Multi-Scale Modelling of Aggregation of TiO2 Nanoparticle Suspensions in Water

Titanium dioxide nanoparticles have risen concerns about their possible toxicity and the European Food Safety Authority recently banned the use of TiO2 nano-additive in food products. Following the intent of relating nanomaterials atomic structure with their toxicity without having to conduct large-scale experiments on living organisms, we investigate the aggregation of titanium dioxide nanoparticles using a multi-scale technique: starting from ab initio Density Functional Theory to get an accurate determination of the energetics and electronic structure, we switch to classical Molecular Dynamics simulations to calculate the Potential of Mean Force for the connection of two identical nanoparticles in water; the fitting of the latter by a set of mathematical equations is the key for the upscale. Lastly, we perform Brownian Dynamics simulations where each nanoparticle is a spherical bead. This coarsening strategy allows studying the aggregation of a few thousand nanoparticles. Applying this novel procedure, we find three new molecular descriptors, namely, the aggregation free energy and two numerical parameters used to correct the observed deviation from the aggregation kinetics described by the Smoluchowski theory. Ultimately, molecular descriptors can be fed into QSAR models to predict the toxicity of a material knowing its physicochemical properties, enabling safe design strategies

Effects of divalent dopants on the microstructure and conversion efficiency of Cr4+ ions in Cr,Me:YAG (Me – Ca, Mg, Ca/Mg) transparent ceramics

The efficiency of Cr4+:YAG is directly proportional to the transparency and concentration of Cr4+ which can be tuned by changing the divalent dopant. The aim of this study was to investigate the influence of different kinds of divalent dopants on the properties of Cr,Me:YAG (Me = Ca, Mg or Ca/Mg) ceramics made by solid-state sintering in vacuum. Pure YAG phases with an in-line transmittance of 80% at 1064nm were prepared. It was revealed that the Cr4+ concentration is directly proportional to the concentration of divalent dopants and it does not depend on the type of dopant. Our experiment proves that the efficiency of high optical quality Cr4+:YAG ceramics preparedby sintering does not change when different kinds of divalent additives are used

Noninvasive Assessment of Hemodynamic Stress Distribution after Indirect Revascularization for Pediatric Moyamoya Vasculopathy

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Position Sense Deficits at the Lower Limbs in Early Multiple Sclerosis: Clinical and Neural Correlates

Background/Objective. Position sense, defined as the ability to identify joint and limb position in space, is crucial for balance and gait but has received limited attention in patients with multiple sclerosis (MS). We investigated lower limb position sense deficits, their neural correlates, and their effects on standing balance in patients with early MS. Methods. A total of 24 patients with early relapsing-remitting MS and 24 healthy controls performed ipsilateral and contralateral matching tasks with the right foot during functional magnetic resonance imaging. Corpus callosum (CC) integrity was estimated with diffusion tensor imaging. Patients also underwent an assessment of balance during quiet standing. We investigated differences between the 2 groups and the relations among proprioceptive errors, balance performance, and functional/structural correlates. Results. During the contralateral matching task, patients demonstrated a higher matching error than controls, which correlated with the microstructural damage of the CC and with balance ability. In contrast, during the ipsilateral task, the 2 groups showed a similar matching performance, but patients displayed a functional reorganization involving the parietal areas. Neural activity in the frontoparietal regions correlated with the performance during both proprioceptive matching tasks and quiet standing. Conclusion. Patients with early MS had subtle, clinically undetectable, position sense deficits at the lower limbs that, nevertheless, affected standing balance. Functional changes allowed correct proprioception processing during the ipsilateral matching task but not during the more demanding bilateral task, possibly because of damage to the CC. These findings provide new insights into the mechanisms underlying disability in MS and could influence the design of neurorehabilitation protocols

Light Commercial Vehicle ADAS-Oriented Modelling: An Optimization-Based Conversion Tool from Multibody to Real-Time Vehicle Dynamics Model

In the last few years, the number of Advanced Driver Assistance Systems (ADAS) on road vehicles has been increased with the aim of dramatically reducing road accidents. Therefore, the OEMs need to integrate and test these systems, to comply with the safety regulations. To lower the development cost, instead of experimental testing, many virtual simulation scenarios need to be tested for ADAS validation. The classic multibody vehicle approach, normally used to design and optimize vehicle dynamics performance, is not always suitable to cope with these new tasks; therefore, real-time lumped-parameter vehicle models implementation becomes more and more necessary. This paper aims at providing a methodology to convert experimentally validated light commercial vehicles (LCV) multibody models (MBM) into real-time lumped-parameter models (RTM). The proposed methodology involves the definition of the vehicle subsystems and the level of complexity required to achieve a good match between the simulation results obtained from the two models. Thus, an automatic vehicle model converter will be presented together with the assessment of its accuracy. An optimization phase is included into the conversion tool, to fine-tune uncertain vehicle parameters and to compensate for inherent modelling differences. The objective function of the optimization is based on typical performance indices used for vehicle longitudinal and lateral dynamics assessment. Finally, the simulation results from the original and converted models are compared during steady-state and transient tests, to prove the conversion fidelity

Composite MRI measures and short-term disability in patients with clinically isolated syndrome suggestive of MS

The use of composite magnetic resonance imaging (MRI) measures has been suggested to better explain disability in patients with multiple sclerosis (MS). However, little is known about the utility of composite scores at the earliest stages of the disease

Different cellular and molecular mechanisms for early and late-onset myelin protein zero mutations

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HNO Protects the Myocardium against Reperfusion Injury, Inhibiting the mPTP Opening via PKCε Activation

Donors of nitroxyl (HNO), the one electron-reduction product of nitric oxide (NO. ), posi-tively modulate cardiac contractility/relaxation while limiting ischemia-reperfusion (I/R) injury. The mechanisms underpinning HNO anti-ischemic effects remain poorly understood. Using isolated perfused rat hearts subjected to 30 min global ischemia/1 or 2 h reperfusion, here we tested whether, in analogy to NO., HNO protection requires PKCε translocation to mitochondria and KATP channels activation. To this end, we compared the benefits afforded by ischemic preconditioning (IPC; 3 cycles of I/R) with those eventually granted by the NO. donor, diethylamine/NO, DEA/NO, and two chemically unrelated HNO donors: Angeli’s salt (AS, a prototypic donor) and isopropyla-mine/NO (IPA/NO, a new HNO releaser). All donors were given for 19 min before I/R injury. In control I/R hearts (1 h reperfusion), infarct size (IS) measured via tetrazolium salt staining was 66 ± 5.5% of the area at risk. Both AS and IPA/NO were as effective as IPC in reducing IS [30.7 ± 2.2 (AS), 31 ± 2.9 (IPA/NO), and 31 ± 0.8 (IPC), respectively)], whereas DEA/NO was significantly less so (36.2 ± 2.6%, p < 0.001 vs. AS, IPA/NO, or IPC). IPA/NO protection was still present after 120 min of reperfusion, and the co-infusion with the PKCε inhibitor (PKCV1-2500 nM) prevented it (IS = 30 ± 0.5 vs. 61 ± 1.8% with IPA/NO alone, p < 0.01). Irrespective of the donor, HNO anti-ischemic effects were insensitive to the KATP channel inhibitor, 5-OH decanoate (5HD, 100 μM), that, in contrast, abrogated DEA/NO protection. Finally, both HNO donors markedly enhanced the mitochondrial permeability transition pore (mPTP) ROS threshold over control levels (≅35–40%), an action again insensitive to 5HD. Our study shows that HNO donors inhibit mPTP opening, thus limiting myo-cyte loss at reperfusion, a beneficial effect that requires PKCε translocation to the mitochondria but not mitochondrial K+ channels activation