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Accurate thermal analysis of composites and porous media requires detailed characterization of local thermal properties in small scale. For some important applications such as lithium-ion batteries, changes in the properties during the…
The effect of space distribution of randomly-placed particles in a representative composite volume on the thermoelastic effective properties and local stress and strain distribution is analyzed. Quantitative assessment is performed using…
We developed a new physical model to predict macroscopic properties of inorganic molten systems using a realistic description of inter-atomic interactions. Unlike the conventional approach, which tends to overestimate viscosity by several…
Machine learning (ML) accelerates the exploration of material properties and their links to the structure of the underlying molecules. In previous work [J. Shi, M. J. Quevillon, P. H. A. Valen\c{c}a, and J. K. Whitmer, \textit{ACS Appl.…
We have developed a new multiscale simulation technique to investigate history-dependent flow behavior of entangled polymer melt, using a smoothed particle hydrodynamics simulation with microscopic simulators that account for the dynamics…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
This work presents a machine learning approach to predict peak-stress clusters in heterogeneous polycrystalline materials. Prior work on using machine learning in the context of mechanics has largely focused on predicting the effective…
Multi-component polymer systems are of interest in organic photovoltaic and drug delivery applications, among others where diverse morphologies influence performance. An improved understanding of morphology classification, driven by…
The tube model is a central concept in polymer physics, and allows to reduce the complex many-filament problem of an entangled polymer solution to a single filament description. We investigate the probability distribution function of…
The interparticle interactions in a magnetic nanocomposite play a dominant role in controlling the phase transitions superparamagnetic to superspinglass to superferromagnetic. These interactions can be tuned by controlling the size and…
We investigated the surface structure of hydrogels of poly(N,N-dimethylacrylamide) (PDMA) hydrogels synthesized and cross-linked simultaneously by redox free radical polymerization. We demonstrate the existence of a less cross-linked layer…
We present a new simulation technique to study systems of polymers functionalized by reactive sites that bind/unbind forming reversible linkages. Functionalized polymers feature self-assembly and responsive properties that are unmatched by…
This short paper presents the potential of using machine learning to predict materials behaviour in the context of hydrogen interaction with steel. Effort has been made to understand the quality, and amount of data needed to get improved…
Thermoresponsive microgels are one of the most investigated class of soft colloids, thanks to their ability to undergo a Volume Phase Transition (VPT) close to ambient temperature. However, this fundamental phenomenon still lacks a detailed…
This paper reviews the current state-of-the-art in the simulation of the mechanical behavior of polycrystalline materials by means of computational homogenization. The key ingredients of this modelling strategy are presented in detail…
Confinement is a versatile and well-established tool to study the properties of polymers either to understand biological processes or to develop new nano-biomaterials. We investigate the conformations of a semiflexible polymer ring in weak…
Hydrogels are increasingly recognized as a versatile platform for applications spanning from tissue engineering to soft robotics or flexible electronics. Recent efforts have focused on enhancing and tailoring their mechanical performance to…
Randomly branching polymers with {\em annealed} connectivity are model systems for ring polymers and chromosomes. In this context, the branched structure represents transient folding induced by topological constraints. Here we present…
When metallic glasses (MGs) are subjected to mechanical loads, the plastic response of atoms is non-uniform. However, the extent and manner in which atomic environment signatures present in the undeformed structure determine this plastic…
The intracluster medium (ICM), composed of hot plasma, dominates the baryonic content of galaxy clusters and is primarily observable in X-rays. Its thermodynamic properties, pressure, temperature, entropy, and electron density, offer…