Porting Of Codes And Atomic Scale Configurations
Creators: name: , Celino
Publisher: name: Zenodo
Year: 2016
Subjects: geothermal energy
surface systems / generation

description: Computational materials modeling plays a crucial role in the design of devices for effcient low-cost energy generation and storage. The accuracy of predicted macroscopic quantities depends on which atomic-scale models are chosen and how they are implemented on large length and time scales. Despite the large demand of computer resources, materials modelling has a considerable impact in research and industry areas. For these reasons some key energy applications are used to develop a procedure to route the models toward HPC infrastructures and techniques. Inorganic and organic photovoltaics (PV), supercapacitors and batteries are applications where the knowledge of physical and chemical processes at the atomic-scale is recommended to better understand their macroscopic behaviour.

The general main objectives of WP3 are:<br>
To provide a set of computational routines for morphology, electronic structure and transport properties of energy-related materials for PV, batteries and supercapacitors;<br>
To set up a methodology for designing materials for PV, rechargeable batteries and supercapacitors with optimal energy conversion and storage capabilities;<br>
To demonstrate how the computing infrastructure can address challenging problems in the field of energy by focusing on their atomic scale origin.

In this respect, deliverable D3.1 concerns both the activities described in task T3.1 (Section 2) and those, described in task T3.2, already started but not yet concluded, concerning the atomic scale description of the materials (Section 3). Task 3.1 is devoted to the development of reliable atomic-scale models of materials to simulate key properties and chemical processes of interest in energy devices. ENEA, as reported in Subsection 2.1, has focused on the production of reliable atomic-scale structures<br>
of both amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H). Their characterization via quantum molecular dynamics (MD) has been performed in order to build a reliable interface with a crystalline structure (c-Si). The interface of a-Si with a crystalline surface (a-Si:H/c-Si) has been also characterized. CEA, as described in Subsection 2.2, developed and ported methods via charge analysis to facilitate the parametrization of the force fields using Density Functional Theory (DFT). This will be applied to organic molecules and also to batteries (interaction between graphite-like electrode and electrolyte). UBAH and Maison de la Simulation (CEA, CNRS), as described in Subsections 2.3 and 2.4, used classical MD and DFT methods to address bulk and nanostructural properties of new perovskite materials for solar cells alongside electrode and solid electrolyte materials to enhance their energy density. This work is linked up with complementary MD and classical DFT studies on supercapacitor materials at CNRS.
description: H2020
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