals contribute most significantly to the highest valence and lowest conduction energy bands, respectively. By varying the lattice parameters from their converged equilibrium values, we show that the unit cell is less stiff along the b direction than for the a and c directions. Effective mass calculations suggest that hole transport behavior is more anisotropic than electron transport, but the mass values allow for some charge mobility except along a direction perpendicular to the molecular layers of L-asparagine which form the crystal, so anhydrous monoclinic L-asparagine crystals could behave as wide gap semiconductors. Finally, the calculations point to a high degree

Simultaneous measurement of the muon neutrino charged-current cross section on oxygen and carbon without pions in the final state at T2K

This paper reports the first simultaneous measurement of the double differential muon neutrino charged-current cross section on oxygen and carbon without pions in the final state as a function of the outgoing muon kinematics, made at the ND280 off-axis near detector of the T2K experiment. The ratio of the oxygen and carbon cross sections is also provided to help validate various models’ ability to extrapolate between carbon and oxygen nuclear targets, as is required in T2K oscillation analyses. The data are taken using a neutrino beam with an energy spectrum peaked at 0.6 GeV. The extracted measurement is compared with the prediction from different Monte Carlo neutrino-nucleus interaction event generators, showing particular model separation for very forward-going muons. Overall, of the models tested, the result is best described using local Fermi gas descriptions of the nuclear ground state with RPA suppression

Improved search for invisible modes of nucleon decay in water with the SNO + detector

This paper reports results from a search for single and multinucleon disappearance from the O16 nucleus in water within the SNO+ detector using all of the available data. These so-called "invisible"decays do not directly deposit energy within the detector but are instead detected through their subsequent nuclear deexcitation and gamma-ray emission. New limits are given for the partial lifetimes: τ(n→inv)>9.0×1029 years, τ(p→inv)>9.6×1029 years, τ(nn→inv)>1.5×1028 years, τ(np→inv)>6.0×1028 years, and τ(pp→inv)>1.1×1029 years at 90% Bayesian credibility level (with a prior uniform in rate). All but the (nn→inv) results improve on existing limits by a factor of about 3

B cell–activating factor modulates the factor VIII immune response in hemophilia A

Inhibitors of factor VIII (FVIII) remain the most challenging complication of FVIII protein replacement therapy in hemophilia A (HA). Understanding the mechanisms that guide FVIII-specific B cell development could help identify therapeutic targets. The B cell–activating factor (BAFF) cytokine family is a key regulator of B cell differentiation in normal homeostasis and immune disorders. Thus, we used patient samples and mouse models to investigate the potential role of BAFF in modulating FVIII inhibitors. BAFF levels were elevated in pediatric and adult HA inhibitor patients and decreased to levels similar to those of noninhibitor controls after successful immune tolerance induction (ITI). Moreover, elevations in BAFF levels were seen in patients who failed to achieve FVIII tolerance with anti-CD20 antibody–mediated B cell depletion. In naive HA mice, prophylactic anti-BAFF antibody therapy prior to FVIII immunization prevented inhibitor formation and this tolerance was maintained despite FVIII exposure after immune reconstitution. In preimmunized HA mice, combination therapy with anti-CD20 and anti-BAFF antibodies dramatically reduced FVIII inhibitors via inhibition of FVIII-specific plasma cells. Our data suggest that BAFF may regulate the generation and maintenance of FVIII inhibitors and/or anti-FVIII B cells. Finally, anti-CD20/anti-BAFF combination therapy may be clinically useful for ITI

Scintillation light detection in the 6-m drift-length ProtoDUNE Dual Phase liquid argon TPC

DUNE is a dual-site experiment for long-baseline neutrino oscillation studies, neutrino astrophysics and nucleon decay searches. ProtoDUNE Dual Phase (DP) is a 6 × 6 × 6 m3 liquid argon time-projection-chamber (LArTPC) that recorded cosmic-muon data at the CERN Neutrino Platform in 2019–2020 as a prototype of the DUNE Far Detector. Charged particles propagating through the LArTPC produce ionization and scintillation light. The scintillation light signal in these detectors can provide the trigger for non-beam events. In addition, it adds precise timing capabilities and improves the calorimetry measurements. In ProtoDUNE-DP, scintillation and electroluminescence light produced by cosmic muons in the LArTPC is collected by photomultiplier tubes placed up to 7 m away from the ionizing track. In this paper, the ProtoDUNE-DP photon detection system performance is evaluated with a particular focus on the different wavelength shifters, such as PEN and TPB, and the use of Xe-doped LAr, considering its future use in giant LArTPCs. The scintillation light production and propagation processes are analyzed and a comparison of simulation to data is performed, improving understanding of the liquid argon properties