Redox-Active Nanomaterials For Nanomedicine Applications

Nanomedicine utilizes the remarkable properties of nanomaterials for the diagnosis, treatment, and prevention of disease. Many of these nanomaterials have been shown to have robust antioxidative properties, potentially functioning as strong scavengers of reactive oxygen species. Conversely, several nanomaterials have also been shown to promote the generation of reactive oxygen species, which may precipitate the onset of oxidative stress, a state that is thought to contribute to the development of a variety of adverse conditions. As such, the impacts of nanomaterials on biological entities are often associated with and influenced by their specific redox properties. In this review, we overview several classes of nanomaterials that have been or projected to be used across a wide range of biomedical applications, with discussion focusing on their unique redox properties. Nanomaterials examined include iron, cerium, and titanium metal oxide nanoparticles, gold, silver, and selenium nanoparticles, and various nanoscale carbon allotropes such as graphene, carbon nanotubes, fullerenes, and their derivatives/variations. Principal topics of discussion include the chemical mechanisms by which the nanomaterials directly interact with biological entities and the biological cascades that are thus indirectly impacted. Selected case studies highlighting the redox properties of nanomaterials and how they affect biological responses are used to exemplify the biologically-relevant redox mechanisms for each of the described nanomaterials

Quantum harmonic oscillator systems with disorder

We study many-body properties of quantum harmonic oscillator lattices with disorder. A sufficient condition for dynamical localization, expressed as a zero-velocity Lieb-Robinson bound, is formulated in terms of the decay of the eigenfunction correlators for an effective one-particle Hamiltonian. We show how state-of-the-art techniques for proving Anderson localization can be used to prove that these properties hold in a number of standard models. We also derive bounds on the static and dynamic correlation functions at both zero and positive temperature in terms of one-particle eigenfunction correlators. In particular, we show that static correlations decay exponentially fast if the corresponding effective one-particle Hamiltonian exhibits localization at low energies, regardless of whether there is a gap in the spectrum above the ground state or not. Our results apply to finite as well as to infinite oscillator systems. The eigenfunction correlators that appear are more general than those previously studied in the literature. In particular, we must allow for functions of the Hamiltonian that have a singularity at the bottom of the spectrum. We prove exponential bounds for such correlators for some of the standard models

Non-invasive Mechanism Classification and Localization in Supraventricular Cardiac Arrhythmias

[EN] In this study, we investigated the most relevant biomarkers for noninvasive classification and mechanism location in atrial tachycardia (AT), flutter (AFL) and fibrillation (AF). Biomarkers were calculated using noninvasive body surface (BSPM) dominant frequency and phase maps. We used 19 simulations of 567 to 64-lead BSPMs, from which were extracted 32 biomarkers. Biomarker ranking was performed with ANOVA, Kendall and Lasso techniques. The best four biomarkers were identified and used to classify the arrhythmias in all combinations, and the best two used for noninvasive driver localization. Arrhythmia classification accuracy was 94.74%. The feature combination which best distinguish AF from non-AF were mean filament displacement and mean OI, while those that best distinguish AFL from AT were mean and SD of SP distribution. There was good agreement across ranking techniques. Mechanism location accuracy was 78.95%, with the most important biomarkers being percentage SPs within each torso division, and SD of filament histogram cluster area. This study highlights that organization related features well identifies AF and spatial SP distribution discriminate AT from AFL and also it¿s localization.VGM is funded by the European Union's Horizon 2020 research and innovation programme under the Marie Skodowska-Curie grant agreement No. 860974. IS, JAS and JS are supported by grant #2018/25606-2, Sao Paulo Research Foundation (FAPESP).Sandoval, I.; Marques, VG.; Sims, JA.; Rodrigo, M.; Guillem Sánchez, MS.; Salinet, J. (2021). Non-invasive Mechanism Classification and Localization in Supraventricular Cardiac Arrhythmias. 1-4. https://doi.org/10.22489/CinC.2021.2261

Positronic lithium, an electronically stable Li-e+^+ ground state

Calculations of the positron-Li system were performed using the Stochastic Variational Method and yielded a minimum energy of -7.53208 Hartree for the L=0 ground state. Unlike previous calculations of this system, the system was found to be stable against dissociation into the Ps + Li$^+$ channel with a binding energy of 0.00217 Hartree and is therefore electronically stable. This is the first instance of a rigorous calculation predicting that it is possible to combine a positron with a neutral atom and form an electronically stable bound state.Comment: 11 pages, 2 tables. To be published in Phys.Rev.Let

Analyzing the HCP Datasets using GPUs: The Anatomy of a Science Engagement

This paper documents the experience improving the performance of a data processing workflow for analysis of the Human Connectome Project's HCP900 data set. It describes how network and compute bottlenecks were discovered and resolved during the course of a science engagement. A series of computational enhancements to the stock FSL BedpostX workflow are described. These enhancements migrated the workflow from a slow serial execution of computations resulting from Slurm scheduler incompatibilities to eventual execution on GPU resources, going from a 21-day execution on a single CPU core to a 2 hour execution on a GPU. This workflow contributed a vital use-case to the build-out of the campus compute cluster with additional GPUs and resulted in enhancements to network bandwidth. It also shares insights on potential improvements to distribution of scientific software to avoid stagnation in site-specific deployment decisions. The discussion highlights the advantages of open licenses and popular code collaboration sites like GitHub.com in feeding contributions upstream.Comment: 6 pages, 3 figures, PEARC '18: Practice and Experience in Advanced Research Computing, July 22--26, 2018, Pittsburgh, PA, US

Global Bounds for the Lyapunov Exponent and the Integrated Density of States of Random Schr\"odinger Operators in One Dimension

In this article we prove an upper bound for the Lyapunov exponent $\gamma(E)$ and a two-sided bound for the integrated density of states $N(E)$ at an arbitrary energy $E>0$ of random Schr\"odinger operators in one dimension. These Schr\"odinger operators are given by potentials of identical shape centered at every lattice site but with non-overlapping supports and with randomly varying coupling constants. Both types of bounds only involve scattering data for the single-site potential. They show in particular that both $\gamma(E)$ and $N(E)-\sqrt{E}/\pi$ decay at infinity at least like $1/\sqrt{E}$. As an example we consider the random Kronig-Penney model.Comment: 9 page

The inverse resonance problem for perturbations of algebro-geometric potentials

We prove that a compactly supported perturbation of a rational or simply periodic algebro-geometric potential of the one-dimensional Schr\"odinger equation on the half line is uniquely determined by the location of its Dirichlet eigenvalues and resonances.Comment: 14 page

Exploring the Subtle Effect of Aliphatic Ring Size on Minor Actinide-Extraction Properties and Metal Ion Speciation in Bis-1,2,4-Triazine Ligands

Calling all actinides! Bis-1,2,4-triazine ligands bearing five-membered rings were synthesized and evaluated as actinide-selective extractants. Tuning the size of the aliphatic ring leads to subtle changes in actinide-extraction properties. The origins of these changes were elucidated at the molecular level, paving the way for the rational design of improved actinide-selective extractants for reprocessing of spent nuclear fuel., The synthesis and evaluation of three novel bis-1,2,4-triazine ligands containing five-membered aliphatic rings are reported. Compared to the more hydrophobic ligands 1–3 containing six-membered aliphatic rings, the distribution ratios for relevant f-block metal ions were approximately one order of magnitude lower in each case. Ligand 10 showed an efficient, selective and rapid separation of AmIII and CmIII from nitric acid. The speciation of the ligands with trivalent f-block metal ions was probed using NMR titrations and competition experiments, time-resolved laser fluorescence spectroscopy and X-ray crystallography. While the tetradentate ligands 8 and 10 formed Ln$^{III}$ complexes of the same stoichiometry as their more hydrophobic analogues 2 and 3, significant differences in speciation were observed between the two classes of ligand, with a lower percentage of the extracted 1:2 complexes being formed for ligands 8 and 10. The structures of the solid state 1:1 and 1:2 complexes formed by 8 and 10 with Y$^{III}$, Lu$^{III}$ and Pr$^{III}$ are very similar to those formed by 2 and 3 with Ln$^{III}$. Ligand 10 forms Cm$^{III}$ and Eu$^{III}$ 1:2 complexes that are thermodynamically less stable than those formed by ligand 3, suggesting that less hydrophobic ligands form less stable An$^{III}$ complexes. Thus, it has been shown for the first time how tuning the cyclic aliphatic part of these ligands leads to subtle changes in their metal ion speciation, complex stability and metal extraction affinity

Compton Scattering from the Deuteron and Extracted Neutron Polarizabilities

Differential cross sections for Compton scattering from the deuteron were measured at MAX-lab for incident photon energies of 55 MeV and 66 MeV at nominal laboratory angles of $45^\circ$, $125^\circ$, and $135^\circ$. Tagged photons were scattered from liquid deuterium and detected in three NaI spectrometers. By comparing the data with theoretical calculations in the framework of a one-boson-exchange potential model, the sum and difference of the isospin-averaged nucleon polarizabilities, $\alpha_N + \beta_N = 17.4 \pm 3.7$ and $\alpha_N - \beta_N = 6.4 \pm 2.4$ (in units of $10^{-4}$ fm$^3$), have been determined. By combining the latter with the global-averaged value for $\alpha_p - \beta_p$ and using the predictions of the Baldin sum rule for the sum of the nucleon polarizabilities, we have obtained values for the neutron electric and magnetic polarizabilities of $\alpha_n= 8.8 \pm 2.4$(total) $\pm 3.0$(model) and $\beta_n = 6.5 \mp 2.4$(total) $\mp 3.0$(model), respectively.Comment: 4 pages, 2 figures, revtex. The text is substantially revised. The cross sections are slightly different due to improvements in the analysi

Improving the vibration suppression capabilities of a magneto-rheological damper using hybrid active and semi-active control

This paper presents a new hybrid active & semi-active control method for vibration suppression in flexible structures. The method uses a combination of a semi-active device and an active control actuator situated elsewhere in the structure to suppress vibrations. The key novelty is to use the hybrid controller to enable the magneto-rheological damper to achieve a performance as close to a fully active device as possible. This is achieved by ensuring that the active actuator can assist the magneto-rheological damper in the regions where energy is required. In addition, the hybrid active & semi-active controller is designed to minimize the switching of the semi-active controller. The control framework used is the immersion and invariance control technique in combination with sliding mode control. A two degree-of-freedom system with lightly damped resonances is used as an example system. Both numerical and experimental results are generated for this system, and then compared as part of a validation study. The experimental system uses hardware-in-the-loop to simulate the effect of both the degrees-of-freedom. The results show that the concept is viable both numerically and experimentally, and improved vibration suppression results can be obtained for the magneto-rheological damper that approach the performance of an active device