相关论文: Structure-property-function relationships in tripl…
Disordered systems like liquids, gels, glasses, or granular materials are not only ubiquitous in daily life and in industrial applications but they are also crucial for the mechanical stability of cells or the transport of chemical and…
Using first-principles calculations within the generalized gradient approximation, we predicted the lattice parameters, elastic constants, vibrational properties, and electronic structure of cementite (Fe3C). Its nine single-crystal elastic…
The stability and performance of halide perovskite photovoltaic devices are critically limited by progressive defect generation and associated local non-radiative losses during operation. Self-healing of defects provides a promising pathway…
Owing to the possibility of controlling its specific mechanical behaviors up taken by irradiated by light at particular wavelengths, the photoisomerization hydrogels have a broad range of potential applications. A theory connecting the…
Colloidal gels are out-of-equilibrium structures, made up of a rarefied network of colloidal particles. Comparing experiments to numerical simulations, with hydrodynamic interactions switched off, we demonstrate the crucial role of the…
Tissue engineering aims to grow artificial tissues \emph{in vitro} to replace those in the body that have been damaged through age, trauma or disease. A recent approach to engineer artificial cartilage involves seeding cells within a…
This study reports a general scenario for the out-of-equilibrium features of collapsing polymeric architectures. We use molecular dynamics simulations to characterize the coarsening kinetics, in bad solvent, for several macromolecular…
A multi-time extension of a density correlation function is introduced to reveal temporal information about dynamical heterogeneity in glass-forming liquids. We utilize a multi-time correlation function that is analogous to the higher-order…
Using density functional theory calculations, we investigated the properties of few-layer silicene nanosheets, namely bilayers and trilayers, functionalized with group-III or group-V atoms of the periodic table. We considered the…
Molecular dynamics (MD) simulations have been performed to investigate the mechanical properties of hydrogen functionalized graphene allotropes (GAs) for H-coverage spanning the entire range (0-100%). Four allotropes (graphyne, cyclic…
We introduce a model gel system in which colloidal forces, structure, and rheology are measured by balancing the requirements of rheological and microscopy techniques with those of optical tweezers. Sterically stabilized poly(methyl…
Sacrificial bonds and hidden length (SBHL) in structural molecules provide a mechanism for energy dissipation at the nanoscale. It is hypothesized that their presence leads to greater fracture toughness than what is observed in materials…
The one-dimensional problem of selecting the triple helix with the highest volume fraction is solved and hence the condition for a helix to be close-packed is obtained. The close-packed triple helix is shown to have a pitch angle of $v_{CP}…
We study the self-healing process of materials with embedded "glue"-carrying cells, in the regime of the onset of the initial fatigue. Three-dimensional numerical simulations within the percolation-model approach are reported. The main…
Collinear configurations of the helium-like atomic systems, relevant, e.g., for the quasifree mechanism of the double photoionization of helium, are studied, parameterized by the single scalar parameter $-1\leq \lambda\leq1$ ("collinear…
Mechanical stretching behavior of poly(styrene-b-ethylene-co-butylene-b-styrene) (SEBS) triblock copolymer (87 wt% polyethylene-co-butylene (PEB) block, 13 wt% polystyrene (PS) block) was investigated by three different stretching and in…
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…
A micromorphic computational homogenization framework has recently been developed to deal with materials showing long-range correlated interactions, i.e. displaying patterning modes. Typical examples of such materials are elastomeric…
The macroscopic mechanical properties of colloidal particle gels strongly depend on the local arrangement of the powder particles. Experiments have shown that more heterogeneous microstructures exhibit up to one order of magnitude higher…
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…