EXPLORING THE UNKNOWN: APPLYING MODELLING TO BIO-BASED CHEMICAL DESIGN
Interview to Vince Hop, Process Design Center and BIORING partner
(Interview made on 28th August 2025)
Which is the role of modelling towards more efficient synthesis and future upscale of bio-based building blocks?
The benefit of modelling is in simulating the results from the different parameters used in the synthesis of building blocks, saving a lot of time and resources compared to real tests in the lab. For example, applying process simulators (in PDC we are using Aspen and DWSIM) to a distillation column, we can see how the product distribution would be in the top of the column or at the bottom. Being based on physical properties, all our models are realistic and can help to limit lab trials and reduce error, giving feedback on the synthesis process, including the optimal conditions to perform a lab test and its possible outcome.
We know a model cannot be 100% correct, but verifying and improving its application using lab data help to make results more plausible. This also allows to develop reliable modelling of the chemical synthesis scale-up to larger quantities, compared to what could be possible in the lab.
We also realize scenario-based modelling, to understand where and how the production could take place. We can look at questions such as: what are the differences between realizing everything in a single facility, or having different facilities for each of the sub-processes, maybe in different countries (e.g, to address supply needs)? How these choices impact on overall efficiency and costs? What are the needs in terms of water supply? Are the temperatures too high or low? What is the energy cost?
Modelling new bio-based chemicals like BIORING’s ones, where physical properties are not well known as they are not tested yet, is a bit more difficult, though. Some BIORING components have been synthesized for the first time ever at the beginning of the project, it took time before we had relevant data for modelling: we were exploring the unknown.
How did you face the challenge of dealing with novel chemicals, and limited data?
We initially identified the physical properties of the molecule in the best way possible, basing on similar chemistry present in our databases, and with an iterative conversation between us and researchers in the lab. There were some limits in our modelling: for example we used estimation methods in Aspen to find a component boiling point of 350°C, but in lab, it appeared to be only 160°C: we thus adapted that back into our model and restarted the simulation.
We used process conditions tested in the lab: reaction yields, byproducts, reacting substrates catalyst used and their lifetime, etc. We inserted these elements in the design, and run the model to look at different parameters, such as the costs of the process, and then we suggested to lab researchers trials to improve it. We fed the new data in our model and refined the process again. The input-output iteration with the lab helped to get the most realistic simulation and at the same time adapt and improve “on the fly” experimental procedures.
At the end, we got a spectrum of data on the byproducts, the yields, the energy consumption, and many other parameters. That’s how we iteratively worked with modelling in BIORING.
Did you model also the final costs of the BIORING coatings?
Using PDC proprietary modelling tools (Prosyn.ai), we translated the process data collected into a price tag on what labs were doing and we were able to estimate the cost of the coating. This fed back into BIORING developments, to look for optimisation, for example avoiding some steps or finding a cheaper alternative for specific components or processes.
We also modelled the potential costs of the final coatings, estimating it in euro or dollar per kilogram. However, interpretation of these data has been quite challenging. Since there is no market yet for a bio-based coating with high biobased content, such as the BIORING one, there are no direct competitors that apply a comparable chemical composition.
We face the same issue in calculating our potential market size. To calculate the most optimal cost-production rate we used indicative production quantities of 1000, 2000, 3000, etc. kilogrammes per hour. But it is too early to make a realistic estimation of the market size we will cover: 1%, 10%, 20% or more? We will find it out only after BIORING solutions will be on the market.
Which are the main obstacles in a bio-based modelling process?
Data gaps are one of the main issues of modelling bio-based components, due to the novelty of this research field, the number of new chemicals developed every year, and the necessary confidentiality issues of companies. Sharing data among developers is crucial to overcome this problem: a practice that the European Commission is promoting through its Open Access principle, while respecting due times for allowing companies to exploit their innovations.
The data gap reflects on the modelling time. If most or every data is known, the modelling can be completed in one to three months, depending on the process size. But where data have yet to be generated or are generated alongside the process, the modelling needs to be constantly adapted, like we are doing in BIORING even after two years. This is a never-ending work.
Awareness around modelling needs to be increased. I think some people are not aware of how modelling could help make their research quicker and more efficient. It happened in BIORING too, but after about a year and the first results were presented, its advantages became clear to everybody. Indeed, part of PDC’s core businesses is to make people aware that, involving us since the lab stage, PDC can identify potential bottlenecks during scale-up (or at commercial scale) and help improve the whole development (e.g. suggest experimental trials or different equipment) and with that, reducing the overall costs of a project.
Which is your vision about the development and relevance of the bio-based sector in Europe?
Pushing development towards sustainability and bio-based alternatives is necessary. Overcoming dependence on fossil fuels, improving recycling of materials, reducing carbon footprint, this is where Europe is pioneering.
Currently, the majority of PDC revenues are coming from bio-based or sustainability projects, a great shift compared to our portfolio 10 years ago.
Coatings are still largely fossil-based and applied everywhere, on laminates, furniture, vehicles, etc.; thus, we need projects like BIORING to find alternatives. Even if BIORING turns out not to be cost competitive, its proof of concept is still a large step forward, and then somebody else will take over, adjust and continue our work. What we and similar projects are doing for the coating industry it is a relevant step.
Is there a main challenge to face in developing bio-based products? And how to overcome it?
It is cost. Biomass is inherently more expensive than petroleum and requires complex processing, to be reacted into different platform chemicals, and finally to be synthesised. This makes bio-based chemicals from two to ten times more expensive than fossil-based ones.
Further improvements in research and constant investments will lower its price. Such push is coming from companies, that are driven from society to sell green chemistry, but most importantly from policy makers, mainly in Europe. Without green policy investments and regulations, I think the market will eventually come back to fossil-based.
There are other factors supporting cost reduction. For example, retrofitting: to repurpose an existing plant into new bio-based process, requiring only some adjustment and avoiding the need to buy new equipment. And, most importantly, enabling new technologies, above all AI, allowing faster screening and reducing R&D effort. PDC is updating (e.g. LLM’s and novel technologies) and adopting its proprietary AI tool, Prosyn.ai, already for optimising processes, providing quicker feedback, filling in data gaps, and more for almost 40 years.
Which is BIORING novelty and added value?
Both BIORING process and coating are innovative. The project offers a combination of multiple platform chemicals: the coating application is not the sole purpose, each platform chemicals can be sold and used individually, as intermediates. Coatings is a huge market that need bio-based alternatives, but we can broaden our portfolio applying and further refining our chemicals for different applications: fuels, energy carriers, pharmaceutics, etc.
The Consortium is going to explore how to best utilise all BIORING aspects, including possible use of our intermediates beyond the project. However, ending at TRL5, for a proper scale-up and exploitation BIORING solutions would need another 4-year project, with a bigger end user involvement.
What do you like the most and what are your expectations in participating into BIORING?
I like the diversity and constant challenge it offers. We are almost solving a mystery: how to combine the platform chemicals into one coating. For every platform chemical we design, we also design a new process itself, trying to optimise that specific platform chemical and then optimise the BIORING process.
Initially we only designed the single processes themselves, but now we are also combining each process together, facing crucial questions. Can we use multi-purpose equipment? Can we use heat integration between different plants, to lower the overall energy footprint? Can we recycle chemicals from one subprocess into another, to minimise waste?
About
I’m a consultant in Process Design Centre for a little over two years now, meaning I started together with BIORING, which is my first project. Within PDC I do Conceptual Process Design for new processes and third-party reviews, to identify possible upgrades of existing processes and perform techno-economic analysis to evaluate if those upgrades are sustainable.
For BIORING, PDC is responsible for the Conceptual Process Design, the Data Management/Analysis and Techno-Economic Assessment. We try to design the BIORING process in the most efficient way possible, to have a cost competitive new product for the highly competitive coating market. We also gather data from partners and use data analytical tools to see if there are correlations between components or process conditions, to best define the end product properties, like scratch, UV and chemical resistance, viscosity for easiness of application, etc.
