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Shocks, modelled over a broad range of parameters, are used to construct a new tool to deduce the mechanical energy and physical conditions from observed atomic or molecular emission lines. We compute magnetised, molecular shock models with…
In a recent feature article in this journal, co-authored by Gert van der Heijden, I described the static-dynamic analogy and its role in understanding the localized post-buckling of shell-like structures, looking exclusively at integrable…
The metallurgy and materials communities have long known and exploited fundamental links between chemical and structural ordering in metallic solids and their mechanical properties. The highest reported strength achievable through the…
One of the most exciting applications of artificial intelligence (AI) is automated scientific discovery based on previously amassed data, coupled with restrictions provided by known physical principles, including symmetries and conservation…
Analysis of lithiation and delithiation kinetics in pulse-laser-deposited crystalline thin-film silicon (Si) electrodes is presented. Data from open-circuit relaxation experiments are used in conjunction with a model based on Tafel kinetics…
Many proteins in cells are capable of sensing and responding to piconewton scale forces, a regime in which conformational changes are small but significant for biological processes. In order to efficiently and effectively sample the…
In a recent publication we established an analogy between the free energy of a hard sphere system and the energy of an elastic network [1]. This result enables one to study the free energy landscape of hard spheres, in particular to define…
The breakup of thinning (stretching) liquid ligaments is strongly influenced by localized perturbations arising from impurities or suspended particles. Using numerical simulations and analytical modelling, we investigate the role of a solid…
Within a simple elastic theory, we study the elongation versus force characteristics of a supercoiled DNA molecule at thermal equilibrium in the regime of small supercoiling. The partition function is mapped to the path integral…
Simple expressions for the bending and the base-stacking energy of double-stranded semiflexible biopolymers (such as DNA and actin) are derived. The distribution of the folding angle between the two strands is obtained by solving a…
It is widely known that hydrogels, a class of soft materials made of a polymer chain network, are prone to fatigue failure. To understand the underlying mechanism, here we simulate polymer scission and fatigue initiation in the vicinity of…
Helical molecules change their twist number under the effect of a mechanical load. We study the twist-stretch relation for a set of short DNA molecules modeled by a mesoscopic Hamiltonian. Finite temperature path integral techniques are…
Sacrificial bonds and hidden length in structural molecules account for the greatly increased fracture toughness of biological materials compared to synthetic materials without such structural features, by providing a molecular-scale…
The shear strength of a pre-cracked sandwich layer is predicted, assuming that the layer is linear elastic or elastic-plastic, with yielding characterized by either J2 plasticity theory or by a strip-yield model. The substrates are elastic…
The bonding properties of tilt boundary in poly-silicon and the effect of interstitial impurities are investigated by first-principles. In order to obtain thorough information on the nature of chemical bondings in these solid systems, an…
The partitioning of small molecules in cell membranes---a key parameter for pharmaceutical applications---typically relies on experimentally-available bulk partitioning coefficients. Computer simulations provide a structural resolution of…
Multiple polymer networks, such as double-network elastomers comprising a sacrificial and a matrix network, exhibit exceptional mechanical resilience, commonly attributed to the formation of an extended damage zone before a crack can grow.…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
The process of structural relaxation in disordered solids subjected to repeated tension-compression loading is studied using molecular dynamics simulations. The binary glass is prepared by rapid cooling well below the glass transition…
We perform molecular dynamics simulations under uniaxial tension to investigate the micromechanisms underlying strain hardening in glassy polymers. By decomposing the stress into virial components associated with pair, bond, and angle…