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Category: case study

EMMC Case Study Kim Jelfs, Imperial College London

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EMMC and Kim Jelfs (Imperial College London) present the CASE STUDY

“Machine Learning for Organic Cage Property Prediction”

Interview of Kim Jelfs, Imperial College London
Writers: Alexandra Simperler and Gerhard Goldbeck (Goldbeck Consulting)

The case describes how they use machine learning to predict shape persistence and cavity size in porous organic cages.
Therefore, they created the largest computational database of these molecules comprising 63,472 cages, ….

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Support

This work has received funding via the EMMC-CSA project 
from the European Union‘s Horizon 2020 research and innovation programme
under Grant Agreement No 723867 

EMMC Case Study DOW

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EMMC and DOW present the CASE STUDY

Modelling Drop Impact Test of Flexible Pouches Made of Thin Polyethylene Films

Interview of Hein Koelman, Dow
Writers: Alexandra Simperler and Gerhard Goldbeck (Goldbeck Consulting)

The case is based on a market demand for novel and lightweight flexible food packaging replacing rigid forms of packaging, including rigid plastic, glass or metal. These “pouches” are indeed very lightweight and also do not take up much volume when disposed of. However, ….


Funding

This work has received funding via the EMMC-CSA project from the European Union‘s Horizon 2020 research and innovation programme
under Grant Agreement No 723867

EMMC Case Study Robert Bosch GmbH

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EMMC and Robert Bosch GmbH present the CASE STUDY

“Multi-length-scale modelling in ferroelectric Materials“

Interview of Dr. Alexander Konstandin, BOSCH
Writers: Davide Di Stefano (Granta Design) and Gerhard Goldbeck (Goldbeck Consulting)

 

thumbnail of EMMC_BOSCH_case_study_finalThe case study is based on Bosch’s contribution to the German public funded project “Multi-length-scale modelling of ferroelectric materials”.

It was presented at the MRS Fall Meeting 2009 (Boston, USA) and the Multiscale Materials Modeling Conference MMM 2010 (Freiburg, Germany).

The report on the project is available (in German) at the following link https://www.tib.eu/de/suchen/id/TIBKAT%3A651803438/Computergest%C3%BCtzte-Multiskalenmodellierungzur-virtuellen/.

 

 

 

 

                 

Funding

This work has received funding via the EMMC-CSA project
from the European Union‘s Horizon 2020 research and innovation programme
under Grant Agreement No 723867

EMMC Case Study SKF

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EMMC and SFK present the CASE STUDY

“Atomistic simulations of properties of lubricants”

Interview of Dr. Sebastián Echeverri Restrepo, SKF
Writers: Davide Di Stefano (Granta Design) and Gerhard Goldbeck (Goldbeck Consulting)

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The case study is based on the SKF’s work on atomistic simulations of properties of lubricants.

 

 

 

        

Funding

This work has received funding via the EMMC-CSA project
from the European Union‘s Horizon 2020 research and innovation programme
under Grant Agreement No 723867

EMMC Case Study JM

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EMMC and Johnson Matthey present the CASE STUDY

“Predicting the Oxygen-Binding Properties of Platinum Nanoparticle
Ensembles by Combining High-Precision Electron Microscopy and
Density Functional Theory”

Interview of Dr Misbah Sarwar, Johnson Matthey
Writers: Alexandra Simperler and Gerhard Goldbeck (both Goldbeck Consulting)

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The case is based on JM research into fuel-cell cathodes. It has been published in:
“Predicting the Oxygen-Binding Properties of Platinum Nanoparticle Ensembles by Combining High-Precision
Electron Microscopy and Density Functional Theory”, J. Aarons, L. Jones, A. Varambhia, K.E., MacArthur, D. Ozkaya, M. Sarwar,
C.-K. Skylaris, P.D. Nellist; Nano Lett. 17 (2017) 4003−4012, (DOI: 10.1021/acs.nanolett.6b04799)

 

 

              

Funding

This work has received funding via the EMMC-CSA project
from the European Union‘s Horizon 2020 research and innovation programme
under Grant Agreement No 723867

EMMC Case Study “Optimisation of manufacturing conditions for gas turbine rotating components”, RR

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EMMC and Rolls-Royce present the CASE STUDY

“Optimisation of manufacturing conditions for gas turbine rotating
components”

Interview of Dr Christos Argyrakis, Rolls-Royce
Writers: Alexandra Simperler and Gerhard Goldbeck (both Goldbeck Consulting)

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The case study is based on a project between Rolls-Royce and the University of Birmingham, “The development and application of a mean field precipitation kinetics model to the optimisation of manufacturing conditions for gas turbine rotating components”, which was presented at the 1st Annual Thermodynamics of Materials Symposium 2018 (Sheffield, UK).

 

 

 

 

 

          

Funding

This work has received funding via the EMMC-CSA project
from the European Union‘s Horizon 2020 research and innovation programme
under Grant Agreement No 723867

EMMC Case Study “First-principle simulations of electronic structure in semi crystalline polyethylene”, ABB

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EMMC and ABB present the CASE STUDY

“First-principle simulations of electronic structure in semi crystalline polyethylene”

Interview of Dr Mikael Unge, ABB
Writers: Alexandra Simperler and Gerhard Goldbeck (both Goldbeck Consulting)

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The case is based on ABB’s work in studying electrical insulation materials and their publication, which was a joint effort with KTH,
“First-principle simulations of electronic structure in semi crystalline polyethylene”, A. Moyassari, M. Unge, M. S. Hedenqvist, U. W. Gedde, and F. Nilsson; J.
Chem. Phys. 146 (2017) 204901 (DOI: 10.1063/1.4983650)

 

 

 

       

Funding

This work has received funding via the EMMC-CSA project
from the European Union‘s Horizon 2020 research and innovation programme
under Grant Agreement No 723867

 

 

EMMC Translation Case: SINTEF

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SINTEF is the largest independent research organization in Scandinavia (https://www.sintef.no/en/).

SINTEF is a  non-commercial organization, which supported the development of many companies via research and development in materials technology, applied chemistry, biotechnology, technology management, materials modelling and other fields.

The modelling and optimization of the flow and oxide skin behavior in hot dip galvanizing process for a SME are considered in this translation case. The SME was delivering the furnace to clients and the work was related to technology transfer to support the delivery of the furnaces. The translation activity has the aim to provide the concrete recommendations to improve the industrial process.

 

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EMMC Translation Case: IK4-TEKNIKER

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IK4-TEKNIKER (http://www.tekniker.es/en) is a research organization which main activity is focused on manufacturing. The organization covers four Research areas: Advanced Manufacturing, Surface Engineering, ICTs and Product Engineering.

IK4 – TEKNIKER is a private research organization which main mission is to enhance the positioning and competitiveness of clients through technology transfer. Hence, IK4 – TEKNIKER plays the role of Technology Transfer Institute in the framework of EMMC.

The focus of the industrial problem described in the translation case is the modelling of heat treatment processes on forged gears. Material characterization is the additional point of the translation process provided for a SME. The main application sectors of the client are Defence (Antiaircraft artillery) and Energy (Mobility and power generation and power management).

The translation case demonstrates the benefit for the client to establish a methodology based on modelling and material characterization to be applied for industrial components before the thermal treatment stages on their forged parts.

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EMMC Translation Case: Nanomatch

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Nanomatch is a Software Company (SME) located in Germany (http://www.nanomatch.de/). The Company provides predictive & parameter-free simulation tools for virtual materials design and computer based device optimization in organic electronics, implemented in a seamless workflow using electronic, atomistic, and continuum models.

The translation case describes the process of the integration of combining multiple models on the electronic, molecular and device scale into a seamless, predictive multi-scale workflow in industry.

Nanomatch used the multiscale approach, where information on the electronic scale (quantum mechanical computations of molecules) is transferred via the atomistic scale (molecular layers) to the device scale in four simulation steps.

The expected outcome of the translation process is the large-scale in-house application of state-of-the-art models by the client, in order to allow simulations on systems that include proprietary materials.

 

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