Investigation of the effect of iron nanoparticles on n-dodecane combustion under external electrostatic fields

Reactive molecular dynamics simulations are performed to investigate the combined effects of iron nanoparticles and external electrostatic fields on the combustion of n-dodecane. Results suggest that iron nanoparticle additives significantly accelerate fuel and oxidizer consumption. In particular, the decomposition of n-dodecane is initiated at the nanoparticle’s surface by hydrogen abstraction and subsequent absorption of the hydrogen and carbon atoms. Products, such as H2 and H2O, are formed in the nanoparticle’s shell and released back into the gas phase, demonstrating a catalytic behaviour of the nanoparticle. Additionally, the application of an external electrostatic field further increases the n-dodecane consumption rate. A rise in the variety of product species is also observed when an external electrostatic field is applied due to the overall accelerated kinetics of the system. Analysis of the system’s kinetic energy suggests that the presence of an external electrostatic field leads to an increase in the translational energy of the molecules. The chemical composition of the nanoparticle is also affected. The absorbed species diffuse along the surface of the nanoparticle to counteract the externally applied electric field. This species rearrangement leads to the formation of an anisotropic shell with varying chemical composition. This study suggests that the use of electrostatic fields with nanomaterial-based catalysis can offer new possibilities for the control of the reaction process as well as for the synthesis of tailored nanoparticles

Is Entrepreneurial Success Predictable? An Ex-Ante Analysis of the Character-Based Approach

This paper empirically analyzes whether the character-based approach, which focuses on the personality structure and the human capital of business founders, allows prediction of entrepreneurial success. A unique data set is used consisting of 414 persons whose personal characteristics were analyzed by different methods, namely an one-day assessment center (AC) and a standardized questionnaire, before they launched their business. Results are partly unexpected and weaker than previous ex-post findings: first, we found correlations between the AC data and the questionnaire in one subgroup only. Second, the predictive power of the AC data is slightly better than that of the questionnaire, but lower than expected in theory. Interestingly, for those subgroups where the AC data have low predictive power, the questionnaire does better. Third, when success is measured in terms of employees hired, the character-based approach is a poor predictor. Copyright 2008 The Authors.

Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics

Reactive Molecular Dynamics (MD) and Density Functional Theory (DFT) computations are performed to provide insight into the effects of external electrostatic fields on hydrocarbon reaction kinetics. By comparing the results from MD and DFT, the suitability of the MD method in modeling electrodynamics is first assessed. Results show that the electric field-induced polarization predicted by the MD charge equilibration method is in good agreement with various DFT charge partitioning schemes. Then, the effects of oriented external electric fields on the transition pathways of non-redox reactions are investigated. Results on the minimum energy path suggest that electric fields can cause catalysis or inhibition of oxidation reactions, whereas pyrolysis reactions are not affected due to the weaker electronegativity of the hydrogen and carbon atoms. MD simulations of isolated reactions show that the reaction kinetics is also affected by applied external Lorentz forces and interatomic Coulomb forces since they can increase or decrease the energy of collision depending on the molecular conformation. In addition, electric fields can affect the kinetics of polar species and force them to align in the direction of field lines. These effects are attributed to energy transfer via intermolecular collisions and stabilization under the external Lorentz force. The kinetics of apolar species is not significantly affected mainly due to the weak induced dipole moment even under strong electric fields. The dynamics and reaction rates of species are studied by means of large-scale combustion simulations of n-dodecane and oxygen mixtures. Results show that under strong electric fields, the fuel, oxidizer, and most product molecules experience translational and rotational acceleration mainly due to close charge transfer along with a reduction in their vibrational energy due to stabilization. This study will serve as a basis to improve the current methods used in MD and to develop novel methodologies for the modeling of macroscale reacting flows under external electrostatic fields

On the combustion of fine iron particles beyond FeO stoichiometry: Insights gained from molecular dynamics simulations

Molecular dynamics (MD) simulations are performed to investigate the thermal and mass accommodation coefficients (TAC and MAC, respectively) for the combination of iron(-oxide) and air. The obtained values of TAC and MAC are then used in a point-particle Knudsen model to investigate the effect on the combustion behavior of (fine) iron particles. The thermal accommodation for the interactions of $\mathrm{Fe}$ with $\mathrm{N_2}$ and $\mathrm{Fe_xO_y}$ with $\mathrm{O_2}$ is investigated for different surface temperature, while the mass accommodation coefficient for iron(-oxide) with oxygen is investigated for different initial oxidation stages $Z_\mathrm{O}$, which represents the molar ratio of $\mathrm{O}/\left(\mathrm{O} + \mathrm{Fe}\right)$, and different surface temperatures. The MAC decreases almost linearly as a function of $Z_\mathrm{O}$, with a steeper slope when $Z_\mathrm{O} < 0.5$ and a gentler slope when $0.5 < Z_\mathrm{O} < 0.57$. By incorporating the MD-informed accommodation coefficients into the single iron particle model, the oxidation beyond $Z_\mathrm{O} = 0.5$ (from stoichiometric $\mathrm{FeO}$ to $\mathrm{Fe_3O_4}$) is modeled. A new temperature evolution for single iron particles is observed compared to results obtained with previously developed continuum models. Specifically, results of the present simulations show that the oxidation process continues after the particle reaching the peak temperature, while previous models predicting a maximum temperature was attained when the particle is fully oxidized to $Z_\mathrm{O} = 0.5$. Since the rate of formation slows down as the MAC decreases with an increasing oxidation stage, the rate of heat loss exceeds the rate of heat release upon reaching the maximum temperature. Finally, the effect of transition-regime heat and mass transfer on the combustion behavior of fine iron particles is investigated and discussed

Cortical complexity in world trade center responders with chronic posttraumatic stress disorder

Approximately 23% of World Trade Center (WTC) responders are experiencing chronic posttraumatic stress disorder (PTSD) associated with their exposures at the WTC following the terrorist attacks of 9/11/2001, which has been demonstrated to be a risk factor for cognitive impairment raising concerns regarding their brain health. Cortical complexity, as measured by analyzing Fractal Dimension (FD) from T1 MRI brain images, has been reported to be reduced in a variety of psychiatric and neurological conditions. In this report, we hypothesized that FD would be also reduced in a case-control sample of 99 WTC responders as a result of WTC-related PTSD. The results of our surface-based morphometry cluster analysis found alterations in vertex clusters of complexity in WTC responders with PTSD, with marked reductions in regions within the frontal, parietal, and temporal cortices, in addition to whole-brain absolute bilateral and unilateral complexity. Furthermore, region of interest analysis identified that the magnitude of changes in regional FD severity was associated with increased PTSD symptoms (reexperiencing, avoidance, hyperarousal, negative affect) severity. This study confirms prior findings on FD and psychiatric disorders and extends our understanding of FD associations with posttraumatic symptom severity. The complex and traumatic experiences that led to WTC-related PTSD were associated with reductions in cortical complexity. Future work is needed to determine whether reduced cortical complexity arose prior to, or concurrently with, onset of PTSD

MKI67 (marker of proliferation Ki-67)

Review on MKI67 (marker of proliferation Ki-67), with data on DNA, on the protein encoded, and where the gene is implicated

An Hybrid, Qos-Aware Discovery of Semantic Web Services Using Constraint Programming

Most Semantic Web Services discovery approaches are not well suited when using complex relational, arithmetic and logical expressions, because they are usually based on Description Logics. Moreover, these kind of expressions usually appear when discovery is performed including Quality-of-Service conditions. In this work, we present an hybrid discovery process for Semantic Web Services that takes care of QoS conditions. Our approach splits discovery into stages, using different engines in each one, depending on its search nature. This architecture is extensible and loosely coupled, allowing the addition of discovery engines at will. In order to perform QoS-aware discovery, we propose a stage that uses Constraint Programming, that allows to use complex QoS conditions within discovery queries. Furthermore, it is possible to obtain the optimal offer that fulfills a given demand using this approach.Comisión Interministerial de Ciencia y Tecnología TIN2006-0047

Management of allergic rhinitis symptoms in the pharmacy Pocket guide 2022

Allergic rhinitis (AR) management requires a coordinated effort from healthcare providers and patients. Pharmacists are key members of these integrated care pathways resolving medication-related problems, optimizing regimens, improving adherence and recommending therapies while establishing liaisons between patients and physicians.Allergic Rhinitis and its Impact on Asthma (ARIA) first published a reference document on the pharmacist's role in allergic rhinitis management in 2004. Several guidelines were developed over the past 20 years improving the care of allergic rhinitis patients through an evidence-based, integrated care approach.This ARIA/EAACI/FIP Position Paper is based on the latest ARIA in the Pharmacy guidelines and provides: (a) a structured approach to pharmacists identifying people with AR and/or allergic conjunctivitis as well as those at risk of poor disease control; (b) an evidence-based clinical decision support tool for optimising the management of allergic rhinitis in the community pharmacy; and (c) a framework of referral to the physician.This document is not intended to be a mandatory standard of care but is provided as a basis for pharmacists and their staff to develop relevant local standards of care for their patients, within their local practice environment. Pharmacy care varies between countries, and the guide should be adapted to the local situation.© 2022 The Authors. Clinical and Translational Allergy published by John Wiley & Sons Ltd on behalf of European Academy of Allergy and Clinical Immunology