Soft, smart multi-responsive materials: What can we learn from computer simulations?

Design of multi-responsive smart, soft materials is at the onset of many developments in polymer physics, chemical physics, biophysics and biochemistry research [1]. A system is known as smart responsive when a slight change in external stimuli can drastically alter its structure function and stability. Because the properties of these systems are dictated by large conformational/compositional fluctuations, it is very difficult to address these problems within both experimental and theoretical setups. On such system is the acetal based copolymers, consisting of repeat units of hydrophobic (methylene) and hydrophilic (ethylene oxide) monomers [2]. In this presentation, we will discuss the recently developed segment-based generic coarse-grained model of these polymers [3]. Furthermore, we will not only present consistent picture with the existing experimental results, but also show how our approach can be used to interpreting and guiding experiment towards new directions.

[1] D. Mukherji, C. M. Marques, and K. Kremer, Nat. Commun. 5, 4882 (2014).
[2] S. Samanta, D. R. Bogdanowicz, H. H. Lu, and J. T. Koberstein, Macromolecules 49, 1858 (2016).
[3] C. C. de Silva, P. Leophairatana, T. Ohkuma, J. T. Koberstein, K. Kremer, and D. Mukherji, J Chem. Phys. 147, 064904 (2017).