Search results for "semi-empirical"
showing 10 items of 15 documents
The Basics of Nuclear Chemistry and Radiochemistry: An Introduction to Nuclear Transformations and Radioactive Emissions
2019
Radiopharmaceutical chemistry and nuclear medicine make use of radioactive elements and compounds labeled with them. This chapter describes the fundamentals of radioactivity in the context of life sciences. It addresses principal questions such as: What is the composition of an atomic nucleus and what are the forces which hold nucleons bound within the nucleus? Even so, some nuclei are stable, and many others are not—why? The fate of unstable nuclei is transforming into more stable nucleon configurations—but what are the basic pathways to do so? What’s going on inside the nucleus? What are the energetics and velocities of these transformations? And finally, the various changes inside the nu…
Modelling of thermo-chemical properties over the sub-solidus MgO–FeO binary, as a function of iron spin configuration, composition and temperature
2014
Thermo-chemical properties and T–X phase relations diagram of the (Mg,Fe)O solid solution are modelled using mixing Helmholtz energy, ΔF(T,x)mixing, calculated by quantum mechanical and semi-empirical techniques. The sub-solidus MgO–FeO binary has been explored as a function of composition, with iron either in high-spin (HS) or low-spin (LS) configuration. Only the HS model provides physically sound results at room pressure, yielding a correct trend of cell edge versus composition, whereas LS’s issues are at variance with observations. Mixing Helmholtz energy has been parametrized by the following relationship: ΔF(T,x)mixing = x × y × [U0(T) + U1(T) × (x – y) + U2(T) × (x − y)2]−T × S(x,y)c…
A semi-empirical multipurpose steady-state model of a fuel cell for household appliances
2013
In this paper, a multipurpose model of a proton exchange membrane fuel cell for household appliances is proposed. According to a conventional mathematical approach, the proposed model is derived from the physical and electro-chemical equations that rule the fuel cell behaviour. Differently from existing models, a parametric analysis is carried out and a few tunable parameters are accurately selected and identified. Furthermore, this paper proposes an innovative technique of unique model architecture which enables the designer to solve by himself the trade-off between complexity and accuracy on the basis of the specific applications. Three different choices could be performed by the designer…
Fission barriers of doubly charged silver clusters
1999
The monomer evaporation energies and fission barriers of doubly charged silver cluster ions in the size range 9≤n≤25 are measured by collision induced dissociation. They are compared to the dissociation energies of singly charged silver clusters. A macroscopic liquid drop model combined with empirical microscopic corrections successfully describes the measured fission barriers.
Band Gap Modeling of Different Ternary and Quaternary Alumina Garnet Phases Y3(AlXGa1-X)5O12 (YAGG) and Lu3(AlXGa1-X)5O12 (LuAGG). A Semiempirical Ap…
2022
A further generalization to quaternary oxide systems of the modeling equation of optical band gap values, based on the semiempirical correlation between the differences in the electronegativity of oxygen and the average cationic electronegativity, proposed some years ago, has been carried out by expanding the approach recently employed for ternary mixed oxides. The choice of oxide polymorphs and their influence on the fitting procedure of an experimental data set is evidenced by a detailed discussion of the fitting process of the literature's experimental band gap data pertaining two quaternary oxide systems of the garnet family, namely, Y3(AlxGa1-x)5O12 (YAGG) and Lu3(AlxGa1-x)5O12 (LuAGG)…
Molecular Rearrangement of an Aza-Scorpiand Macrocycle Induced by pH: A Computational Study †
2016
Rearrangements and their control are a hot topic in supramolecular chemistry due to the possibilities that these phenomena open in the design of synthetic receptors and molecular machines. Macrocycle aza-scorpiands constitute an interesting system that can reorganize their spatial structure depending on pH variations or the presence of metal cations. In this study, the relative stabilities of these conformations were predicted computationally by semi-empirical and density functional theory approximations, and the reorganization from closed to open conformations was simulated by using the Monte Carlo multiple minimum method Financial support by the Spanish Ministerio de Economía y Competitiv…
Stability limits of elemental 2D metals in graphene pores
2019
Two-dimensional (2D) materials can be used as stabilizing templates for exotic nanostructures, including pore-stabilized, free-standing patches of elemental metal monolayers. Although these patches represent metal clusters under extreme conditions and are thus bound for investigations, they are poorly understood as their energetic stability trends and the most promising elements remain unknown. Here, using density-functional theory simulations and liquid drop model to explore the properties of 45 elemental metal candidates, we identify metals that enable the largest and most stable patches. Simulations show that pores can stabilize patches up to $\sim 8$ nm$^2$ areas and that the most promi…
Clustering effects inCr48composite nuclei produced via theMg24+Mg24reaction
2016
The nuclear properties of $^{48}\mathrm{Cr}$ composite $\ensuremath{\alpha}$-like nuclei produced at 60 MeV of excitation energy via the $^{24}\mathrm{Mg}+^{24}\mathrm{Mg}$ reaction were investigated. This excitation energy corresponds to a resonance with a narrow width (170 keV) observed in the elastic and inelastic channels, which was interpreted as a highly deformed state. To gain insight on the deformation of this state exclusive measurements of light charged particles were carried out with $8\ensuremath{\pi}\mathrm{LP}$ apparatus at Laboratori Nazionali di Legnaro and compared to statistical model predictions. The measured of $\ensuremath{\alpha}$-particle energy spectra, $\ensuremath{…
Experimental dissociation energies of metal cluster dications and their interpretation in a liquid-drop model with empirical corrections
1999
The dissociation energies of doubly charged silver cluster ions in the size range $9l~nl~25$ are measured by multiple collision induced dissociation. They are compared to the dissociation energies of singly charged clusters. To this end, the latter are used to calculate shell corrections in a macroscopic-microscopic model. Good agreement between the resulting predictions of the dissociation energies of the doubly charged systems and the experimental values is found, which indicates the strong influence of electronic effects on the stability of small silver clusters.
SEGR in SiO${}_2$–Si$_3$N$_4$ Stacks
2014
Abstract. This work presents experimental Single Event Gate Rupture (SEGR) data for Metal–Insulator–Semiconductor (MIS) devices, where the gate dielectrics are made of stacked SiO2–Si3N4 structures. A semi-empirical model for predicting the critical gate voltage in these structures under heavy-ion exposure is first proposed. Then interrelationship between SEGR cross- section and heavy-ion induced energy deposition probability in thin dielectric layers is discussed. Qualitative connection between the energy deposition in the dielectric and the SEGR is proposed. peerReviewed