相关论文: Deciphering the Structure of Push-Pull Conjugated …
J-aggregates are a class of low-dimensional molecular crystals which display enhanced interaction with light. These systems show interesting optical properties as an intense and narrow red-shifted absorption peak (J-band) with respect to…
The structure and mechanical properties of a simple two-dimensional model of a cohesive powder are investigated by molecular dynamics simulations. Micromechanical ingredients involve elasticity, friction, a short range attraction and,…
Making solution-cast organic solar cells industrially available generally comes at the cost of significant performance losses compared to device prototypes manufactured under laboratory conditions. Adjusting solvent evaporation kinetics is…
High energy materials such as polymer bonded explosives are commonly used as propellants. These particulate composites contain explosive crystals suspended in a rubbery binder. However, the explosive nature of these materials limits the…
The conformation of polyelectrolytes in the solution state has long been of interest in polymer science. Herein we utilize all atom molecular dynamics simulations (MD) and small-angle x-ray scattering experiments (SAXS) to elucidate the…
Similarly-charged polyelectrolytes are known to attract each other and aggregate into bundles when the charge density of the polymers exceeds a critical value that depends on the valency of the counterions. The dynamics of aggregation of…
Precipitation of fine particles into the base material of a metal is a potent strengthening mechanism. This is numerically analyzed within a continuum framework based on a higher order strain gradient plasticity theory and by use of an…
Crystalline films offer various physical properties based on the modulation of their thicknesses and atomic structures. The layer-by-layer assembly of atomically thin crystals provides powerful means to arbitrarily design films at the…
Particulate composites underpin many solid-state chemical and electrochemical systems, where microstructural features such as multiphase boundaries and inter-particle connections strongly influence system performance. Advances in X-ray…
Assembled monolayers of colloidal particles are crucial for various applications, including opto-electronics, surface engineering, as well as light harvesting, and catalysis. A common approach for self-assembly is the drying of a colloidal…
Understanding interactions between microparticles and lipid membranes is of increasing importance, especially for unraveling the influence of microplastics on our health and environment. Here, we study how a short-ranged adhesive force…
The close packing density of log-normal and bimodal distributed, surface-adsorbed particles or discs in 2D is studied by numerical simulation. For small spread in particle size, the system orders in a polycrystalline structure of hexagonal…
Understanding solution-phase aggregation and dynamics in complex fluids is critical for material processing, yet widely used dynamic light scattering (DLS) fails for strongly attenuating systems such as conjugated polymers. We use X-ray…
Similarly-charged polymers in solution, known as polyelectrolytes, are known to form aggregated structures in the presence of oppositely charged counterions. Understanding the dependence of the equilibrium phases and the dynamics of the…
Photophysical aggregates are ubiquitous in many solid-state microstructures adopted by conjugated polymers, in which $\pi$ electrons interact with those in other polymer chains or those in other chromophores along the chain. These…
Changes in the dynamics of supported polymer films in comparison to bulk materials involve a complex convolution of effects, such as substrate interactions, roughness and compliance, in addition to film thickness. We consider molecular…
We use mesoscale simulations to gain insight into the digestion of biopolymers by studying the break-up dynamics of polymer aggregates (boluses) bound by physical cross-links. We investigate aggregate evolution, establishing that the…
The self-assembly of polymer grafted nanoparticles is more and more used in the field of functional materials. However, there is still a lack of analysis on the dynamic transformation paths of different self-assembly morphologies, which…
Granular packing structures of cohesive micro-sized particles with different sizes and size distributions, including mono-sized, uniform and Gaussian distribution, are investigated by using two different history dependent contact models…
Macroscopic properties of suspensions, such as those composed of globular particles (e.g., colloidal or macromolecular), can be tuned by controlling the equilibrium aggregation of the particles. We examine how aggregation -- and, hence,…