Projects: Modelling & Simulation

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Oct 2017

Design and simulation of efficient thermoelectric devices on the nanoscale

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The DEMETER project aims at designing and modeling new efficient thermoelectric devices at the nanoscale.

The project is divided in three parts or work packages. We will study vertical devices in the first part. These comprise van der Waals heterostructures -stacks of two-dimensional (2D) materials stacked together by van der Waals forces-, and hybrid 2D structures enclosing fullerenes. We propose the use of these materials to design nanoscale integrable and scalable thermoelectric devices. The objective is to find nanostructures where the phonon thermal conductance is suppressed at the interface between different materials while the electrical conductance and Seebeck coefficient are enhanced by the presence of high and asymmetric densities of states at the Fermi level. The synergetic combination of both phenomena enhances the thermoelectric figure of merit and hence the thermoelectric efficiency. We also wish to search here new 2D materials and exploit quantum interference effects as well as the spin degree of freedom by the use of fullerene variants.

In the second part we will study molecular junctions in horizontal geometries. Our materials of choice for the electrodes will be graphene. We will incorporate molecules by strong covalent bonding to the edges via peptide and carbon chemistry. We will also employ van der Waals bonding via extended planar anchor groups. We plan to explore quantum charge and spin phenomena as a function of external parameters such as gating, bias voltage and temperature. We expect here a reduction of the phonon thermal conductance, specially in case of physisorbed molecules, so we will assess their impact on the thermoelectric efficiency of the devices. We also wish to initiate research on the use of superconducting electrodes joining magnetic molecules to assess the interplay between topologically non-trivial junction states and thermoelectric properties.

In the third and final part we propose to develop further our recently released quantum transport code Gollum. Our goal is to fully describe all factors that affect the thermoelectric efficiency. (a) We will implement the calculation of phonon transport properties, which are necessary to thoroughly characterize thermoelectric efficiencies. As part of this development, we will design interfaces to empirical potentials codes such as LAMMPS or DL_POLY, that will allow us to calculate phonon conductances in large systems. (b) We will develop new approximations to include better non-equilibrum effects driven by a bias potential. (c) We will generalize our implementation of Coulomb blockade and Kondo physics to multi-orbital systems. (d) We will finalize our implementation of gauge (magnetic) fields.


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Oct 2017

Research group on Nanooncology

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The project scope includes the manufacture and characterization of oxide nanoparticles, the control of their size, shape, properties of aggregation and functionalization. The project aims to develop and characterize oxide nanoparticles that are able to penetrate tumor tissue effectively and selectively. In addition, it aims to optimize the therapeutic power of the nanoparticles. A strong effort will be put in the modeling of interactions between proteins in rder to identify what changes are the ones that trigger the metastatic process of adenocarcinoma of the pancreas.

The results of the group’s research can have a profound impact on cancer therapy, thanks to the development of Nanotechnology-based techniques that are much more specific and active in the elimination of tumor tissue and which are less toxic to healthy tissue. Potential advances in the use of nanotechnology for the treatment of cancer can only be
achieved through a fully multidisciplinary collaboration, since it requires deep experience in such such as physics, chemistry or oncology.


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