Search results for "THERMODYNAMICS"
showing 10 items of 2774 documents
A further exploration of a nucleophilicity index based on the gas-phase ionization potentials
2008
An empirical nucleophilicity index based on the gas-phase ionization potentials has been recently shown to be useful categorizing and settling the nucleophilicity power of a series of captodative ethylenes reacting in cycloaddition reactions (L.R. Domingo, E. Chamorro, P. Perez, Journal of Organic Chemistry 73 (2008) 4615–4624). In the present work, the applicability of such model is tested within a broader series of substituted alkenes, substituted aromatic compounds and simple nucleophilic molecules. This index obtained within a Koopman’s theorem framework has been evaluated here in both gas and solution phases for several well-known nucleophiles. These results are found to be linearly co…
Integro-differential equation modelling heat transfer in conducting, radiating and semitransparent materials
1998
In this work we analyse a model for radiative heat transfer in materials that are conductive, grey and semitransparent. Such materials are for example glass, silicon, water and several gases. The most important feature of the model is the non-local interaction due to exchange of radiation. This, together with non-linearity arising from the well-known Stefan-Boltzmann law, makes the resulting heat equation non-monotone. By analysing the terms related to heat radiation we prove that the operator defining the problem is pseudomonotone. Hence, we can prove the existence of weak solution in the cases where coercivity can be obtained. In the general case, we prove the solvability of the system us…
Peak capacity estimation in isocratic elution.
2008
Peak capacity (i.e. maximal number of resolved peaks that fit in a chromatographic window) is a theoretical concept with growing interest, but based on a situation rarely met in practice. Real chromatograms tend to have uneven distributions, with overlapped peaks and large gaps. The number of resolved compounds should, therefore, be known from estimations. Several equations have been reported for this purpose based on three perspectives, namely, the intuitive approach (peak capacity as the size of the retention time window measured in peak width units), which assumes peaks with the same width, and the outlines of Giddings and Grushka, which consider changes in peak width with retention time…
The influence of the temperature on the liquid–liquid equlibria of the mixture limonene + ethanol + H2O
2004
Abstract In this work, experimental liquid–liquid equilibria (LLE) of the limonene + ethanol + water system are presented. The LLE of this system has been measured at 293.15, 303.15, 313.15 and 323.15 K. The equilibrium data presented are correlated using NRTL and UNIQUAC equations. Finally, the reliability of these models is tested by comparison with experimental results.
Contribution of mode coupling and phase-mixing of Alfv\'en waves to coronal heating
2017
This research has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No. 647214) and from the UK Science and Technology Facilities Council. This work used the DiRAC Data Centric system at Durham University, operated by the Institute for Computational Cosmology on behalf of the STFC DiRAC HPC Facility (www.dirac.ac.uk. This equipment was funded by a BIS National E-infrastructure capital grant ST/K00042X/1, STFC capital grant ST/K00087X/1, DiRAC Operations grant ST/K003267/1 and Durham University. Context. Phase-mixing of Alfvén waves in the solar corona has been identified as one possible candid…
Comparative evaluation of the effect of the substrate thickness and inherent process defects on the static and fatigue performance of FSW and adhesiv…
2021
Abstract This work aims at evaluating the mechanical performance of joints in an AA6016 alloy, manufactured by means of two alternative processes: friction stir welding and adhesive bonding. Given its wide use in industrial fields such as automotive and aeronautics, an overlap configuration of joints was selected for the study, and a specific method based on the overlap length evaluation has been developed to allow comparisons among the cases. Two substrate thicknesses are considered in order to vary the overall joint stiffness, and the effect of such geometrical parameter on the mechanical behavior of the joined system is experimentally investigated. The experimental findings highlight tha…
Numerical modelling of the electrochemical behaviour of 316 stainless steel based upon static and dynamic experimental microcapillary-based technique…
2008
objective of this work was to determine the parameters that affect the mass transport and the distribution of species in microcapillaries close to the specimen surface. Local experiments were carried out under static and flow conditions on type 316L stainless steel in 1.7 M NaCl, pH = 3, by means of the electrochemical microcell and the scanning droplet cell technique. The polarisation behaviour of pure iron (used as a model system) in an aqueous environment was calculated adopting a finite element approach and was compared to the experimental results. The corrosion system consists of three parallel electrochemical reactions: the oxygen reduction reaction (ORR), the hydrogen evolution react…
Bandgap lowering in mixed alloys of Cs2Ag(SbxBi1−x)Br6 double perovskite thin films
2020
Halide double perovskites have gained significant attention, owing to their composition of low-toxicity elements, stability in air and long charge-carrier lifetimes. However, most double perovskites, including Cs2AgBiBr6, have wide bandgaps, which limit photo conversion efficiencies. The bandgap can be reduced through hallowing with Sb3+, but Sb-rich alloys are difficult to synthesise due to the high formation energy of Cs2AgSbBr6, which itself has a wide bandgap. We develop a solution-based route to synthesis phase-pure Cs2Ag(SbxBi1-x)Br6 thin films, with the mixing parameter x continuous varying over the entire composition range. We reveal that the mixed alloys (x between 0.5 and 0.9) dem…
Efficient Hot Electron Transfer in Quantum Dot-Sensitized Mesoporous Oxides at Room Temperature
2018
Hot carrier cooling processes represent one of the major efficiency losses in solar energy conversion. Losses associated with cooling can in principle be circumvented if hot carrier extraction toward selective contacts is faster than hot carrier cooling in the absorber (in so-called hot carrier solar cells). Previous work has demonstrated the possibility of hot electron extraction in quantum dot (QD)-sensitized systems, in particular, at low temperatures. Here we demonstrate a room-temperature hot electron transfer (HET) with up to unity quantum efficiency in strongly coupled PbS quantum dot-sensitized mesoporous SnO2. We show that the HET efficiency is determined by a kinetic competition b…
Molecular polarizability of Scn, Cn and endohedral Scn@Cm clusters
2002
The interacting induced dipoles polarization model implemented in the program POLAR is used for the calculation of the molecular dipole-dipole polarizability . The method is tested with Sc1-Sc7, Sc12, Sc17, Sc74, C, C12, C60, C70, C82-fullerene, Sc@C60, Sc@C82, Sc2@C82, Sc3@C82, C1-C6, C10, C13, C16, C19, C22, C24, C42, C54, C84 and C96-graphite clusters. The polarizability is an important quantity for the identification of clusters with different numbers of atoms and even for the separation of isomers. The results for the polarizability are of the same order of magnitude as reference calculations performed with another program based on the same formulation. The bulk limit for the polarizab…