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Entangled matter displays unusual and attractive properties and mechanisms: tensile strength, capabilities for assembly and disassembly, damage tolerance. While some of the attributes and mechanisms share some traits with traditional…
We use large scale molecular dynamics (MD) simulations to determine the tensile yield mechanism of orthorhombic polyethylene (PE) crystals with finite chains spanning $10^2-10^4$ carbons in length. We find the yield stress $\sigma_y$…
Entangled materials offer attractive structural features including tensile strength and large deformations, combined with infinite assembly and disassembly capabilities. How the geometry of individual particles governs entanglement, and in…
Polymer melts undergoing large deformation by uniaxial elongation are studied by molecular dynamics simulations of bead-spring chains in melts. Applying a primitive path analysis to strongly deformed polymer melts, the role of topological…
In this work, molecular mechanics simulations were performed using a modified embedded-atom method (MEAM) potential to generate the stress-strain responses of a series of n-alkane molecules from ethane (C$_2$H$_6$) to undecane…
In recent years there has been renewed interest in the behavior of dislocations in crystals that exhibit strong atomic scale disorder, as typical of compositionally complex single phase alloys. The behavior of dislocations in such crystals…
Stochastic geometry provides a powerful framework for modelling complex random structures, with applications in physics, materials science, biology, and other fields. The three-dimensional microstructure of polycrystalline materials is…
The mechanical properties of a solid, which relate its deformation to external applied forces, are key factors in enabling or disabling the use of an otherwise optimal material in any application, strongly influencing also its service…
Polyethylene (PE) chains, with CH2 groups replaced by CBr2 at regular intervals ("precision PE"), have been observed to exhibit competing polymorphs driven by a preference for quantized fold lengths by Tasaki et al. Motivated by this recent…
2D crystals, such as graphene, exhibit the higher strength and stiffness of any other known man-made or natural material. So far, this assertion has been primarily based on modelling predictions and on bending experiments in combination…
Micron-scale single crystalline materials deform plastically via large intermittent strain bursts that make the deformation process unpredictable. Here we investigate this stochastic phenomenon by analysing the plastic response of an…
We present an analytical theory for heteropolymer deformation, as exemplified experimentally by stretching of single protein molecules. Using a mean-field replica theory, we determine phase diagrams for stress-induced unfolding of typical…
Plastic deformation of micron-scale crystalline solids exhibits stress-strain curves with significant sample-to-sample variations. It is a pertinent question if this variability is purely random or to some extent predictable. Here we show,…
Modeling liquid crystal elastomers (LCEs) at the molecular level is crucial for the predictable design of energy-conversion and stimuli-responsive materials. Here, we develop a self-consistent field theory for LCEs which captures the…
A coarse-grained molecular dynamics model of linear polyethylene-like polymer chain system was built to investigate the responds of structure and mechanical properties during uniaxial deformation. The influence of chain length, temperature,…
We propose a framework to model elastic properties of polycrystals by coupling crystal orientational degrees of freedom with elastic strains. Our model encodes crystal symmetries and takes into account explicitly the strain compatibility…
Crystalline materials exhibit an hysteresis behaviour when deformed cyclically. The origins of this tension-compression asymmetry have been fully understood only recently as being caused by an asymmetry in the junction strength and a…
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.…
The mechanical resistance of a polyethylene strand subject to tension and the way its properties are affected by the presence of a knot is studied using first-principles molecular dynamics calculations. The distribution of strain energy for…
We present a molecular dynamics study of force patterns, tensile strength and crack formation in a cohesive granular model where the particles are subjected to swelling or shrinkage gradients. Non-uniform particle size change generates…