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International Workshop on Multiscale Modelling of Materials for Energy Conversion Applications

Nov 8 – 9, 2012
Athens, Greece
Europe/Athens timezone

Contribution List

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4. ATK: An open platform for atomic-scale modeling
Dr Kurt Stokbro (QuantumWise A/S)
11/8/12, 9:10 AM
Atomistix ToolKit (ATK) from QuantumWise is a platform for atomic-scale modeling that provides a user-friendly interface to a wide variety of state-of-the-art simulation codes, including DFT, tight-binding and classical potential methods developed by QuantumWise, as well as external software packages. The platform has a modular structure which allows for development of third-party plugins for...
2. Designing Nanoporous Materials for Hydrogen
Prof. George Froudakis (Department of Chemistry - University of Crete)
11/8/12, 9:55 AM
A Multi-Scale computational approach, combining both quantum and classical methods, is used for both, evaluating the hydrogen storage capacity of different materials ‘in silico’, and designing novel materials with enhanced storage capacity. Accurate ab-initio methods employed for investigating the nature of hydrogen interaction with different types of nanoporous materials, while Grand...
16. Multiscale modelling on petascale supercomputers
Andrew Emerson (CINECA Computer Centre)
11/8/12, 11:10 AM
The availability of High Performance Computing (HPC) has revolutionized many fields in science and engineering, allowing insights into phenomena which are not obtainable from experiment alone. However, using HPC facilities is daunting for many researchers who find that in order to exploit the resources effectively they must understand concepts of parallel computing and architectures,...
5. A service-oriented approach for multiscale materials modelling and current challenges
Dr Ivan Kondov (Kalrsruhe Institute of Technology)
11/8/12, 11:35 AM
Macroscopic effects in complex materials arise from physical phenomena on multiple length (from nano- through micrometer) and time (from femto- through microsecond) scales and therefore properties of such materials can be predicted accurately basing on the properties of the contained building blocks. This makes not only the physical description easier to understand but also computer...
7. Multiscale Modelling with High Performance Architechtures
Prof. Wolfgang Wenzel (Karlsruhe Institute of Technology)
11/8/12, 2:00 PM
I will give a brief overview of the goals and present status of the MMM@HPC project and its relation to applications and other activities in multiscale modelling and high-performance computing.
17. Divide-and-Conquer Learn-on-the-Fly: A Hybrid Quantum-Classical Approach for Simulating the Nanomechanical Properties of Metallic Systems
Jacek Dziedzic
11/8/12, 2:25 PM
Simulations performed with the molecular dynamics (MD) method constitute an important tool in the study of the mechanical properties of nanoscale systems. The MD method is classical in nature and its main limitations stem from the empirical nature of the employed potentials, whose functional form is postulated a priori, and from not taking the electronic effects explicitly into account. In...
15. A virtual scientific computational environment for mobile devices
Haneol Cho (Korea Institute of Science and Technology)
11/8/12, 2:50 PM
Until now all client computers for scientific computation has been limited to windows and Linux powered workstations which are connected High Performance Computers (used as servers). The virtual scientific computational environment will move scientific computation from the desktop clients to mobile clients. Virtual scientific environment and Virtual network communication application (virtual...
1. Challenges for in silico design of organic semiconductors for photovoltaic applications
Dr Denis Andrienko (Max Planck Institute for Polymer Research)
11/8/12, 3:40 PM
Interest in the field of organic electronics is largely provoked by the possibility to fine-tune properties of organic semiconductors by varying their chemical structure. Often, compound design is solely guided by chemical intuition, even though material development would benefit from more rigorous structure-property relationships, which link the chemical structure, material morphology and...
18. Modelling Charge Transfer States in Organic Photovoltaics
Sheridan Few
11/8/12, 4:25 PM
Recently, much attention has been paid to the formation of charge transfer (CT) states at the donor : acceptor interface in organic photovoltaic materials, and to their role in charge pair generation.1 However, until now few theoretical studies have addressed the electronic properties of CT states in detail. In this work, we use density functional theory (DFT) methods to study the energies and...
19. Nanoscale materials and electronic transport: from ballistic to hopping approaches
Velimir Meded
11/8/12, 4:50 PM
To support accelerating materials development cycles we have developed simulation approaches for de-novo characterisation and optimisation of materials and device properties with nanoscale constituents. In recent years we have developed simulation methods that describe the conformation and electronic properties of materials built on the basis of well-defined nanoscale constituents. We have...
21. Efficient scheme for modeling of disordered morphologies in organic semiconductors
Denis Danilov
11/8/12, 5:15 PM
Organic light emitting diodes (OLEDs) are typically fabricated by vapor deposition or solution processing of organic charge-transport and emitter materials. The typical resulting morphology of the material is an amorphous film. Because of localization, charge transport in the disordered materials takes place by hopping of charge carriers from one molecule to another. As a consequence, the...
25. Multiscale Modelling of Charge Transport in High mobility molecular semiconductor
Florian Steiner
11/8/12, 5:25 PM
Recently, much attention has been paid to charge transport of high mobility molecular semiconductors [1]. Solution processed 6,13-bis(triisopropylsilyl ethynyl)- pentacene (TIPS-P) field effect transistors (FET) showed mobilities of up to 4.6 cm2/Vs [2] which is close to the performance of inorganic semiconductors. Until now most of the theoretical effort has been spent on a better...
24. tba
Angela Poschlad (Karlsruhe Institute of Technology)
11/8/12, 5:35 PM
23. Improving the scaling of the BigDFT electronic structure code
Laura Ratcliff (CEA Grenoble)
11/8/12, 5:45 PM
The fact that wavelets exhibit at the same time orthogonality and compact support makes them an ideal candidate basis set for O(N) calculations where one has to deal with localized quantities. We are currently implementing a new approach to O(N) DFT using Daubechies wavelets as an underlying basis set. The KS orbitals are expressed via an intermediate basis set which we call trace minimizing...
22. BigDFT GridBean within the UNICORE framework, a component for fully automated workflows
Frederic Bonnet
11/8/12, 5:55 PM
Density functional theory (DFT) is the fundamental theory used to describe the quantum laws that governs the interactions between atoms and molecules within a molecular system. Realistic simulations requires a large amount of resources, which most often exceed the available resources given at a local site. These simulations belong to a certain class of High Performance Computing (HPC) and can...
20. Organic Semiconductors For Advanced Electronics”Detailed atomistic simulations of the semi-crystalline nature of Regioregular Poly-3Hexyl-Thiophene (Rr-P3HT)
Orestis Alexiadis
11/8/12, 6:05 PM
We investigate the assembling and structure of regioregular poly-3-hexylthiophene (Rr-P3HT) chains using classical molecular dynamics simulations. Taking into account recent experimental findings that give evidence to a semicrystalline ordering of the P3HT system where crystalline lamellae are periodically separated by interlamellar amorphous zones we have carried out detailed atomistic...
3. Modeling of Electrochemical Interfaces in Polymer Electrolyte Fuel Cells
Dr Kourosh Malek (National Research Council of Canada (NRC) and Simon Fraser University, Canada)
11/9/12, 9:00 AM
The deployment of cost-competitive, highly efficient, and environmentally benign energy conversion and storage technologies is a major global challenge. In spite of excellent technological prospects, commercialization of advanced electrochemical energy systems, such as Polymer Electrolyte Fuel Cells (PEFCs) and metal-air batteries in transportation, electronics, and stationary power generation...
10. Impact of the Interface Electrochemistry on the Li-Battery Performance: A first-step study towards multi-scale modeling
Dr Marie-Liesse Doublet (Institut Charles GERHARDT)
11/9/12, 9:45 AM
Li-Ion batteries have become indispensable in the field of portable electronics and hybrid electric vehicles. If their high energy density is a major asset, their life and reliability are still inadequate to respond favorably to industry specifications to which they are subject. Understanding the degradation modes of the different elements of a Li-Ion battery is now one of the major objectives...
6. Top-down and bottom-up modeling paradigms for the simulation of batteries and supercapacitors
Prof. Alejandro A. Franco (CEA-LITEN)
11/9/12, 11:00 AM
Electrochemical devices for electric energy storage, such as lithium ion batteries, lithium air batteries and super-capacitors, are expected to play an important role in the future widespread development of a sustainable energy network for a large diversity of applications. However, several technical challenges related to the materials chemical and structural properties as well as operation...
14. Calculations of the free energy of sII clathrate hydrates
Alexander Atamas (Radboud University Nijmegen)
11/9/12, 11:25 AM
Clathrate hydrates are of great technological interest because of their capacity to store gas at relatively high density. They are therefore considered as prospective candidates for hydrogen storage materials. Extreme pressures are required to form stable pure hydrogen clathrate hydrates, which makes it impractical to use pure hydrogen clathrates in technological applications. However, the...
9. Modeling Dye-Sensitized Solar Cells from First Principles: Understanding the mechanism, improving the efficiency
Dr Filippo De Angelis (CNR-ISTM)
11/9/12, 2:00 PM
We present computer simulations on the fundamental constituents of Dye-sensitized solar cells (DSCs) and their interactions at the respective molecular/solid/liquid interfaces. Predictive dye design and modeling of realistic semiconductor (TiO2, ZnO) nanostructures enables us to investigate the structural, electronic and optical properties of dyes adsorbed onto semiconductor surfaces by means...
11. Three-dimensional modelling of transport, injection and recombination in organic light-emitting diodes
J.J.M. van der Holst (Universite de Mons)
11/9/12, 2:45 PM
Charge transport in organic semiconductors can be described by hopping of charge carriers between localized states. The energetic disorder present in those organic semiconductors leads to the percolation of charge carriers, resulting in an inhomogeneous filamentary three-dimensional current density. We present a complete Monte Carlo modelling study of charge transport, injection and...
12. Modeling of lateral hole diffusion on dye sensitized metal oxide monolayer.
Valerie Vaissier (Imperial College London)
11/9/12, 3:10 PM
In Dye Sensitized Solar Cells (DSSC), photocurrent generation results from electron injection into a nanocrystalline oxide electrode from a photo-oxidized dye molecule adsorbed on to the oxide surface while the dye is normally regenerated by a Hole Transporting Medium (HTM). In an alternative mechanism, the dye may be regenerated through the lateral transport of holes between dye molecules on...
13. Microstructural Characterisation and Modelling of Organic Photovoltaic Materials
Anne Guilbert (Imperial College London)
11/9/12, 3:35 PM
Nowadays, the best performing designs of organic solar cell are based on blend films of a conjugated polymer and a fullerene derivative. The best studied example is the blend of poly(3-hexylthiophene-2,5-diyl) (P3HT) as the donor and [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) as the acceptor. The performance of such devices is strongly related to the blend microstructure. The best...
8. Closing remarks
Energy conversion: photovoltaics, dye-sensitized cells
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