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By means of atomistic molecular dynamics simulations we investigate the behaviour of poly(N-isopropylacrylamide), PNIPAM, in water at temperatures below and above the lower critical solution temperature (LCST), including the undercooled…
In this work we use molecular simulations to examine methods of controlling mechanical properties of polymeric glass materials such as elastic moduli, mechanical heterogeneity as well as their glass transition temperature. We study filled…
A simple dynamical system that models the competitive thermokinetics and chemistry of cellulose decomposition is examined, with reference to evidence from experimental studies indicating that char formation is a low activation energy…
This is an integrated experimental and theoretical study of the dynamics and rheology of self-crosslinked, slightly charged, temperature responsive soft Poly(N-isopropylacrylamide) (pNIPAM) microgels over a wide range of concentration and…
The effect of hydrodynamic interactions on the free-solution electrophoresis of polyelectrolytes is investigated with coarse-grained molecular dynamics simulations. By comparing the results to simulations with switched-off hydrodynamic…
The dynamics and structural characteristics of polymethacrylic acid bound rhodamine-123 (PMAAR123) and its interpolymer complex with poly(vinylpyrrolidone) were investigated using single molecular fluorescence studies. The time resolved…
Multi-component metal nanoparticles (NPs) are of paramount importance in the chemical industry, as most processes therein employ heterogeneous catalysts. While these multi-component systems have been shown to result in higher product…
One of the most widely used active materials for phase-change memories (PCM), the ternary stoichiometric compound Ge$_2$Sb$_2$Te$_5$ (GST), has a low crystallization temperature of around 150$^\circ$C. One solution to achieve higher…
We study theoretically using scaling arguments the behavior of polyelectrolyte gels in poor solvents. Following the classical picture of Katchalsky, our approach is based on single chain elasticity but it accounts for the recently proposed…
Polymers contain functional groups that participate in hydrogen bond (H-bond) with water molecules, establishing a robust H-bond network that influences bulk properties. This study utilized molecular dynamics (MD) simulations to examine the…
Potential Energy Surfaces (PESs) are an indispensable tool to investigate, characterise and understand chemical and biological systems in the gas and condensed phases. Advances in Machine Learning (ML) methodologies have led to the…
Electropolishing has found wide application as the final surface treatment of metal products in mechanical engineering and instrumentation, medicine and reflective concentrators for PV cells. It was found that electropolishing (EP) not only…
Polyimides, due to their superior mechanical behavior at high temperatures, are used in a variety of applications that include aerospace, automobile and electronic packaging industries, as matrices for composites, as adhesives etc. In this…
We investigate numerically the dynamical behaviour of a polymer chain collapsing in a dilute solution. The rate of collapse is measured with and without the presence of hydrodynamic interactions. We find that hydrodynamic interactions both…
By employing large-scale molecular dynamics simulations of atomistically resolved oligoelectrolytes in aqueous solutions, we study in detail the first four layer-by-layer deposition cycles of an oligoelectrolyte multilayer made of…
We investigated the complexation of thermoresponsive anionic poly(N-isopropylacrylamide) (PNiPAM) microgels and cationic $\epsilon$-polylysine ($\epsilon$-PLL) chains. By combining electrophoresis, light scattering, transmission electron…
As interest in sustainable materials grows, paper is being reimagined as a multifunctional substrate with significant potential for future technologies for innovative, environmentally friendly solutions. This study investigates the swelling…
Electromechanical coupling is ubiquitous in biological systems with examples ranging from simple piezoelectricity in calcified and connective tissues to voltage-gated ion channels, energy storage in mitochondria, and electromechanical…
We present a novel approach to probe elastic properties of polyelectrolyte multilayer microcapsules. The method is based on measurements of the capsule load-deformation curves with the atomic force microscope. The experiment suggests that…
Optimal characterization of the mechanical properties of both cells and their surrounding is an issue of major interest. Indeed, cell function and development are strongly influenced by external stimuli. Furthermore, a change in cell…