Interactions and superconductivity in heavily doped MoS2

We analyze the microscopic origin and the physical properties of the superconducting phase recently observed in MoS$_2$. We show how the combination of the valley structure of the conduction band, the density dependence of the screening of the long range Coulomb interactions, the short range electronic repulsion, and the relative weakness of the electron-phonon interactions, makes possible the existence of a phase where the superconducting order parameter has opposite signs in different valleys, resembling the superconductivity found in the pnictides and cuprates

Quantum walk on the line as an interference phenomenon

Published versio

Semiempirical Modeling of Reset Transitions in Unipolar Resistive-Switching based Memristors

We have measured the transition process from the high to low resistivity states, i.e., the reset process of resistive switching based memristors based on Ni/HfO2/Si-n+ structures, and have also developed an analytical model for their electrical characteristics. When the characteristic curves are plotted in the current-voltage (I-V) domain a high variability is observed. In spite of that, when the same curves are plotted in the charge-flux domain (Q-phi), they can be described by a simple model containing only three parameters: the charge (Qrst) and the flux (rst) at the reset point, and an exponent, n, relating the charge and the flux before the reset transition. The three parameters can be easily extracted from the Q-phi plots. There is a strong correlation between these three parameters, the origin of which is still under study

DFT modeling of the adsorption of trimethylphosphine oxide at the internal and external surfaces of zeolite MFI

The characterization of the acidity of zeolites allows a direct correlation with their catalytic activity. To this end, probe molecules are utilized to obtain a ranking of acid strengths. Trimethylphosphine oxide (TMPO) is a widely used probe molecule, which allows the sensing of solid acids by using 31P NMR. We have performed calculations based on the density functional theory to investigate the Brønsted acid (BA) sites in zeolite MFI by adsorbing TMPO as a probe molecule. We have considered the substitution of silicon at the T2 site by aluminum, both at the internal cavity and at the external surface. The different acid strengths observed in the zeolite MFI when probed by TMPO (very strong, strong, and weak) may depend on the basicity of the centers sharing the acid proton. If the proton lies between the TMPO and one of the framework oxygen atoms binding the Al, the acidity is strong. When the framework oxygen atom is not directly binding the Al, it is less basic and a shortening of the TMPO–H distance is observed, causing an acid response of very strong. Finally, if two TMPO molecules share the proton, the TMPO–H distance elongates, rendering a weak acid character

Comparative analysis of rigidity across protein families

We present a comparative study in which 'pebble game' rigidity analysis is applied to multiple protein crystal structures, for each of six different protein families. We find that the main-chain rigidity of a protein structure at a given hydrogen bond energy cutoff is quite sensitive to small structural variations, and conclude that the hydrogen bond constraints in rigidity analysis should be chosen so as to form and test specific hypotheses about the rigidity of a particular protein. Our comparative approach highlights two different characteristic patterns ('sudden' or 'gradual') for protein rigidity loss as constraints are removed, in line with recent results on the rigidity transitions of glassy networks

Vacuum Polarization and Dynamical Chiral Symmetry Breaking: Phase Diagram of QED with Four-Fermion Contact Interaction

We study chiral symmetry breaking for fundamental charged fermions coupled electromagnetically to photons with the inclusion of four-fermion contact self-interaction term. We employ multiplicatively renormalizable models for the photon dressing function and the electron-photon vertex which minimally ensures mass anomalous dimension = 1. Vacuum polarization screens the interaction strength. Consequently, the pattern of dynamical mass generation for fermions is characterized by a critical number of massless fermion flavors above which chiral symmetry is restored. This effect is in diametrical opposition to the existence of criticality for the minimum interaction strength necessary to break chiral symmetry dynamically. The presence of virtual fermions dictates the nature of phase transition. Miransky scaling laws for the electromagnetic interaction strength and the four-fermion coupling, observed for quenched QED, are replaced by a mean-field power law behavior corresponding to a second order phase transition. These results are derived analytically by employing the bifurcation analysis, and are later confirmed numerically by solving the original non-linearized gap equation. A three dimensional critical surface is drawn to clearly depict the interplay of the relative strengths of interactions and number of flavors to separate the two phases. We also compute the beta-function and observe that it has ultraviolet fixed point. The power law part of the momentum dependence, describing the mass function, reproduces the quenched limit trivially. We also comment on the continuum limit and the triviality of QED.Comment: 9 pages, 10 figure

Density functional theory study of the zeolite-mediated tautomerization of phenol and catechol

Because the structure of lignin consists mostly of inter-linked phenolic monomers, its conversion into more valuable chemicals may benefit from isomerization processes that alter the electronic structure of the aromatic rings. The tautomerization of phenolic-type compounds changes the hybridization from sp2 to sp3 of the carbon atom at the ortho position, which disables the aromaticity and facilitates the subsequent hydrogenation process. Here, we have performed a Density Functional Theory study of the tautomerization of phenol and catechol at the external surface of zeolite MFI. The tautomerization starts with the adsorption of the molecule on three-coordinated Lewis acid sites, followed by the dissociation of the phenolic hydroxyl group, with the transfer of the proton to the zeolite framework. The rotation of the deprotonated molecule enables a more favourable orientation for the back-transfer of the proton to the carbon atom at the ortho position. The energy barriers of the process are smaller than 55 kJ/mol, suggesting that this transformation is easily accessible under standard reaction conditions