Interoperability in Multiscale Modeling of Nano-enabled Materials

The European Multi-scale Modelling Cluster is going to hold a workshop on Interoperability in Multiscale Modeling of Nano-enabled Materials 28th – 29th May 2015 at University of Jyväskylä, Finland. The workshop program has just been posted, and I look forward to exciting, wide-ranging and in-depth discussion about the way forward on topics such as materials modelling metadata, repositories, a harmonised approach to integration and multiscale modelling platform development and more… Hope to seen many folks there.

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Success Stories and Economic Impact of Materials Modelling

In the context of my work with the European Materials Modelling Council, I recently launched a survey to gather success stories and information about the economic impact of materials modelling. The survey aims to build on my previous report which was mainly based on a literature review.The survey is inspired by studies that have been done by IDC in the area of High Performance Computing, in particular their Innovation and ROI Awards. The results of their study show that even without absolutely complete information, a clear picture of the impact emerges as more and more cases are gathered.

Already ten organisations have taken part, and I am looking forward to the opportunity to discuss the initial findings at an international cooperation workshop on multiscale materials modelling organised by the European Commission in September.

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Success Stories of eminent research in ab-­initio calculations

A nice collection of success stories of ab-initio calculations in a range of applications from materials to biochemistry is available in the April 2014 Scientific Highlight published by the Psi-k community.

These success stories are complementary evidence of the wide ranging impact of the field described in my reports on Industry interactions of the Psi-k network as well as the Economic impact of molecular modelling.

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Industry interactions of the electronic structure research community in Europe

I recently carried out a survey on behalf of the Psi-k network of the European ab initio research community and the CECAM-UK-JCMaxwell Node. The full report can be accessed here, and below is an overview.

The report explores the interactions of the academic Psi-k community with industry and is based on a semi-quantitative survey and interviews of network members. The evidence is analysed in the context of a prior report on the economic impact of molecular modelling [i] as well as of a recent study into Science-to-Business (S-2-B) collaborations [ii] in general.

Pertinent findings of the economic impact report were that the dominant electronic structure method, Density Functional Theory (DFT), is the most widely accepted ‘molecular modelling’ method and that it has become established in the electronics industry. Also of significance are the more than average growth in the number of patents which include DFT, and the growing interest in the potential of modelling in a wider circle of researchers in industry.

The S-2-B study [ii] emphasized 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.

All Psi-k board, working group and advisory group members, a total of about 120 people were invited to take part in the study, and 40 people responded, representing more than 400 scientists from 33 different institutions in 12 European countries. While it is acknowledged that this group will to some extent pre-select those with industry collaborations, the result that 90% of respondents work with industry is still significant. Main industry sectors of the collaborators are materials, electronics, automotive and aerospace and software. Density functional theory is almost always used in industry collaborations but classical and higher level theory also feature strongly.

It was noted that the Psi-k network represents some of the most widely used electronic structure codes in the world.  In fact, all electronic structure codes available in the leading commercial packages originate from Europe and are used at a few hundred industrial sites worldwide.

Psi-k groups that work with industry collaborate on average with 2-3 companies, typically on a long term basis. It is interesting that small groups are just as likely to collaborate with industry as larger ones, and also with roughly the same number of companies. There is however a correlation between the number of collaborating companies and the number of alumni in industry positions, which is consistent with the observation of the S-2-B study that the role of the PI and the depth of the relationship are the dominant factors.

Considering the different forms of interactions, informal interactions dominated, followed by collaborative projects, consultancies and training. Collaborative projects were reported by 75% of respondents with on average one such project per team per year. Nearly 60% of respondents had consultancy and contract research projects, with an average of one such engagement per research team every 1-2 years.  Training was least frequent but still more than 40% of respondents had training interactions in the last three years.

The main drivers for industry to collaborate are seen to be 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, despite a clear ROI, 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. Similarly, electronic structure calculations helped to scrutinize certain concepts or aspects of engineering models. Less frequently so far seems to be the determination of input parameters for these models. However, the ability of simulations to screen a large number of systems, which would be prohibitively expensive if done experimentally, also plays an important role.

The above evidence and mechanisms of success indicate that the Psi-k network is largely in line with S-2-B collaborations in general, for example in terms of the relationships, importance of PI and the typical ‘soft’ measures of success.

On the other hand we can also see significant opportunities for further improvement. There is sincere interest as well as unmet need in industry.  On the one hand, the gap between industry requirements and what can be delivered by today’s theories and simulations is widely acknowledged. On the other hand, there is plenty of evidence that important and impactful topics can be addressed with current methods. However it takes a lot of time, effort and translation skills to identify and act upon these. Despite some activities by the network to further the exchange with industrial research, there is still too little common ground in terms of interactions, interests and language to develop the personal relationships that were found to be crucial for engagements between academics and industry.

However, we see evidence of successful mechanisms that can be built upon. These include utilising multiscale modelling approaches as not only a scientific endeavour but also as an opportunity to build a bridge in terms of communication and relationships. Also, relationships with industry at the level of Ph.D. training seems to be an effective mechanisms not only to train scientists with the relevant skills and understanding but also to build long term relationships between the academic centres and industry. Similarly, centres of excellence that are by their nature set up with industry involvement provide visibility and help to build relationships, although with the proviso [ii] that the single investigator can be the critical determinant.


[i] Goldbeck, G. The economic impact of molecular modelling. Goldbeck Consulting Limited, Available via https://gerhardgoldbeck.wordpress.com/2012/07/10/the-economic-impact-of-molecular-modelling-of-chemicals-and-materials/ (2012).

[ii] Boehm, D. N. & Hogan, T. Science-to-Business collaborations: A science-to-business marketing perspective on scientific knowledge commercialization. Industrial Marketing Management 42, 564–579 (2013).

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The economic impact of molecular modelling of chemicals and materials

Here is the executive summary of an extensive report from Goldbeck Consulting which is available here (The economic impact of modelling) or by request from info@goldbeck-consulting.com.

The evidence for economic impact of molecular modelling of chemicals and materials is investigated, including the mechanisms by which impact is achieved and how it is measured.

Broadly following a model of transmission from the research base via industry to the consumer, the impact of modelling can be traced from (a) the authors of theories and models via (b) the users of modelling in science and engineering to (c) the research and development staff that utilise the information in the development of new products that benefit society at large.

The question is addressed to what extent molecular modelling is accepted as a mainstream tool that is useful, practical and accessible. A number of technology trends have contributed to increased applicability and acceptance in recent years, including

  • Much increased capabilities of hardware and software.
  • A convergence of actual technology scales with the scales that can be simulated by molecular modelling as a result of nanotechnology.
  • Improved know-how and a focus in industry on cases where molecular simulation works well.

The acceptance level still varies depending on method and application area, with quantum chemistry methods having the highest level of acceptance, and fields with a strong overlap of requirements and method capabilities such as electronics and catalysis reporting strong impact anecdotally and as measured by the size of the modelling community and the number of patents. The picture is somewhat more mixed in areas such as polymers and chemical engineering that rely more heavily on classical and mesoscale simulation methods.

A quantitative approach is attempted by considering available evidence of impact and transmission throughout the expanding circles of influence from the model author to the end product consumer.  As indicators of the research base and its ability to transfer knowledge, data about the number of publications, their growth and impact relative to other fields are discussed. Patents and the communities of users and interested ‘consumers’ of modelling results, as well as the size and growth of the software industry provide evidence for transmission of impact further into industry and product development. The return on investment due to industrial R&D process improvements is a measure of the contribution to value creation and justifies determining the macroeconomic impact of modelling as a proportion of the impact of related disciplines such as chemistry and high performance computing. Finally the integration of molecular modelling with workflows for engineered and formulated products provides a direct link to the end consumer.

Key evidence gathered in these areas includes:

  • 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.
  • There is preliminary evidence for a strong rise in the number of patents, also 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. A large user community has developed which is different from the original developer community, and there are more people in managerial and director positions with a background in modelling.
  • The software industry has emerged from a ‘hype cycle’ into a phase of sustained growth.
  • There is solid evidence for R&D process improvements that can be achieved by using modelling, with a return of investment in the range of 3:1 to 9:1.
  • The macroeconomic impact has been estimated on the basis of data for the contribution of chemistry research to the UK economy. The preliminary figures suggest a value add equivalent to 1% of GDP.
  • The integration with engineering workflows shows that molecular modelling forms a small but very important part of workflows that have produced very considerable returns on investment.
  • E-infrastructures such as high-throughput modelling, materials informatics systems and high performance computing act as multipliers of impact. Molecular modelling is estimated to account for about 6% of the impact generated from high performance computing.

Finally, a number of existing barriers to impact are discussed including deficiencies in some of the methods, software interoperability, usability and integration issues, the need for databases and informatics tools as well as further education and training. These issues notwithstanding, this review found strong and even quantifiable evidence for the impact of modelling from the research base to economic benefits.

We acknowledge financial support from the University of Cambridge in the production of this report.

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Nanotech going downstream

At the Techconnect Nanotech 2011 conference in Boston a couple of weeks ago, the emphasis was clearly on the ‘downstream’, i.e. realising the potential of nanotechnology in new and exciting products. I was impressed by the progress made at Nanocomp in manufacturing huge sheets and yarns from nanotubes for applications such as EMI shielding and heat straps. Having shared the lab with folks wondering how one could process this stuff in the nineties [1] the presentation brought it home how far the field has developed in the last 15 years.

Going from the large size applications to the small, Tom Russell presented the latest in his quest to reach addressable arrays of 10 tera-dots per square inch by self-assembly of block copolymers. A fascinating journey, from the enhanced ordering obtained by solvent annealing which gives grain sizes of about 20 micron (“not good enough”), lithography guided assembly (“still not good enough”), to spin coated and solvent annealed copolymer on faceted sapphire wafers, which eventually lead to cylinder phase perpendicular to the sapphire ridges with translational and orientational order persisting over centimetres! Looks like the next generations of memory devices is well on its way.

Big strides are also being made in catalysis. Nanostellar, who design new materials based on a so-called Rational Design Methodology which relies heavily on simulation, presented advances in diesel emission catalysts.  It was interesting to hear from CEO Pankaj Dhingra that their focus has changed from using modelling for wide range screening to a more focussed application on uncovering the key selection criteria within a more targeted phase space, in this case Strontium doped Lanthanum perovskites.

The downstream theme was also echoed in the modelling session. Apart from my talk about the ‘landscape’ of integration of atomistic simulation into engineering optimisation, which I’ll come to in another blog, Simon McGrother from CULGI highlighted some great successes of polymer and mesoscale modelling in product development.  Despite that, he made the point that these methods have still not reached the ‘democratization’ that was anticipated ten years ago. Based on the growth figures of the modelling community presented in my previous blog, I would actually dispute that. Nevertheless, the impact on ‘downstream’ development and products remains limited, and that’s where I agree with Simon.

On the other hand, the engineering simulation community is showing an interest in molecular modelling, as highlighted in a presentation by Carlos Alguin, Head of the Nanotechnology Group at Autodesk with some cool graphics based on the Maya software and Molecular Maya toolkit. Clearly, the ease of use of and interactivity their design tools and the superb visualization have much to offer the molecular modelling community. The question is though how we achieve further awareness and utilisation of materials modelling back in the engineering world.

[1] M.S.P Shaffer, X.F. Fan and A.H. Windle, Dispersion and packing of carbon nanotubes, Carbon, Vol. 36, No. 11, pp.1603-1612 (1998)

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