Senior Recital, October 30, 2021

Kemp Recital Hall October 30, 2021 Saturday Afternoon 2:00 p.m

Driving the Crystallization of Zeolites

[EN] The synthesis of zeolites with new structures and/or improved properties heavily relies on trial and error efforts that are not entirely blind, as the large empirical background accumulated for the last 7 decades can be, to some extent, rationalized and purposefully used to make new materials. The so-called structure-directing factors may be combined to promote (or frustrate) the crystallization of a particular structure. This personal account opens with the concept of geoinspiration, as suggested by Prof. Ruiz-Hitzky, and its application to zeolite synthesis. We then provide a concise overview of structure-direction in the synthesis of zeolites and detail examples, both new and from the literature, on how they can be combined to drive the crystallization towards (or away from) structures displaying particular features.Financial support by the Spanish Ministry of Economy and Competitiveness (MAT2015-71117-R and AGL2015-70235-C2-R) is acknowledged. P. 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This paper details a modeling and experimental assessment of the packaging process for a silicon carbide Schottky diode using pressure contacts. The work detailed in this paper is original, as it applies a combined electrothermomechanical modeling analysis to this packaging method supported by experimental validation. A key design objective for this packaging process is to identify suitable contact pad materials, heatsinks, and process variables such as clamping force to meet electrical, thermal, and reliability specifications. Molybdenum and aluminum graphite (ALG) have been identified as two suitable materials for the contact pads. Clamping forces ranging from 300 to 500 N and electric current ranging from 10 to 30 A have been investigated in terms of the resulting electrical and thermal contact resistances, temperatures, and stresses induced across the package. The performance of two heatsink designs with heat dissipation rates of 12893 and 4991 W/m2k has also been investigated. Both the modeling and initial experimental results detailed in this paper show that ALG provides better performance in terms of generating a lower average chip temperature. Both temperature and stress in the diode are predicted as a function of clamping force and load current. This will aid the packaging engineer to identify suitable process parameters to meet junction temperature requirements at different applied load currents

Electron-Photon Exchange-Correlation Approximation for QEDFT

Quantum-electrodynamical density-functional theory (QEDFT) provides a promising avenue for exploring complex light-matter interactions in optical cavities for real materials. Similar to conventional density-functional theory, the Kohn-Sham formulation of QEDFT needs approximations for the generally unknown exchange-correlation functional. In addition to the usual electron-electron exchange-correlation potential, an approximation for the electron-photon exchange-correlation potential is needed. A recent electron-photon exchange functional [C. Sch\"afer et al., Proc. Natl. Acad. Sci. USA, 118, e2110464118 (2021), https://www.pnas.org/doi/abs/10.1073/pnas.2110464118], derived from the equation of motion of the non-relativistic Pauli-Fierz Hamiltonian, shows robust performance in one-dimensional systems across weak- and strong-coupling regimes. Yet, its performance in reproducing electron densities in higher dimensions remains unexplored. Here we consider this QEDFT functional approximation from one to three-dimensional finite systems and across weak to strong light-matter couplings. The electron-photon exchange approximation provides excellent results in the ultra-strong-coupling regime. However, to ensure accuracy also in the weak-coupling regime across higher dimensions, we introduce a computationally efficient renormalization factor for the electron-photon exchange functional, which accounts for part of the electron-photon correlation contribution. These findings extend the applicability of photon-exchange-based functionals to realistic cavity-matter systems, fostering the field of cavity QED (quantum electrodynamics) materials engineering.Comment: 15 pages, 4 figure

A time-based Chern number in periodically-driven systems in the adiabatic limit

To define the topology of driven systems, recent works have proposed synthetic dimensions as a way to uncover the underlying parameter space of topological invariants. Using time as a synthetic dimension, together with a momentum dimension, gives access to a synthetic 2D Chern number. It is, however, still unclear how the synthetic 2D Chern number is related to the Chern number that is defined from a parametric variable that evolves with time. Here we show that in periodically driven systems in the adiabatic limit, the synthetic 2D Chern number is a multiple of the Chern number defined from the parametric variable. The synthetic 2D Chern number can thus be engineered via how the parametric variable evolves in its own space. We justify our claims by investigating Thouless pumping in two 1D tight-binding models, a three-site chain model and a two-1D-sliding-chains model. The present findings could be extended to higher dimensions and other periodically driven configurations.Comment: 6 pages, 4 figure

Enantioselective approach to indolizidine and quinolizidine scaffolds : application to the synthesis of peptide mimics

An enantioselective approach to substituted indolizidine and quinolizidine frameworks has been developed. Key steps of the synthesis are the enantioselective, palladium-catalyzed N-allylation of an imide, the nucleophilic allylation of an acyliminium ion and a ring closing metathesis. This general strategy has been applied to the synthesis of indolizidine peptide mimics, starting from a chiral imide derived from L-aspartic acid. It was observed that the preexisting stereogenic center of this substrate has a moderate influence on the stereoselectivity of the electrophilic allylation, which is mainly determined by the sense of chirality of the catalyst