Resources
An overview and links to resources, publications and reports
Please contact us to request any of the reports or to ask for further information.
Maturity and Impact
Strategies for industry to engage in materials modelling
A White Paper providing background and methodology of how to integrate materials modelling into R&D for maximum business impact. In includes maturity assessment and tools for impact analysis and benefits management.
Materials Modelling Maturity Survey
The survey serves as a self-assessment tool for determining the maturity levels of materials modelling adoption and use within an organisation. Results can be compared with average industry results reported in the Strategies for industry to engage in materials modelling White Paper.
The Economic Impact of Materials Modelling
A study investigating how materials modelling impacts industrial research and innovation, competitiveness and profitability, including qualitative and quantitative performance indicators based on a survey of industrial users of materials modelling. The strong ROI found in previous studies has been confirmed.
Industry Case Studies: combining discrete and continuum modelling to address industrial R&D challenges
A set of four case studies demonstrate how industrial R&D problems have been addressed by the integration of different types of materials models and what technical and technological benefits and business impacts were achieved as a result. The case studies cover a diverse set of applications and industries, including chemical processing (Covestro), discovery of new functional materials (IMRA Europe), additive manufacturing of engine parts (MTU Aero Engines) and magnetic hard drive materials (Seagate)
The Economic Impact of Molecular Modelling
The evidence for economic impact of molecular modelling of chemicals and materials has been reviewed, including the mechanisms by which impact is achieved and how it is measured. Key findings include:
- The number of publications in modelling and simulation has been growing more strongly than the science average and has a citation impact considerably above the average.
- The number of patents involving molecular modelling is increasing as a proportion of the number of patents within the respective fields.
- The number of people involved with modelling has been growing strongly for more than a decade.
- There is solid evidence for a return of investment (ROI) in the range of 3:1 to 9:1.
- Molecular modelling is estimated to yield a macroeconomic value add equivalent to 1% of GDP
Industry Interactions of the Electronic Structure Research Community in Europe (2014)
A survey of the interactions of the academic Psi-k community highlights the key role of the Principal Investigator (PI) in establishing and maintaining a satisfactory relationship, and the importance to industry of ‘soft’ objectives relative to outcomes with hard metrics. The main drivers for industry to collaborate are the expertise of the PI and access to new ideas and insights. As measures of success, new insights dominate followed by achieving breakthroughs in R&D. On the other hand, cost saving is not generally the driver for collaborations. Impact was often achieved by unveiling mechanisms that could explain observations on a fundamental level and that had previously not been known or properly understood. The new insights thereby helped to overcome long standing misconceptions, leading to a completely new way of thinking and research direction.
Insights
Materials Modelling and Informatics Software Market
This market research report updates our 2020 study of the materials modelling software market and extends the scope to include the field of materials informatics, including data content, data and information management as well as AI/ML based solutions. We also introduce the nascent market in quantum-computing solutions for computational chemistry. The overall market size of materials modelling and informatics software in 2022 is estimated to be €659m, broken down into €383m for continuum materials modelling, €120m for discrete materials modelling and €156m for materials informatics.
Digital marketplaces and their value for the materials modelling ecosystem
Digital marketplaces are becoming crucial in orchestrating R&D that works in a complex ecosystem, ensure that a wider range of stakeholders and involved and that industry can access emerging developments from academia more readily. The paper discusses the emergence of marketplaces in general and provides successful examples of marketplaces in R&D outsourcing, materials expertise, data and simulations. Emerging marketplaces in materials modelling based on the EU H2020 MarketPlace and VIMMP projects are introduced.
Business Models of R&D Digital Marketplaces
The report is based on a workshop which brought businesses and EU projects together to discuss digital marketplace business opportunities in the materials science space. Established and emerging marketplaces as well as inverstor views were represented. Business models included supplier listing fees in exchange for market insights based on user data, contract commissions and simple end user payment options, depending on the tradeable items (materials data, modelling as a service, experts etc).
Open Innovation Environments and their Importance in Materials Modelling and Materials Characterisation
Together with partners from the European H2020 OYSTER Open Innovation Environment (OIE) project, we put together a White Paper with some historical context to the development of Open Innovation and make the case that OIE and similar platform technologies are key enablers of open innovation in complex research fields such as materials science. They provide possibilities for participating in a wider Innovation Network Ecosystem involving all stakeholders from citizen to corporation.
Business models and sustainability for materials modelling software
A White Paper providing background of the materials modelling software market and a discussion of business models currently used in the industry, based on a number of interviews as well as workshops. It elaborates on attributes of software sustainment (Users and Communities, Software Development, Product Management, Revenue Generation) for materials modelling software.
The scientific software industry: a general overview
The report provides an overview of the scientific software industry, its sectors, drivers, requirements and business models, and in particular addresses the structure of the software industry and its in-house and collaborative software development, routes to market, e.g. via software houses or direct licensing into specific industries, commercialisation requirements (standards, IP ownership, licensing schemes) as well as warranty and liability issues.
Translation
Translation in Materials Modelling – Process and Progress
The White Paper discusses how industrial users (Clients) can benefit from a systematic process that covers translating an industrial need/challenge into a solution by means of materials modelling and simulation tools. The experts that performs this process are called Translators in Materials Modelling. They often act as a team and propose assistance and consulting for companies. Translators can be either academics, software owners, independent consultants, modellers or code developers with the relevant expertise, and even be employees of the Client company.
The EMMC Translation concept for materials modelling was collaboratively developed by engaged European Stakeholders from industry and academia in a bottom-up approach facilitated by the European Union and the EMMC within the EMMC-CSA project. The aim of the Translators Guide is providing Translators with an (orientation) basis which they may follow in an agile and personalised way, to facilitate and safeguard a successful and efficient mutually agreed workflow (course of action) in an industrially oriented modelling project.
In the current contribution, we aim to further contextualise the Translators Guide with Translation scenarios that have evolved since the EMMC-CSA project ended in 2019. The interdisciplinary team of authors will give an outlook focussing on tools under development, opportunities upon maturing (learning by doing) and challenges from diversification that we expect to manifest in the 2020s.
Standardised documentation and Ontology
Elementary Multiperspective Material Ontology (EMMO)
EMMO provides a semantic reference framework for the applied sciences, including materials and manufacturing. EMMO is developed and distributed with a Creative Commons licence.
A Reference Language and Ontology for Materials Modelling and Interoperability
This paper was provides a high level overview and given at the 2019 NAFEMS World Congress in Quebec Canada
MODA: Materials Modelling Documentation Standard
A classification and vocabulary for the field of materials modelling serves to bring together a wide range of communities and sub-disciplines in a common framework. On that basis, simulations can be documented using a standard template. If used widely in reports and publications, it aids communication across boundaries and ensures that key information is not missed out. The result of this endeavour by a large community was the CEN Workshop Agreement: Materials modelling – Terminology, classification and metadata to establish a reference terminology for materials modelling. The workshop was chaired by Goldbeck Consulting.
CHADA: Materials Characterisation Documentation Standard
The materials characterisation field consists of many communities with different terminologies, which typically focus on specific application domains and on types of characterisation methods. In order to better support applications to industrial problems an interdisciplinary approach among these fields and communities is required. Experts from a wide range of fields got together and elaborated the Materials characterisation terminology, metadata, classification and documentation standard in a CEN Workshop Agreement, co-chaired by Goldbeck Consulting.
Applications
Simulation and optimisation of composite materials and products
Esteco Technical Focus article providing and overview of the field and case examples.
Optimised Workflows for Composite Design
Improving the efficiency of complex material design and optimization; increasing the performance of composite parts and tuning the final property profile. Gerhard Goldbeck (Goldbeck Consulting), Jan Seyfarth, Benoit Bidaine (e-Xstream Engineering), Danilo Di Stefano (ESTECO SpA). Enginsoft Newsletter Year 9 (3), p 14 (2012)
Optimisation in Composite Materials Modelling and Simulation
White Paper by Danilo Di Stefano (ESTECO Spa) and Gerhard Goldbeck (2012)
Polymer Graphene Composites Case Study
This case study demonstrates how the thermal conductivity of polymer matrix is modified by adding graphene sheets. In particular, the study considers the effect of dispersion and aggregation of graphene sheets on thermal conductivity. The case study is the result of a collaboration with JSOL and e-Xstream engineering, combining the capabilities of the J-OCTA and Digimat-FE softwares in a multiscale workflow.
Solid Form Informatics for pharmaceuticals and agrochemicals: Knowledge-based substance development and risk assessment.
Gerhard Goldbeck (Goldbeck Consulting Ltd), Elna Pidcock and Colin Groom (CCDC) (2011)
The White Paper introduces a knowledge based approach to improving effectiveness, quality and risk assessment in the development of solid formulations of drugs, agrochemicals and molecular materials.
Industrial Applications of Molecular Simulations
Marc Meunier (Ed.), Foreword by Gerhard Goldbeck (pp iX-Xi, see ‘look inside’), Nov 2011.
The field of quantum and molecular simulations has experienced strong growth since the time of the early software packages. A recent study, showed a large increase in the number of people publishing papers based on ab initio methods from about 3,000 in 1991 to roughly 20,000 in 2009, with particularly strong growth in East Asia. Looking to the future, the question remains as to how these methods can be further integrated into the R&D value chain, bridging the gap from engineering to manufacturing.
Roadmaps and Research Policy
EMMC Roadmap
The EMMC Roadmap for Materials Modelling and Digitalisation of the Materials Sciences defines a path forward for materials modelling and digitalisation of materials sciences. It is the culmination of five years of knowledge‐ and experience‐gathering, by the EMMC, on the needs of European materials industry in the modelling field. The EMMC Roadmap acknowledges the significant progress that has been made over the past years, but equally identifies gaps, and provides direction for achieving the ultimate vision of: having an agile European materials industry with intelligent enterprises that maximise and integrate the utility of digital materials sciences knowledge
Towards a Roadmap for Engineering and Upscaling
A discussion document of key topics for Engineering & Upscaling. It summarises findings from a Cluster of European FP7 projects and identifies barriers, requirements and potential actions for taking research outcomes to commercialisation.
Materials Modelling: Where do we want to go?
The first report of the European Materials Modeling Council. It is part of the development of a European Commission Policy for Advanced Materials and Nanotechnology Modelling, Simulation and Design. The report was put together with the support of Goldbeck Consulting in the context of a one day meeting of stakeholders from the EU’s materials modelling community held in Brussels on 27th February 2014.