Computer Simulations Then and Now: an Introduction and Historical Reassessment

NTM Zeitschrift für Geschichte der Wissenschaften, Technik und Medizin -     

Indoor air quality and the associated health risk in primary school buildings in Central Europe – The InAirQ study

The indoor air quality (IAQ) was investigated in sixty-four primary school buildings in five Central European countries (Czech Republic, Hungary, Italy, Poland, and Slovenia). The concentration of volatile organic compounds, aldehydes, PM_2.5 mass, carbon dioxide, radon, as well as physical parameters were investigated during the heating period of 2017/2018. Significant differences were identified for the majority of the investigated IAQ parameters across the countries. The median indoor/outdoor ratios varied considerably. A comprehensive evaluation of IAQ in terms of potential health effects and comfort perception was performed. Hazard quotient values were below the threshold value of 1 with one exception. In contrast, 31% of the school buildings were characterized by hazard index values higher than 1. The maximum cumulative ratio approach highlighted that the concern for non-carcinogenic health effects was either low or the health risk was driven by more substances. The median excess lifetime cancer risk values exceeded the acceptable value of 1 × 10⁻⁶ in the case of radon and formaldehyde. PM_2.5 mass concentration values exceeded the 24 h and annual guideline values set by the World Health Organization in 56 and 85% of the cases, respectively. About 80% of the schools could not manage to comply with the recommended concentration value for carbon dioxide (1000 ppm).     

An Indirect Method for Vapor Pressure and Phase Change Enthalpy Determination by Thermogravimetry

Vapor pressure is a fundamental property of a pure substance. This property is the pressure of a compound’s vapor in thermodynamic equilibrium with its condensed phase (solid or liquid). When phase equilibrium condition is met, phase coexistence of a pure substance involves a continuum interplay of vaporization or sublimation to gas and condensation back to their liquid or solid form, respectively. Thermogravimetric analysis (TGA) techniques are based on mass loss determination and are well suited for the study of such phenomena. In this work, it is shown that TGA method using a reference substance is a suitable technique for vapor pressure determination. This method is easy and fast because it involves a series of isothermal segments. In contrast to original Knudsen’s approach, where the use of high vacuum is mandatory, adopting the proposed method a given experimental setup is calibrated under ambient pressure conditions. The theoretical framework of this method is based on a generalization of Langmuir equation of free evaporation: The real strength of the proposed method is the ability to determine the vapor pressure independently of the molecular mass of the vapor. A demonstration of this method has been performed using the Clausius–Clapeyron equation of state to derive the working equation. This algorithm, however, is adaptive and admits the use of other equations of state. The results of a series of experiments with organic molecules indicate that the average difference of the measured and the literature vapor pressure amounts to about 5 %. Vapor pressure determined in this study spans from few mPa up to several kPa. Once the p versus T diagram is obtained, phase transition enthalpy can additionally be calculated from the data.     

Tunable,Grating-Gated,Graphene-On-Polyimide Terahertz Modulators

An electrically switchable graphene terahertz (THz) modulator with a tunable-by-design optical bandwidth is presented and it is exploited to compensate the cavity dispersion of a quantum cascade laser (QCL). Electrostatic gating is achieved by a metal grating used as a gate electrode, with an HfO₂/AlO_x gate dielectric on top. This is patterned on a polyimide layer, which acts as a quarter wave resonance cavity, coupled with an Au reflector underneath. The authors achieve 90% modulation depth of the intensity, combined with a 20 kHz electrical bandwidth in the 1.9–2.7 THz range. The modulator is then integrated with a multimode THz QCL. By adjusting the modulator operational bandwidth, the authors demonstrate that the graphene modulator can partially compensate the QCL cavity dispersion, resulting in an integrated laser behaving as a stable frequency comb over 35% of the operational range, with 98 equidistant optical modes and a spectral coverage ~1.2 THz. This paves the way for applications in the terahertz, such as tunable transformation-optics devices, active photonic components, adaptive and quantum optics, and metrological tools for spectroscopy at THz frequencies.     

Gas chromatographic study on high-temperature thermal degradation products of methyl linoleate hydroperoxides

Chromatographic techniques were used to separate secondary products generated by thermal degradation of methyl linoleate hydroperoxides (MLHP). The MLHP were obtained by oxidation, selected, and concentrated by solid-phase extraction (SPE) and thin-layer chromatography (TLC). The purified MLHP were then thermo-degraded in the gas-chromatographic glass liner and analyzed on-line by gas chromatography-mass spectrometry (GC-MS). The MLHP were also thermodegraded and collected in a short silicic acid-packed column, eluted, separated by TLC, and then analyzed by GC. By considering the elution in TLC, the GC retention times and the GC-MS analyses, it was possible to characterize the mono- and the dioxygenated secondary products, particularly those having a boiling point higher than methyl linoleate. The peaks that corresponded to the mono-oxygenated products (epoxy, hydroxy, and keto) were identified, and, on the basis of their MS spectra, molecular structures were proposed. A specific elution order was suggested for keto derivatives: 9-keto,Δ^10,12- and 13-keto,Δ^9,11-octadecadienoate. The hydroxy derivatives, which show the typical fragmentations of 9-hydroxy,Δ^10,12- and 13-hydroxy,Δ^9,11-octadecadienoate, were also identified. On the other hand, identification of the di-oxygenated compounds was more difficult, and, therefore, it was not possible to indicate each positional isomer; however, their elution order could be epoxy-hydroxy and epoxy-keto derivatives.     

Nanotube transistors as direct probes of the trap dynamics at dielectric-organic interfaces of interest in organic electronics and solar cells

The high sensitivity of nanotube transistors is used for the first time as a probe to study charge dynamics at a dielectric/polymer (polythiophene) interface, an inorganic/organic junction of particular importance for organic solar cells, and organic field effect transistors (OFETs). A carbon nanotube field effect transistor is coated with a thin film of a photoconductive polymer and photoexcited so as to generate carriers in the structure. Comparison between devices using SiO2 and TiO2 as gate dielectric reveals the critical role of the dielectric and clearly elucidates the relative contributions of the polymer and the dielectric layers on the separation, trapping, and relaxation of photogenerated charges.     

Ectopic expression of pRb2/p130 suppresses the tumorigenicity of the c-erbB-2-overexpressing SKOV3 tumor cell line

We investigated the in vitro and in vivo effects of the ectopic expression of the pRb2/p130 cell cycle regulator on c-erbB-2-associated tumorigenicity. SKOV3 ovarian cancer cells, which display c-erbB-2 gene amplification and oncoprotein (p185HER2) overexpression, were stably transfected with a plasmid containing the coding sequence for human wild-type pRb2/p130 (wtRb2), or with pcDNA3 empty vector. Three wtRb2-transfected clones (cl. 24, ci. 49, cl. 100) and one empty vector-transfected clone (cl. mock) were randomly picked and further analysed. Western blot analysis revealed high levels of pRb2/p130 in the three clones compared to mock cells. Levels of p185HER2 and the extent of its tyrosine phosphorylation were similar in all transfectant clones, as were levels of pRb1 and p107. In anchorage-independent growth assays, the number of colonies from wtRb2 clone-transfectants was about 90% less than that arising from mock cells (P<0.001). Tumor take rates of the three wtRb2-transfected clones xenografted in nu/nu mice were much lower than those of mock cells, and tumor volume was decreased by 80% (P<0.001). A mutant version of pRb2/p130 deleted of the pocket region (mut-Rb2) was also transfected into SKOV3 cells and studied in parallel with the wtRb2-transfected and pcDNA empty vector-transfected bulk populations. mut-Rb2 transfected cells showed no inhibition of in vitro colony formation and were fully tumorigenic. Together, these findings indicate that Rb2 acts as a tumor suppressor gene in vivo and in vitro in SKOV3 cells and that the intact pocket region is required for the suppressor activity.     

A life cycle approach to Green Public Procurement of building materials and elements: A case study on windows

Green Public Procurement (GPP) is a significant policy tool for reducing the environmental impacts of services and products throughout their whole life cycle. Scientific and easily verifiable environmental criteria, based on a life cycle approach, should be developed and used within procurement procedures. In this paper, Life Cycle Assessment (LCA) is applied to wood windows showing how it can support the criteria definition. After a foreword on GPP development in Italy, the evaluation features of the environmental performances of building materials and components are outlined. The LCA case study is then presented, describing the use of the analysis results to define the environmental criteria. LCA allowed to identify the main impacts and the critical processes of the window life cycle, giving a scientific framework to discuss GPP criteria with manufacturers associations and stakeholders. Nevertheless, it couldn’t help neither in identifying detailed criteria for GPP nor to define numerical thresholds to be used as reference in procurement procedures. The appropriate strategies should be selected taking into account the technical status of the market, the standard development and the voluntary industry commitments, involving manufacturers associations. Finally, some elements to develop a structured approach for GPP of construction materials are presented.