Related papers: Computational Study of Mechanochemical Activation …
The structural complexity of soft gels is at the origin of a versatile mechanical response that allows for large deformations, controlled elastic recovery and toughness in the same material. A limit to exploiting the potential of such…
Contractile biopolymer networks, such as the actomyosin meshwork of animal cells, are ubiquitous in living organisms. The active gel theory, which provides the thermodynamic framework for these materials, has been mostly used in conjunction…
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…
We present a generic framework for modelling three-dimensional deformable shells of active matter that captures the orientational dynamics of the active particles and hydrodynamic interactions on the shell and with the surrounding…
The effect of chain topology on the statics and dynamics of chain at the interface of two immiscible fluids is studied by means of molecular dynamics simulations. For three topologically different chains, namely, linear, ring, and…
We employ a mathematical model to analyze stress chains in thermoplastic elastomers (TPEs) with a microphase-separated spherical structure composed of triblock copolymers. The model represents stress chains during uniaxial and biaxial…
The presence of nanoparticles in a diblock copolymer leads to changes in the morphology and properties of the matrix and can produce highly organized hybrid materials. The resulting material properties depend not only on the polymer…
An assumption in micromechanical analysis of polymers is that the constitutive polymeric media is non-porous. Non-porosity of media, however, is merely a simplifying assumption. In this paper, we neglect this assumption and studied polymer…
Understanding how to produce forces using biomolecular building blocks is essential for the development of adaptive synthetic cells and living materials. Here we ask whether a dynamic polymer system can generate deformation forces in soft…
We study spontaneous deformations of a ribbon made of nematic polymer networks and activated under the action of a mechanical load. We show that when such ribbons are activated appropriately, the deformations produced can pull back and…
Impact of an intruder on granular matter leads to formation of mesoscopic force networks seen particularly clearly in the recent experiments carried out with photoelastic particles, e.g., Clark et al., Phys. Rev. Lett., 114 144502 (2015).…
We perform off-lattice, canonical ensemble molecular dynamics simulations of the self-assembly of long segmented copolymers consisting of alternating, tunably attractive and hydrophobic {\em binder} domains, connected by hydrophilic {\em…
Mechanochemical processes on surfaces such as the cellular cortex or epithelial sheets, play a key role in determining patterns and shape changes of biological systems. To understand the complex interplay of hydrodynamics and material flows…
Molecular modeling of thermally activated chemistry in condensed phases is essential to understand polymerization, depolymerization, and other processing steps of molecular materials. Current methods typically combine molecular dynamics…
Polymerization and formation of crosslinked polymer networks are important processes in manufacturing, materials fabrication, and in the case of hydrated polymer networks, synthesis of biomedical materials, drug delivery, and tissue…
Using molecular dynamics simulations, we provide chain-level insights into the dissimilarities in rearrangements of polymers under uniaxial tensile and compressive deformation in glassy and semicrystalline samples of varying chain lengths.…
We study the mechanical and conformational properties of networks of helical polymers with a combination of Monte Carlo simulations based on the Wang-Landau algorithm and the Three-chain Model. We find that the stress-strain behavior of…
We used density functional theory (DFT) calculations to investigate the physical origin of the mechano-chemical response of materials interfaces. Our results show that the mechano-chemical response can be decomposed into the contribution…
Nanocomposite materials made of block copolymer and nanoparticles display properties which can be different from the purely polymeric matrix. The resulting material is a crossover of the original properties of the block copolymer and the…
The ability to tune the microstructures formed by block copolymers using accessible physical approaches provides control for practical material applications. A common strategy involves the addition of homopolymers, which can induce…