Share this post:
Think back to your chemistry 101 class where you were fumbling around with test-tubes and pipettes attempting to unlock the secrets of Nature. Such experiments were quick to construct and straightforward to complete.
However, real industrial chemical research is not so simple. Scientists need to perform a lot of complicated and laborious formulation chemistry experiments in order to design many of the ubiquitous products which we use daily.
But, what if the experimental chemist could test their hypothesis virtually, on a computer, without ever having to don a white coat and set foot in a laboratory. Could we also make setting up and running such complex computational experiments as easy as child’s play? Can we build a virtual chemistry set for the chemical formulation sector?
The industry vision for the UK chemical sector is to increase their gross value added contribution to the UK economy from 195 billion to 300 billion by 2030 (1). This target can only be achieved by developing better, faster and cheaper methods for designing formulated products. High Performance Computing (HPC) coupled with state-of-the-art modeling methods provide an approach to achieve these goals. However, building the tools is only half of the challenge. To truly impact an industry, such HPC tools need to be both accessible and available to industrial scientists.
In response to this challenge, IBM Research, in collaboration with colleagues at the Science Technology Facilities Council (STFC), are working to develop easy-to-use, reusable consumable computing applications. These applications allow experimental formulation scientists to automatically set up, deploy and complete complex virtual chemical experiments on cutting-edge IBM POWER® processors. The software allows experimental scientists to gain deep scientific insights into their formulations, optimise laboratory investigations and differentiate prospective premium products faster. They also serve as a virtual microscope, through which, one can examine the molecular level structure and phenomena of many everyday products which you can see on the shelves of your local supermarket.
The collaboration recently concluded an industry focus group where formulation scientists at some of Unilever’s Global R&D centers conducted a series of automated computational chemistry experiments via a user-friendly Apple iPad application. Scientists from IBM Research and STFC initially built three different types of computational chemistry experiments which Unilever then tested on a series of home or personal care products. These virtual experiments encapsulate the latest state-of-the-art coarse-grained molecular simulation methodologies, accelerated to run on IBM POWER® processors. A backend workflow engine was also created to automatically deploy and execute the models on supercomputers.
Here are some of the comments that we received:
“The iPad app allows us to query the aggregation behaviour of our key surfactants whenever we require, without needing an expert to help us set up the simulation or interpret the results. This represents a significant step forward in the access to supercomputer facilities and is an exciting prospect for product development scientists,” Formulation Manager, Unilever.
Another Unilever participant, described the seamless operation of the application. “It was very easy to operate. I simply keyed in the concentrations of the relevant formulation ingredients into one of the predefined virtual experiments and pressed the start button. The important results were automatically fed back to the interface and dynamically updated as the experiment progressed to completion.”
The mission of our team is to demonstrate the utility of HPC to the formulation industry. Our research goal is to build a virtual chemistry set – a suite of innovative computer-aided-formulation tools to accelerate industrial chemical design. The completion of this industry focus group study is a landmark milestone on the journey towards that objective.
If you are interested in investigating how a virtual chemistry set may revolutionize your industrial chemical design process, please get in touch with us via our webpages below.
(1): The Chemistry Growth Partnership (CGP) – https://admin.ktn-uk.co.uk/app/uploads/2018/07/Formulated-Products-Sector-Strategic-Priorities-2018-Final.pdf
This work was supported by the STFC Hartree Centre’s Innovation Return on Research programme, funded by the Department for Business, Energy & Industrial Strategy. The authors would also like to acknowledge the support of Kirk Jordan, IBM Distinguished Engineer and Chief Science Officer, IBM Research (UK).
Polymer International, What Can Digitization Do For Formulated Product Innovation and Development?, James L. McDonagh, William C. Swope, Richard L. Anderson, Michael A. Johnston. David J. Bray