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At the intersection of experiments and modelling

Doctoral researcher Aleksi Zitting tells about his experiences from working in the SASAMIS project, one of the two Novel Openings projects funded by FinnCERES 2019-2022.

Wood in its many forms is all around us and has been for millennia. Yet many of the mysteries hidden within remain unclear. The robustness of the plant cell wall that provides structure both in forests and buildings also makes it difficult to peer into. Scattering methods provide us a way to "look inside" the cell wall without destructively disturbing the natural nano-architecture.

However, scattering alone cannot tell the full story and it needs a partner. This is where molecular simulations come in. This powerful tool allows investigating essentially any structure we can possibly imagine with limits set only by the available computational power. The most useful way to utilize this tool is to base these structures and their behavior on what we can find in the real world. This is where scattering and simulation truly start to intertwine. The simulation should reproduce the phenomena shown by the scattering, while at the same time, the results of the simulation help in explaining the scattering.

I started working in the FinnCERES-funded SASAMIS project with a background in the pristine numerical world of atomistic simulation. However, I was thrust into the turbulent world of experimental science where the number of variables (and likewise the sources of error) that will or could impact the result instantly goes from countable to uncountable. I was to act as an intermediary between the two, to translate between uncertain reality and pure number crunching. If we can get these two worlds to meet in the middle the benefits are immense. A true-to-nature computational model will enable research at time and length scales way beyond what is possible experimentally, and robust simulations will reveal what happens beneath the uncertainties of a practical measurement, leading to more accurate results.

During my time at Aalto University, I have experienced the expanse of modern scientific work. Long nights at the measurement device, research trips abroad, mingling at conference dinners and, of course, enough data analysis to make one's head spin. Not to mention mulling over various applications, presentations, and research papers. All of this in service of increasing the fundamental understanding of wood and other bio-based materials.

The additional foundational knowledge in materials structure I helped create will hopefully become a part of the long process of developing novel materials and improving existing ones to enhance our lives in a sustainable way. This I cannot do, at least not alone. It is the duty of the entire field to see it through.

Author: Aleksi Zitting Doctoral Researcher Aalto University

SASAMIS Project PIs:

Paavo Penttilä

Academy Research Fellow

Aalto University

Antti Paajanen

Senior Scientist

VTT Technical Research Centre of Finland

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