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This study investigates the molecular-level self-assembly behavior of seven functionalized diamondoids, examining how diverse substituents influence structural organization, thermal stability, and aggregate morphology. Using a combination…
Liquid crystal elastomers are cross-linked elastomer networks with liquid crystal mesogens incorporated into the main or side chain. Polydomain liquid crystalline (nematic) elastomers exhibit unusual mechanical properties like soft…
When a nematic liquid crystal (LC) is confined on a self-closing spherical shell, topological constraints arise with intriguing consequences that depend critically on how the LC is aligned in the shell. We demonstrate reversible dynamic…
We develop a theory of anomalous elasticity in disordered two-dimensional flexible materials with orthorhombic crystal symmetry. Similar to the clean case, we predict existence of infinitely many flat phases with anisotropic bending…
Dimerized valence bond solids appear naturally in spin-1/2 systems on bipartite lattices, with the geometric frustrations playing a key role both in their stability and the eventual `melting' due to quantum fluctuations. Here, we ask the…
We perform numerical simulations of isolated, partially active polymers, driven out-of-equilibrium by a fraction of their monomers. We show that, if the active beads are all gathered in a contiguous block, the position of the section along…
As power systems become more and more interconnected, the inter-area oscillations has become a serious factor limiting large power transfer among different areas. Underdamped (Undamped) inter-area oscillations may cause system breakup and…
We investigate the phase behaviour of a two-dimensional colloidal model system of ultra-soft particles on a substrate which varies periodically along one spatial direction. Our calculations are based on mean-field density functional theory…
A mixture of hard squares, dimers and vacancies on a square lattice is known to undergo a transition from a low-density disordered phase to high-density columnar ordered phase. Along the fully packed square-dimer line, the system undergoes…
The low-temperature properties of amorphous solids are widely believed to be controlled by low-frequency quasi-localized modes. What governs their spatial structure and density is however debated. We study these questions numerically in…
Polymers with active segments constitute prospective future materials and are used as a model for some biological systems such as chromatin. The directions of the active forces are typically introduced with temporal or spatial correlations…
We present results for the nonequilibrium dynamics of collapse for a model flexible homopolymer on simple cubic lattices with fixed and fluctuating bonds between the monomers. Results from our Monte Carlo simulations show that,…
We first argue that the covalent bond and the various closed-shell interactions can be thought of as symmetry broken versions of one and the same interaction, viz., the multi-center bond. We use specially chosen molecular units to show that…
From nanoscale devices including sensors, electronics, or biocompatible coatings to macroscale structural, automotive or aerospace components, fundamental understanding of plasticity and fracture can guide the realization of materials that…
We study the phase behaviour of a binary mixture of colloidal hard spheres and freely-jointed chains of beads using Monte Carlo simulations. Recently Panagiotopoulos and coworkers predicted [Nat. Commun. 5, 4472 (2014)] that the hexagonal…
Dynamic density functionals (DDFs) are popular tools for studying the dynamical evolution of inhomogeneous polymer systems. Here, we present a systematic evaluation of a set of diffusive DDF theories by comparing their predictions with data…
We consider a phase-separating mixture of active and passive fluids and explore morphological asymmetries of the emerging dominantly bicontinous dynamic emulsion. Two-dimensional numerical simulations reveal that the geometric and…
The effect of ring stiffness and pressure on the glassy dynamics of a thermal assembly of two-dimensional ring polymers is investigated using extensive coarse-grained molecular dynamics simulations. In all cases, dynamical slowing down is…
Topological constraints can affect both equilibrium and dynamic properties of polymer systems, and can play a role in the organization of chromosomes. Despite many theoretical studies, the effects of topological constraints on the…
At the heart of the structured architecture and complex dynamics of biological systems are specific and timely interactions operated by biomolecules. In many instances, biomolecular agents are spatially confined to flexible lipid membranes…