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The yielding transition that occurs in amorphous solids under athermal quasistatic deformation has been the subject of many theoretical and computational studies. Here, we extend this analysis to include thermal effects at finite shear…
Review of selected fundamental topics on the interaction between phase transformations, fracture, and other structural changes in inelastic materials is presented. It mostly focuses on the concepts developed in the author's group over last…
Topological mechanical metamaterials have enabled new ways to control stress and deformation propagation. Exemplified by Maxwell lattices, they have been studied extensively using a linearized formalism. Herein, we study a two-dimensional…
We consider a stiff polymer chain in poor solvent and apply a force at one end of the chain. We find that by varying the stiffness parameter, polymer undergoes a transition from the globule state to the folded like state. The conformation…
We have carried out experiments to probe the static and dynamic interfacial properties of $\beta$--casein monolayers spread at the air-buffer interface, and analysed these results in the context of models of weak polyampholytes.…
Soft particles such as microgels and core-shell particles can undergo significant and anisotropic deformations when adsorbed to a liquid interface. This, in turn, leads to a complex phase behavior upon compression. Here we develop a…
We analyze plane strain cold rolling processes, at large strains but slow strain rates, by finite element modeling. At low temperatures, slow strain rates, and moderate thickness reductions during rolling (at which Bauschinger effect can be…
The conformations of semiflexible (bio)polymers are studied in flow through geometrically structured microchannels. Using mesoscale hydrodynamics simulations, we show that the polymer undergoes a rod-to-helix transition as it moves from the…
Shapes and energies of icosahedral fullerenes are studied on an atomically detailed level. The numerical results based on the effective binary carbon-carbon potential are related to the theory of elasticity of crystalline membranes with…
We review the physical properties of macromolecular networks, consisting of semiflexible polymers such as actin. We start by giving a theoretical analysis of the conformational statistics and mechanical response of single filaments.…
The art of making structural, polymeric and metallic glasses is rapidly developing with many applications. A limitation to their use is their mechanical stability: under increasing external strain all amorphous solids respond elastically to…
The incredible thermo-mechanical properties of biological materials arise from the microscopic scale due to a complex hierarchical mechanism, regulated by microinstabilities at the molecular level. The description of such complex structures…
Crystalline phase transitions in two-dimensional materials enable precise control over electronic and ferroic properties, making them attractive materials for memory and energy storage applications. In$_2$Se$_3$ is particularly promising…
The authors study the short-time dynamics of helix-forming polypeptide chains using an all-atom representation of the molecules and an implicit solvation model to approximate the interaction with the surrounding solvent. The results confirm…
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 strain-induced phase transformations (PTs) and chemical reactions under high pressure are broadly spread in modern technologies, friction and wear, geophysics, and astrogeology. However, because of very heterogeneous fields of…
We investigate numerically the yielding transition of a two dimensional model amorphous solid under external shear. We use a scalar model in terms of values of the total local strain, that we derive from the full (tensorial) description of…
Mechanical metamaterials are periodic lattice structures with complex unit cell architectures that can achieve extraordinary mechanical properties beyond the capability of bulk materials. A new class of metamaterials is proposed, whose…
We study the mechanics of a reversible decohesion (unzipping) of an elastic layer subjected to quasi-static end-point loading. At the micro level the system is simulated by an elastic chain of particles interacting with a rigid foundation…
In this study we evaluate, at full atomic detail, the folding processes of two small helical proteins, the B domain of protein A and the Villin headpiece. Folding kinetics are studied by performing a large number of ab initio Monte Carlo…